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PDBcal: A Comprehensive Dataset for Receptor-Ligand Interactions with Three-Dimensional structures and Binding Thermodynamics from Isothermal Titration Calorimetry

L. Li, J. J. Dantzer, J. Nowacki, B. J. O'Callaghan and S. O. Meroueh "PDBcal: A Comprehensive Dataset for Receptor-Ligand Interactions with Three-Dimensional Structures and Binding Thermodynamics from Isothermal Titration Calorimetry" Chem. Biol. & Drug Design. (2008) 71:529-32.


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General Info Receptor Ligand PDB
(complex)		 PDB
(receptor)		 ΔG
(kcal/mol)		 ΔH
(kcal/mol)		 TΔS
(kcal/mol)		 ΔCp
(cal/molT)		 Reference
222 16S-rRNA A-site paromomycin 1J7T   -10.3±0.2 -2.8±0.1 7.5±0.3 2005
223 16S-rRNA A-site G418 (geneti 1MWL   -7.5±0.2 -1.7±0.1 5.8±0.3 2005
451 6D9 antibody transition-s 2DQU   -13.46 -9.31±0.05 4.15 -420 2007
19 AAC(6p)-Iy ribostamycin 1S3Z 1B87 -8.3±0.083 -19.9±0.8 -11.6±0.81 2002
20 AAC(6p)-Iy kanamycin B   1B87 -7±0.07 -13±0.52 -6±0.42 2002
21 AAC(6p)-Iy tobramycin   1B87 -7.3±0.07 -12.1±0.48 -4.8±0.34 2002
22 AAC(6p)-Iy dibekacin   1B87 -7.4±0.07 -12.8±0.51 -5.4±0.38 2002
23 AAC(6p)-Iy gentamicin C   1B87 -6.4±0.06 -8.1±0.32 -1.7±0.12 2002
24 AAC(6p)-Iy kanamycin A   1B87 -6.6±0.07 -9.6±0.38 -3.3±0.23 2002
25 AAC(6p)-Iy amikacin   1B87 -6.6±0.07 -5.7±0.23 0.9±0.06 2002
26 AAC(6p)-Iy sisomicin   1B87 -7.2±0.07 -8.9±0.36 -1.7±0.12 2002
27 AAC(6p)-Iy netilmicin   1B87 -7.3±0.07 -6±0.24 1.3±0.09 2002
28 AAC(6p)-Iy butirosin   1B87 -8.1±0.08 -12.6±0.5 -4.5±0.32 2002
29 AAC(6p)-Iy neomycin B   1B87 -7.5±0.08 -14.7±0.59 -7.2±0.5 2002
30 AAC(6p)-Iy paromomycin   1B87 -6.8±0.07 -7.5±0.3 -0.7±0.05 2002
31 AAC(6p)-Iy lividomycin   1B87 -7.3±0.07 -9.4±0.38 -2.1±0.15 2002
32 AAC(6p)-Iy+CoA lividomycin   1B87 -8.5±0.09 -10.6±0.42 -2.1±0.15 2002
283 Ab 3B44 (anti-NP 4-hydroxy-3- 1YUH   -11.8±0.1 -16.5±0.2 -4.69±0.27 -363 1995
295 Abl-SH3 domain p40 decapept   1ABQ -7.7 -21.1 -13.4 2004
294 Abl-SH3 domain p41 decapept 1BBZ 1ABQ -7.7 -21.9 -14.2 -174 2004
296 Abl-SH3 domain p7 decapepti   1ABQ -7.6 -18.3 -10.7 2004
297 Abl-SH3 domain p17 decapept   1ABQ -6.9 -17.5 -10.6 2004
298 Abl-SH3 domain p0 decapepti   1ABQ -6.9 -17 -10.1 2004
299 Abl-SH3 domain 3BP1 decapep   1ABQ -6.1 -16.7 -10.6 2004
213 acteylhexosaminy UDP-GalNAc 1OMZ 1OMX -5.84±0.07 -2.1±0.07 3.74 2005
214 acteylhexosaminy UDP-GlcNAc 1ON6 1OMX -5.84±0.07 -1.98±0.07 3.87 2005
434 Aldose reductase lead 1 2IKG   -8.46 -6.11±0.29 2.34 2007
435 Aldose reductase lead 2 2IKH   -7.48 -2.08±0.24 5.4 2007
436 Aldose reductase lead 3 2IKI   -10.2 -14.83±0.33 -4.63 2007
437 Aldose reductase lead 4 2IKJ   -10.08 -18.89±0.29 -8.81 2007
262 Aminoglycoside-3 kanamycin A   1J7I -7.4 -33 -25.6 2004
263 Aminoglycoside-3 kanamycin B   1J7I -9.2 -22.4 -13.2 2004
264 Aminoglycoside-3 tobramycin   1J7I -8.7 -29.2 -20.5 2004
265 Aminoglycoside-3 amikacin   1J7I -5.7 -19.5 -13.8 2004
266 Aminoglycoside-3 ribostamycin   1J7I -8.1 -30.1 -22 2004
267 Aminoglycoside-3 neomycin B   1J7I -9.3 -33.4 -24.1 2004
268 Aminoglycoside-3 paromomycin   1J7I -9 -30.4 -21.4 2004
269 Aminoglycoside-3 lividomycin   1J7I -8.6 -33.6 -25 2004
284 apocytochrome b5 heme   1YYJ -11±0.2 -17±1 -5.69 381 1997
145 B-FABP docosahexaen 1FDQ 1JJX -10.1 -12.71±1.15 -2.6±1.15 2000
300 B-FABP lauric acid   1JJX -8.81±0.07 -8.91±0.43 -0.1±0.53 2000
301 B-FABP palmitoleic   1JJX -10.23±0.02 -10.32±0.55 0.07±0.53 2000
302 B-FABP oleic acid   1JJX -10.16±0.02 -11.63±0.72 -1.46±0.69 2000
303 B-FABP linoleic aci   1JJX -9.62±0.09 -12.21±1.39 -2.58±1.36 2000
304 B-FABP arachidonic   1JJX -9.27±0.05 -14.4±1.58 -5.16±1.58 2000
305 B-FABP alpha-linole   1JJX -10.48±0.03 -14.43±1.43 -3.94±1.39 2000
306 B-FABP eicosapentae   1JJX -10.14±0.22 -12.47±0.57 -2.27±0.79 2000
410 beta-Lg A (bovin peptide-site   1CJ5 -4.55 -5.95±1.9 -1.4 2006
276 beta-Lg A (bovin peptide-site   1CJ5 -4.02 -4.47±3.95 -0.45 2006
277 beta-Lg A (bovin peptide-site   1CJ5 -3.5 29.44±3.63 32.8 2006
46 BirA biotin 1HXD 1BIA -9.9 -9.4 0.5 -190 2002
47 BirA biotin-5p-AM 2EWN 1BIA -14 -5.8 8.1 -200 2002
103 bovine carbonic ArEG1OMe   1V9E -9.84±-0.09 -10.2±0.5 0.5±0.5 -40 2006
102 bovine carbonic p-H2NSO2C6H4   1V9E -8.59±0.02 -14.8±0.4 -6.26±0.5 2006
101 bovine carbonic p-H2NSO2C6H4   1V9E -9.13±0.1 -10.8±0.4 -1.64±0.5 2006
105 bovine carbonic ArEG2OMe   1V9E -9.64±0.07 -10±0.3 -0.4±0.3 2006
106 bovine carbonic ArEG3OMe   1V9E -9.54±0.06 -10±0.3 -0.4±0.3 2006
107 bovine carbonic ArEG4OMe   1V9E -9.44±0.05 -9.4±0.3 0.03±0.3 2006
108 bovine carbonic ArEG5OMe   1V9E -9.39±0.04 -9±0.3 0.4±0.3 -40 2006
109 bovine carbonic ArGlyO-   1V9E -8.98±0.02 -13.3±0.4 -4.3±0.4 -24 2006
110 bovine carbonic ArGly2O-   1V9E -9.13±0.03 -12.9±0.4 -3.8±0.4 2006
111 bovine carbonic ArGly3O-   1V9E -9.05±0.03 -12.3±0.4 -3.2±0.4 -18 2006
112 bovine carbonic ArGly4O-   1V9E -9±0.02 -11.1±0.5 -2.2±0.5 -20 2006
113 bovine carbonic ArGly5O-   1V9E -8.91±0.02 -11.1±0.5 -2.2±0.5 -20 2006
115 bovine carbonic ArSar1O-   1V9E -8.46±0.02 -11.7±0.4 -3.2±0.4 -43 2006
116 bovine carbonic ArSar2O-   1V9E -8.89±0.02 -11.5±0.4 -2.6±0.4 2006
117 bovine carbonic ArSar3O-   1V9E -8.81±0.02 -10.4±0.4 -1.62±0.4 -45 2006
118 bovine carbonic ArSar4O-   1V9E -8.71±0.03 -10±0.4 -1.3±0.4 2006
119 bovine carbonic ArSar5O-   1V9E -8.65±0.03 -9.5±0.3 -0.9±0.3 -49 2006
232 bovine spleen ga disaccharide 1SLT   -5.47±0.45 -7.76±1.29 -2.29±1.36 1998
82 bovine trypsin N(alpha)-(2- 1K1I 1N6X -8.69 -10.89±0.12 -2.2±0.12 -619 2001
84 bovine trypsin N(alpha)-(2- 1K1J 1N6X -10.41 -9.46±0.24 0.96±0.26 -621 2001
85 bovine trypsin N(alpha)-(2- 1K1L 1N6X -9.74 -7.86±0.24 1.89±0.31 -525 2001
86 bovine trypsin N(alpha)-(2- 1K1M 1N6X -10.2 -8.22±0.19 1.96±0.21 -611 2001
87 bovine trypsin CRC220 1K1N 1N6X -9.15 -5.9±0.29 2.53±0.29 -287 2001
319 bovine trypsin phenylalanin   1N6X -10.15 -6.47±0.26 3.68±0.31 2001
320 bovine trypsin phenylalanin   1N6X -8.84 -4.04±0.19 4.92±0.29 -666 2001
321 bovine trypsin phenylalanin   1N6X -8.48 -6.4±0.19 2.08±0.21 -540 2001
322 bovine trypsin Napsagatran   1N6X -7.64 -7.52±0.21 0.12±0.24 -217 2001
176 BtkPH domain Ins(1,3,4,5) 1B55   -9.8 6.7±0.1 16.5 1999
177 BtkPH domain mut Ins(1,3,4,5) 1BWN   -9.33 6.4±0.1 15.7 1999
246 CAP cAMP-1 1G6N   -10.3 -1.8 8.5 2006
247 CAP cAMP-2 1G6N   -7.5 -2.9 4.6 2006
310 cardiac calseque amitriptylin   1SJI -6.58 -9.8 -3.25 2005
309 cardiac calseque doxorubicin   1SJI -6 -3.7 2.3 2005
226 cardiac calseque promethazine   1SJI -6.58 -12.5 -5.87 2005
227 cardiac calseque chlorpromazi   1SJI -6.16 -11.7 -5.54 2005
307 cardiac calseque trifluoperaz   1SJI -6.62 -14.6 -7.96 2005
308 cardiac calseque daunorubicin   1SJI -6.25 -4.3 1.94 2005
311 cardiac calseque nortriptylin   1SJI -6.76 -2.8 3.94 2005
74 CB41 (anti-p24 ( h-pep 1BOG 1CFQ -10.5 -13.9 -3.4 -257 2003
75 CB41 (anti-p24 ( d-pep 1CFT 1CFQ -7.7 -12.3 -4.6 2003
76 CB41 (anti-p24 ( e-pep 1CFN 1CFQ -10.4 -15.6 -5.2 -286 2003
77 CB41 (anti-p24 ( u-pep 1CFS 1CFQ -9.9 -15.3 -5.4 -233 2003
312 CB41 (anti-p24 ( GA-pep   1CFQ -9.9 -11.4 -1.5 2003
313 CB41 (anti-p24 ( AT-pep   1CFQ -9.3 -11.1 -1.8 2003
314 CB41 (anti-p24 ( SE-pep   1CFQ -7 -17.5 -10.4 2003
231 CHORISMATE MUTAS Transition S 1ECM   -7.6 -3.2±0.1 4.4 -88 1998
197 concanavalin A pyranoside 1 1GIC 1GKB -5.5±0.1 -4.5±0.03 -0.11±0.2 2005
317 concanavalin A septanosides   1GKB -3.6±0.3 -2.7±0.2 0.95±0.3 2005
316 concanavalin A pyranoside 2   1GKB -4.5±0.03 -3.5±0.9 0.98±0.2 2005
318 concanavalin A septanosides   1GKB -3.6±0.3 -2.4±0.8 1.2±1.1 2005
271 concanavalin A d methyl alpha   1GKB -5.3 -7.9 -2.6 2006
273 concanavalin A d ANS (site1)   1GKB -7.2±0.13 0.04±0.02 7.16±0.12 2006
274 concanavalin A d ANS (site2)   1GKB -4.98±0.09 -1.95±0.15 2.98±0.09 2006
95 CRP mutant (pH5. cAMP 1HW5   -4.44±0.07 1.15±0.1 5.54±0.14 2001
96 CRP mutant (pH7. cAMP 1HW5   -6.78±0.12 -0.98±0.14 5.82±0.85 2001
45 DNA gyrase novobiocin 1AJ6   -8.1±0.1 -17.5±0.1 -9.4±0.1 -454 1997
211 DNA(CGCGAATTCGCG Hoechst 3325 1D46   -11.8±0.1 10±0.1 21.8±0.1 2005
104 DPPA GlyLeu 1DPP 1DPE -8.08 -10.41 -2.33 2000
127 DPPA AlaThr   1DPE -10.61 -12.75 -2.14 2000
126 DPPA AlaVal   1DPE -10.52 -9.88 0.64 2000
128 DPPA LysAla   1DPE -10.4 -11.74 -1.34 2000
129 DPPA AlaAla   1DPE -10.38 -13.42 -3.04 2000
130 DPPA AlaSer   1DPE -10.36 -12.58 -2.22 2000
131 DPPA AlaLys   1DPE -10.31 -10.78 -0.47 2000
132 DPPA AlaLeu   1DPE -10.22 -7.63 2.59 2000
133 DPPA AlaIle   1DPE -9.87 -8.91 0.96 2000
136 DPPA SerAla   1DPE -9.82 -12.88 -3.06 2000
135 DPPA AlaPhe   1DPE -9.82 -12.22 -2.4 2000
137 DPPA ThrSer   1DPE -9.67 -18.07 -8.4 2000
138 DPPA AlaTyr   1DPE -9.23 -12.37 -3.14 2000
139 DPPA AlaPro   1DPE -9.23 -8.91 0.32 2000
140 DPPA AlaTrp   1DPE -9.01 -11.08 -2.07 2000
141 DPPA AlaAsp   1DPE -8.1 -8.35 -0.25 2000
142 DPPA GlyTyr   1DPE -7.57 -8.48 -0.91 2000
143 DPPA LeuTrp   1DPE -7.32 -12.69 -5.37 2000
144 DPPA AspAla   1DPE -7.11 -10.32 -3.21 2000
241 ECorL (Erythrina GalNAc 1AX0 1AXY -4.28±0.05 -5.49±0.38 -1.22±0.38 1996
242 ECorL (Erythrina Lac 1AX1 1AXY -4.49±0.02 -9.84±0.6 -5.37±0.6 1996
243 ECorL (Erythrina LacNAc 1AX2 1AXY -5.42±0.02 -11.25±0.62 -5.93±0.68 1996
325 ECorL (Erythrina 2p-FL   1AXY -4.85±0.02 -4.3±0.21 0.55±0.09 1996
326 ECorL (Erythrina Gal   1AXY -4.35±0.05 -3.27±0.24 1.09±0.24 1996
327 ECorL (Erythrina Me-alpha-Gal   1AXY -4.32±0.05 -5.16±0.36 -0.85±0.36 1996
328 ECorL (Erythrina Me-beta-Gal   1AXY -3.89±0.05 -4.35±0.31 -0.47±0.31 1996
329 ECorL (Erythrina Me-alpha-DNS   1AXY -7.57±0.31 -5.52±0.17 2.14±0.06 1996
330 ECorL (Erythrina D-Fucose   1AXY -3.63±0.48 -1.12±0.1 2.51±0.28 1996
179 EcWT paromomycin 1PBR 1A3M -8.6±0.2 -3.1±0.1 5.5 2004
180 EcWT A1408G muta paromomycin 1FYP 1FYO -8.3±0.1 1.1±0.1 9.4 2004
44 EphB4 NYLF-RAW 2BBA   -9.8±0.1 -15.5±0.1 -5.7±0.1 2006
244 EPSP synthase S3P 1G6T 1EPS -6.86±0.04 -5.2±0.1 1.62±0.18 1996
331 EPSP synthase inhibitor 4   1EPS -8.61±0.04 -2.9±0.1 5.73±0.12 1996
332 EPSP synthase inhibitor 13   1EPS -6.34±0.17 -1.4±0.01 4.92±0.24 1996
333 EPSP synthase PEP   1EPS -4.68±0.02 -4.9±0.3 -0.18±0.24 1996
334 EPSP synthase glyphosate   1EPS -2.64±0.1 -13.7±1.6 -11±1.65 1996
245 EPSP synthase, S glyphosate 1G6S 1G6T -9.37±0.11 -19±0.4 -9.57±0.54 1996
80 Fab tAb2 e-pep (VVSHF 1E4X   -10.3 -24.8 -14.5 2001
81 Fab tAb2 hc-pep2 (cyd 1E4W   -10.3 -26.7 -16.4 2001
285 FabI 2-(2-hyroxyp   1DFI -9.31 -20.48±0.48 -10.94 -880 2004
286 FabI 5-methyl-2-(   1DFI -10.94 -19.39±0.29 -8.46 -800 2004
287 FabI 5-ethyl-2-(2   1DFI -12 -17.48±0.29 -5.51 -1200 2004
288 FabI 5-propyl-2-(   1DFI -11.7 -16.41±0.19 -4.73 -1280 2004
228 FadR myristoyl-Co 1H9G 1E2X -9.72±0.45 -20.66±1.86 -10.92±1.93 1998
335 FadR palmitoyl-Co   1E2X -8.96±0.43 -16.67±2.6 -7.74±2.7 1998
336 FadR oleoyl-CoA   1E2X -9.89±0.05 -19.73±0.67 -9.84±0.72 1998
251 FRP (flavin redu FMN (oxidize 1BKJ   -9.3 -21.5±0.4 -12.2 -1670 2006
79 glycohydrolitic chitotriose 1LZB 1LZA -7±0.01 -14.1±0.06 -7.1 -119 2003
337 glycohydrolitic chitobiose   1LZA -4.99 -11.22±0.04 -6.23 -83 2003
72 Glycyl-tRNA Synt adenosine 5p 1B76 1ATI -7.31±0.33 -17.2±2.05 -8.81±1 2003
233 Grb2-SH2 pY317 (Ac-Sp 1JYR 1JYU -9.12±0.02 -7.94±0.15 1.18±0.15 -146 1997
338 Grb2-SH2 Ac-ApYVNVQ-N   1JYU -8.95±0.13 -7.19±0.37 1.75±0.5 1997
339 Grb2-SH2 Ac-SpYANVQ-N   1JYU -7.73±0.05 -8.54±0.01 -0.81±0.06 1997
340 Grb2-SH2 Ac-SpYVAVQ-N   1JYU -4.62±0.08 -1.95±0.02 2.67±0.07 1997
341 Grb2-SH2 Ac-SpYVNAQ-N   1JYU -8.17±0.08 -5.97±0.19 2.21±0.27 1997
342 Grb2-SH2 Ac-SpYVNVA-N   1JYU -8.72±0.11 -7.14±0.56 1.58±0.67 1997
215 Grb7-SH2 PY1139 1MW4   -7.7±0.04 -4.66±0.05 3.04±0.09 2005
444 griffithsin mannose 2GUD 2GTY -5.53±0.08 -0.081±0.002 5.45±0.08 2007
445 griffithsin maltose 2HYR 2GTY -4.72±0.26 -0.048±0.005 4.67±0.26 2007
446 griffithsin 6alpha-manno 2HYQ 2GTY -5.65±0.12 -0.072±0.002 5.58±0.12 2007
270 Guanine Riboswit 2,6-diaminop 2B57   -10.73 -40.3±2.91 -29.59±1.21 2006
234 Gyrase B Fragmen Clorobiocin 1KZN   -9.785 -8.79±0.43 0.995 1997
73 hCyp18 (human cy CsA (cyclosp 1CWA 1OCA -10.9±0.03 -14.7±0.03 -3.8 -435.8 2003
55 hemophore HasAsm heme 1DKH 1YBJ -14.59±0.19 -25.17±0.91 -10.58±0.93 2003
272 hGST P1-1 GNSO 2A2R 16GS -11.6±0.1 -29.9±2.3 -18.3±2.3 2006
51 hGST P1-1 (human S-hexylGSH ( 9GSS 16GS -8.04±0.02 -16.13±0.07 -8.04±0.07 -441.6 2003
52 hGST P1-1 (human GSH(glutathi 6GSS 16GS -5.53±0.02 -11.21±0.12 -5.65±0.12 -294.2 2003
50 hGST P1-1 Y49F m GSH (glutath   22GS -4.88±0.01 -13.04±0.14 -9.17±0.14 -199.5 2003
53 hGST P1-1 Y49F m S-hexylGSH (   22GS -7.66±0.02 -17.14±0.08 -9.45±0.08 -333.6 2003
92 HIV-1 gp41 D10-p1 1CZQ 1AIK -6.88±0.01 -16.55±0.08 -9.69±0.09 2001
7 HIV-1 protease TMC-126   1HHP -15.6 -12 3.6 -350 2002
8 HIV-1 protease amprenavir   1HHP -13.2 -6.9 6.3 -440 2002
291 HIV-1 protease KNI-764   1HHP -14.9 -8 6.9 2002
290 HIV-1 protease KNI-272 1HPX 1HHP -13.3 -5.4 7.9 2003
181 HIV-1 protease TMC114 1T3R   -15.2 -12.1 3.1 2004
182 HIV-1 protease APV 1HPV 1HHP -12.6 -7.3 5.3 2004
203 HIV-1 protease atazanavir 2AQU 1HHP -15 -4.6 10.4 2005
204 HIV-1 protease ritonavir 1HXW   -13.63±0.07 -2.5 11.1 2005
205 HIV-1 protease lopinavir 1MUI 1HHP -14.24±0.12 2.8 17 2005
206 HIV-1 protease nelfinavir 1OHR 1HHP -12.51±0.1 3.6 16.1 2005
207 HIV-1 protease acetyl pepst 5HVP   -8.84±0.04 6.7 15.5 2005
208 HIV-1 protease Indinavir 2BPX   -12.58±0.1 2.1 14.7 2005
289 HIV-1 protease saquinavir   1HHP -13.07±0.05 2 15.1 2005
439 HIV-1 protease Tipranavir ( 2O4P 1HHP -14.6 -0.7 13.9 2007
440 HIV-1 protease Atazanavir ( 2O4K 1HHP -14.3 -4.2 10.1 2007
441 HIV-1 protease Lopinavir (L 2O4S 1HHP -14.3 -2.4 11.9 2007
183 HIV-1 protease m APV 1T7J   -11.7 -7 4.7 2004
184 HIV-1 protease m TMC114 1T7I   -13.7 -10 3.7 2004
442 HIV-1 protease M Tipranavir ( 2O4L   -12.5 -4.3 8.2 2007
443 HIV-1 TRM protea Tipranavir ( 2O4N   -10.6 -3.6 6.9 2007
199 HMG-CoA reductas fluvastain 1HWI   -9±0.4 0 9±0.4 2005
200 HMG-CoA reductas cerivastatin 1HWJ   -11.4±0.4 -3.3±0.2 8.1±0.4 -150 2005
201 HMG-CoA reductas atorvastatin 1HWK   -10.9±0.8 -4.3±0.1 6.6±0.6 -170 2005
202 HMG-CoA reductas rosuvastatin 1HWL   -12.3±0.7 -9.3±0.1 3±0.7 -460 2005
186 HSA (human serum halothane 1E7B 1E78 -3.55 -4.86±0.1 -1.31±0.02 2004
187 HSA (human serum propofol 1E7A 1E78 -4.47 -15.4±6.2 -15.6±4.3 2004
343 HSA (human serum desflurane   1E78 -4.786 -3.684±0.554 1.102±0.589 2004
344 HSA (human serum isoflurane   1E78 -4.433 -3.737±0.07 0.696±0.118 2004
345 HSA (human serum enflurane   1E78 -4.262 -5.267±0.08 -1.005±0.122 2004
346 HSA (human serum sevoflurane   1E78 -3.598 -1.699±0.675 1.899±1.104 2004
278 Human EphB4 Ephr YLFS-RAW 2BBA   -9.7±0.2 -13.8±0.5 -4.4±0.1 2006
221 human galectin-3 NacNAc 1KJL   -5.6 -9.6±0.6 -4 2005
279 human growth hor Magnesium   1HGU -5.95 -4.23 1.72 2006
256 Human peptidyl p peptide 1   1NMV -10.65±0.06 -6.3±0.02 5±0.09 2006
257 Human peptidyl p peptide 2   1NMV -8.58±0.07 -5±0.09 3.3±0.2 2006
403 human renin compound 7 2I4Q   -9.27 -8.9 0.37 2007
402 human renin compound 3 2IKU   -9.77 -10 -0.23 2007
401 human renin compound 1 2IKO   -7.5 -9.5 -2 2007
405 human renin compound 11 2IL2   -9.78 -9.35 0.43 2007
404 human renin compound 8 2G1S   -8.77 -6.8 1.97 2007
123 human stromelysi PD169469   1CQR -8.33±0.88 -11.5±0.2 -3.17±0.89 2000
124 human stromelysi PD166793   1CQR -9.62±0.13 -10.1±0.3 -0.48±0.33 2000
88 human thrombin inogatran 1K21 2AFQ -11.42 -13.81±0.48 -2.39 -631 2001
89 human thrombin melagatran 1K22 2AFQ -11.44 -8.84±0.29 2.6 -678 2001
323 human thrombin Napsagatran   2AFQ -9.63 -5.83±0.21 3.8 -599 2001
324 human thrombin CRC220   2AFQ -11.75 -11.58±0.24 0.17 -869 2001
438 hydrolytic antib transition-s 2DQT   -13.46 -9.31±0.05 4.15 2007
190 I-domain of LFA- inhibitor 1RD4 1LFA -10.73 -7.7 3.03 2004
248 I-FABP ANS (1 -Sulf   1AEL -6.9 -8.6 -1.8 1996
237 Iron(II) lipoxyg 4-nitrocatec 1NO3 1RRH -7.8±0.2 -6±1 5±4 1998
351 Iron(II) lipoxyg 3,4-dihydrox   1RRH -6.7±0.2 -10±2 -3.6±2.1 1998
348 ketopantoate red NADPH   1KS9 -8.89±0.03 -3.16±0.01 5.73±0.04 2005
347 ketopantoate red NADP+ 1YJQ 1KS9 -7.13±0.05 -3.15±0.06 3.97±0.08 2005
349 ketopantoate red ketopantoate   1KS9 -3.13±0.01 -5.6±0.1 -2.5±0.1 2005
350 ketopantoate red pantoate   1KS9 -4.91±0.02 -8.1±0.2 3.2±0.2 2005
407 ketopantoate red 2p-phospho-A 1YON 1KS9 -5.8±0.07 -3.01±0.31 2.79±0.41 2006
252 lactose permease TDG (thiodig 1PV7 1PV6 -6 -5.6 0.4 2006
390 Lck SH2 domain Lck Tyr(P)-5   1BHH -7.34 -8.38 -1.05 1995
229 Lck SH2 domain EPQ(pY)EEIPI 1LCJ 1BHH -9.58 -9.24 0.33 1998
377 Lck SH2 domain EPQ(pY)EEEPI   1BHH -9.1 -7.81 1.29 1998
378 Lck SH2 domain EPQ(pY)EEVPI   1BHH -9.27 -6.83 2.44 1998
255 LTB4 12HD/PGR indomethacin 2DM6 1V3T -5.4 -20.2±2.28 -14.8 2006
219 lumazine synthas TS-44 1W19   -7.82±0.08 -12.72±0.6 -4.9 2005
220 lumazine synthas TS-70 1W29   -7.69±0.02 -13.83±0.39 -6.14 2005
447 lumazine synthas GJ43   2JFB -8.63±0.02 -8.97±0.05 -0.35±0.003 2007
1 luminase synthas JC33 2C97   -8.52±0.05 -10.52±0.11 -2 2006
258 luminase synthas TS13 2C9B   -7.68±0.04 -12.87±0.22 -5.19±0.003 2006
259 luminase synthas TS50 2C92   -7.88±0.11 -15.14±0.55 -7.27±0.006 2006
260 luminase synthas TS51 2C94   -9.45±0.07 -9.83±0.09 -0.38±0.003 2006
261 luminase synthas TS68 2C9D   -8.76±0.07 -8.46±0.12 0.29±0.003 2006
411 MMP-12 AHA 1Y93 1OS9 -3.01 -3.18 -0.17 2007
412 MMP-12 compound 1   1OS9 -9.83 -9.09 0.74 2007
413 MMP-12 compound 2   1OS9 -9.8 -6.77 3.03 2007
414 MMP-12 compound 3   1OS9 -10.5 -8.52 1.98 2007
415 MMP-12 compound 4   1OS9 -11.76 -8.85 2.91 2007
416 MMP-12 compound 5   1OS9 -10.09 -6.46 3.63 2007
417 MMP-12 compound 6   1OS9 -11.05 -9.65 1.4 2007
418 MMP-12 compound 8   1OS9 -11.22 -8.39 2.83 2007
419 MMP-12 compound 9   1OS9 -10.86 -8.12 2.74 2007
420 MMP-12 compound 12 1Z3J 1OS9 -11.42 -8.24 3.18 2007
421 MMP-12 compound 13   1OS9 -11.05 -8.89 2.16 2007
422 MMP-12 compound 14   1OS9 -11.12 -8.08 3.04 2007
423 MMP-12 galardin   1OS9 -11.05 -4.07 6.98 2007
424 MMP-12 actinonin   1OS9 -9.53 2.2 11.73 2007
191 MUP-1 (major uri IBMP 1QY1 1QY0 -8.1±0.07 -10.64±0.1 -2.54±0.12 2004
192 MUP-1 (major uri IPMP 1QY2 1QY0 -9.2±0.03 -11.44±0.21 -2.24±0.21 2004
408 MUP-1 (major uri nonanol 1ZNK 1QY0 -9.27±0.05 -15.19±0.1 -5.92±0.12 2006
409 MUP-1 (major uri octanol 1ZNH 1QY0 -8.5±0.02 -13.85±0.14 -5.35±0.14 2006
209 MUP-1 mutant (Y1 2-isobutyl-3 1YP6 1YP7 -8.43±0.02 -7.51±0.19 0.92±0.19 2005
66 MUP-I (mouse maj SBT (2-sec-b 1I06 1I04 -8.38±0.52 -11.2±0.34 -2.78±0.14 -165 2003
67 MUP-I (mouse maj IBT (isobuty   1I04 -9.04±0.45 -11.9±0.34 -2.87±0.14 -56 2003
68 MUP-I (mouse maj PT (2-n-prop   1I04 -8.16±0.41 -10.7±0.32 -2.6±0.13 -53 2003
69 MUP-I (mouse maj IPT (2-isopr   1I04 -7.79±0.39 -10.8±0.32 -3.04±0.15 -111 2003
70 MUP-I (mouse maj ET (2-ethyl-   1I04 -6.93±0.35 -10±0.33 -3.1±0.16 -45 2003
71 MUP-I (mouse maj MT (2-methyl   1I04 -5.61±0.28 -9.7±0.32 -4.18±0.21 -134 2003
90 MurA UDPNAG 1UAE 1NAW -6 6.88 12.87 2001
216 murine ferrochel mesoporphyri 1C1H 1DOZ -7.21 -23.19 -15.98 2005
78 MutT 8-oxo-dGMP 1PUN 1MUT -9.8±0.2 -39±0.7 -29.2±0.7 2002
93 NDP kinase 3p-deoxyADP 1HIY 2NCK -4.72 -2.4 2.3 2001
353 NDP kinase GDP   2NCK -5.74 -5.5 0.3 2001
354 NDP kinase IDP   2NCK -5.35 -3 2.4 2001
355 NDP kinase Mg-ADP   2NCK -5.8 -2.5 3.3 2001
356 NDP kinase 2p-deoxyADP   2NCK -4.95 -2.6 2.4 2001
357 NDP kinase 3p-NH2ADP   2NCK -4.13 -0.6 3.5 2001
358 NDP kinase AMP-PNP   2NCK -4.86 -0.6 4.3 2001
359 NDP kinase TDP   2NCK -4.68±0.1 -3.2±0.2 1.5±0.3 2001
360 NDP kinase UDP   2NCK -4.38 -1.7 2.7 2001
361 NDP kinase CDP   2NCK -3.93 -1 2.9 2001
362 NDP kinase AZTDP   2NCK -4.08 -3.3 0.8 2001
432 NDP kinase ADP   2NCK -5.72±0.1 -4.2±0.6 1.1±0.6 2001
148 OppA KAK 1JET 1RKM -9.82 4.8±0.48 14.59±0.21 1999
149 OppA KCK 1B05 1RKM -9.7 1.89±0.31 11.51±0.33 1999
150 OppA KDK 1B4Z 1RKM -7.12 1.93±0.31 9±0.19 1999
151 OppA KEK 1JEU 1RKM -9.29 2.7±0.21 11.94±0.26 1999
152 OppA KFK 1B40 1RKM -9.91 5.25±0.38 15.1±0.38 1999
153 OppA KGK 1B3L 1RKM -8.03 3.37±0.09 11.35±0.19 1999
154 OppA KHK 1B3F 1RKM -9.39 4.92±0.72 14.28±0.93 1999
155 OppA KIK 1B3G 1RKM -9.15 4.9±0.91 14±1.05 1999
156 OppA KKK 2OLB 1RKM -7.55 9.41±0.21 16.91±0.19 1999
157 OppA KLK 1B9J 1RKM -8.1 5.88±0.21 13.92±0.74 1999
158 OppA KMK 1B32 1RKM -9.67 3.49±0.19 13.11±0.29 1999
159 OppA KNK 1B5I 1RKM -9.6 1.84±0.05 11.44±0.26 1999
160 OppA KPK 1B46 1RKM -7.19 3.96±0.14 11.11±0.1 1999
161 OppA KQK 1B5J 1RKM -10.13 2.72±0.12 12.75±0.12 1999
162 OppA KRK 1QKA 1RKM -8.07 8.6±1.74 16.65±1.98 1999
163 OppA KSK 1B51 1RKM -10.03 2.13±0.17 12.09±0.14 1999
164 OppA KTK 1B52 1RKM -9.7 4.13±0.41 13.76±0.36 1999
165 OppA KVK 1QKB 1RKM -10.01 5.35±0.1 15.36±0.31 1999
166 OppA KWK 1JEV 1RKM -9.36 7±0.24 16.29±0.24 1999
167 OppA KYK 1B58 1RKM -8.96 4.94±0.93 13.83±1 1999
168 OppA KNapK 1B0H 1RKM -9.12±0.05 4.97±0.12 14.09±0.24 1999
169 OppA KHphK 1B1H 1RKM -9.63±0.24 1.72±0.02 11.32±1.43 1999
170 OppA KOrnK 1B2H 1RKM -6.19±0.1 16.58±1.36 22.78±4.3 1999
171 OppA KChxK 1B3H 1RKM -8.46±0.07 4.87±0.17 13.52±1.91 1999
172 OppA KDabK 1B4H 1RKM -7.43±0.1 10.6±0.48 18.01±1.91 1999
173 OppA KDapK 1B5H 1RKM -8.19±0.02 10.68±0.79 18.86±2.63 1999
174 OppA KNvaK 1B6H 1RKM -10.68±0.17 1.89±0.45 12.53±1.91 1999
175 OppA KNleK 1B7H 1RKM -11.01±0.29 4.68±0.67 15.66±1.91 1999
11 osteoclast farne risedronate/ 1YV5 2F7M -8.8 1.8±0.4 10.5 2006
363 osteoclast farne risedronate   2F7M -7 3.9±0.2 10.9 2006
364 osteoclast farne zoledronate/   2F7M -10 2.1±0.03 12.1 2006
365 osteoclast farne isopentenyl   2F7M -7.1 -13.7±1.3 -6.6 2006
366 osteoclast farne isopentenyl   2F7M -6.3 13.4±1.3 19.7 2006
43 P450 2B4 bifonazole 2BDM 1SUO -7.5 -17.6 -10 2006
210 peanut lectin lactose 2PEL 1CQ9 -4.7±0.03 -9.7±0.3 -5±0.3 2005
238 PnrA inosine 2FQW   -8.95±0.05 -10.3±0.04 -1.38±0.41 2006
239 PnrA guanosine 2FQX   -9.58±0.04 -12.6±0.03 -3.05±0.29 2006
240 PnrA adenosine 2FQY   -8.81±0.09 -12.9±0.02 -4.07±0.21 2006
146 pOBP IBMP (2-isob 1DZK   -9.2 -23.22 -14.02 1999
433 PPA (porcine pan PAMI (peptid   1PIF -7.11±0.02 -10.2±0.2 -3.7±0.2 2005
406 PPIase Pin1 peptide   1PIN -10.74 -6.3±0.1 4.1±0.1 2006
120 PTP1B peptide   2HNP -9±0.1 -3.9±0.2 5.1±0.2 2000
121 PTP1B peptide   2HNP -7.9±0.2 -5.9±0.4 2±0.4 2000
122 PTP1B peptide   2HNP -7.8±0.07 -4.3±0.1 3.5±0.1 2000
198 R67 DHFR (dihydr NADPH 1   1VIE -7.71±0.05 -8.6±0.2 -0.89 2005
367 R67 DHFR (dihydr NADPH 2   1VIE -5.53±0.02 -5.8±2.5 -0.27 2005
368 R67 DHFR (dihydr NHDPH 1   1VIE -7.85±0.11 -6.7±0.11 1.15 2005
369 R67 DHFR (dihydr NHDPH 2   1VIE -5.97±0.06 -4.2±0.15 1.77 2005
370 R67 DHFR (dihydr thio-NADPH 1   1VIE -7.07±0.03 -6.9±0.04 0.18 2005
371 R67 DHFR (dihydr thio-NADPH 2   1VIE -5.66±0.02 -6.7±0.1 -1.04 2005
372 R67 DHFR (dihydr NADH   1VIE -6.15±0.01 -11±0.1 -4.85 2005
373 R67 DHFR (dihydr AcPADPH   1VIE -5.62±0.03 -2.4±0.08 3.22 2005
374 R67 DHFR (dihydr ATP-ribose   1VIE -5.23±0.02 -1.7±0.05 3.53 2005
375 R67 DHFR (dihydr ADP-ribose   1VIE -4.89±0.05 -1±0.06 3.89 2005
376 R67 DHFR (dihydr 2p,5p-diphos   1VIE -4.42±0.08 0.56±0.18 4.98 2005
217 Rho bicyclomycin 1XPO   -6.01±0.08 -0.79±0.72 5.22±0.8 2005
218 Rho SC- bicyclom 1XPU   -7.12±0.02 -1.34±0.62 5.78±0.26 2005
230 Ricinus communis galactose 1RZO   -4.3±0.02 -5.76±0.33 -1.43±0.38 1998
425 sirtuin p53-K382ac 2H2D 2H2I -7.36±0.07 -5.02±0.101 2.3 2006
426 sirtuin H3-K115ac 2H2G 2H2I -6.87±0.09 -5.91±0.7 0.961 2006
427 sirtuin H4-K79ac 2H2H 2H2I -6.79±0.08 -7.9±1.4 -1.11 2006
428 sirtuin H4-K77ac   2H2I -6.65±0.07 -9.54±2.01 -2.88 2006
429 sirtuin H4-K16ac   2H2I -8.1±0.03 -23±1.77 -14.9 2006
430 sirtuin H4-K77ac(A76   2H2I -7.37±0.08 -7.43±0.47 -0.052 2006
431 sirtuin H4-K77ac(K78   2H2I -6.54±0.06 -2.7±0.116 3.85 2006
224 SjGST Y7F mutant S-octyl-GSH 1U88   -7.76±0.02 -7.26±0.19 0.51±0.06 -177 2005
389 Src SH2 domain hmT Tyr(P)-3   1SPR -8.56 -8.44 0.12 1995
91 Src SH2 Domain Ac-pYEEIE-NH 1HCS 1SPR -10.08 -6.81 3.27 1997
48 Src SH2 domain 1,2,3-trisub 1IS0 1SPR -9.55±0.07 -5.91±0.04 5.07±0.3 -213 2002
379 Src SH2 domain compound 3   1SPR -9.01±0.01 -6.06±0.05 2.95±0.06 2002
380 Src SH2 domain compound 6   1SPR -9.8±0.2 -7.33±0.03 2.47±0.15 -213 2002
381 Src SH2 domain compound 5   1SPR -9.26±0.06 -5.01±0.05 4.26±0.12 2002
382 Src SH2 domain compound 7   1SPR -9.72±0.06 -6.92±0.09 2.8±0.06 2002
249 streptavidin strep-tag 1RST 1SWB -6.071 -12.559±0.087 -6.489 1996
250 streptavidin H2N-CWHPQAGC   1SWB -6.71 -13.85±0.11 -7.14 1996
235 streptavidin biotin 1MK5 1SWB -18 -24.9±0.4 -6.6±0.4 -345 1998
147 stromelysin-1 PD166793   1CQR -9.62±0.13 -10.1±0.3 -0.43±0.33 -66.1 1999
383 stromelysin-1 PD180557   1CQR -10.1±0.1 -17.4±0.8 -7.34±0.77 -106 1999
384 stromelysin-1 galardin   1CQR -11.6±0.2 -8.82±0.52 2.34±0.54 -118 1999
49 SurA heptameric p   1M5Y -7.44 -19.41±0.06 -11.97 2003
455 Test    
225 Tet repressor tetracycline 2TRT   -9.58±0.07 -12.3±0.49 -2.77±0.49 2005
292 thymidine kinase thymidine 1E2J 1E2H -7.2±0.35 -19.1±0.98 -11.9±1.5 -360 2000
293 thymidine kinase ATP   1E2J -9±0.35 -13.8±0.69 -4.8±1.5 -140 2000
386 TmGH1 tetrahydroox   1OD0 -6.87±0.06 -7.93±0.22 -0.94±0.24 2004
385 TmGH1 tetrahydroox 1W3J 1OD0 -8.61±0.04 -11.15±0.04 -2.52±0.08 2004
387 TmGH1 tetrahydroox   1OD0 -9.77±0.01 -6.81±0.11 3.09±0.11 2004
99 trypsin p-benzamidin   1S0Q -5.71 -2.94 2.77 -54.93 2001
98 trypsin p-benzamidin   1S0Q -6.04 -3.75 2.29 -100.32 2001
97 trypsin p-benzamidin   1S0Q -6.95 -6.42 0.53 -124.2 2001
56 trypsin benzamidiniu 1S0R 1S0Q -6.35±0.07 -4.51±0.1 1.84±0.14 -400 2003
57 trypsin p-methylbenz   1S0Q -6.59±0.02 -4.42±0.07 2.17±0.05 -420 2003
58 trypsin p-ethylbenza   1S0Q -6.07±0.05 -3.32±0.14 2.75±0.17 -693 2003
59 trypsin p-(n-propyl)   1S0Q -6.14±0.05 -3.03±0.12 3.1±0.14 -598 2003
60 trypsin p-(i-propyl)   1S0Q -5.42±0.05 -1.67±0.1 3.82±0.12 -419 2003
61 trypsin p-(n-butyl)-   1S0Q -6.26±0.05 -2.36±0.12 3.89±0.17 -728 2003
62 trypsin p-(n-pentyl)   1S0Q -6.5±0.02 -2.36±0.1 4.13±0.07 -632 2003
63 trypsin p-(n-hexyl)-   1S0Q -6.97±0.02 -2.53±0.05 4.44±0.07 -849 2003
64 trypsin p-(n-hexyl)-   1S0Q -6.97±0.02 -2.53±0.05 4.44±0.07 -849 2003
236 tryptophan repre tryptophan 1WRS 1WRT -6.29±0.05 -12.24±0.44 -5.95±0.49 1996
450 tryptophanyl-tRN adenosine-5â 2OV4   -6.56 0.85 7.45 2007
448 TtgABC repressor phloretin 2UXI   -10.2±0.1 -15.1±0.1 -4.9±0.2 2007
449 TtgABC repressor naringenin 2UXU   -6.6±0.1 -10.8±0.1 -4.2±0.1 2007
188 TtPNP (Thermus t adenosine 1ODI 1ODK -5.74 -23 -17.3 2004
189 TtPNP (Thermus t guanosine 1ODJ 1ODK -5.59 -23.7 -18.1 2004
392 vancomycin N-acetyl-gly   1AA5 -3.1 -8.36 -5.3 1993
393 vancomycin N-acetyl-D-a   1AA5 -3.37 -8.55 -5.23 1993
394 vancomycin N-ac-D-ala-D   1AA5 -5.21 -8.5 -3.3 1993
395 vancomycin N-ac-gly-D-a   1AA5 -5.11 -8.5 -3.44 1993
396 vancomycin N,N-diacetyl   1AA5 -7.79 -12.73 -4.94 1993
397 vancomycin N-fumaryl-D-   1AA5 -4.73 -10.49 -5.8 1993
398 vancomycin N-succinyl-D   1AA5 -4.23 -10.25 -6.09 1993
399 vancomycin acetate 1AA5   -1.1 -5.73 -4.66 1993
400 vancomycin diacetyl-L-l   1AA5 -3.8 -3.7 0.1 1999
54 VHS domain of GG memapsin 2 ( 1PY1 1JWF -5.99 -10.9±1.3 -4.91 2003
253 Vr CSBP (Vigna r zeatin 2FLH   -5.323±0.06 -3.27 2.04 2006
254 Vr CSBP (Vigna r zeatin H+ 2FLH   -5.7±0.07 -1.36 4.34 2006
40 WGA3 (2 site mod GlcNacBeta1, 1K7T   -5.2±0.21 -23.9±1 -18.7±0.75 2002
42 WGA3 (2 site mod GlcNAcbeta1, 1K7U   -5.1±0.2 -24.1±0.96 -19±0.76 2002
41 WGA3 (4 site mod GlcNAcbeta1, 1K7U   -5.3±0.37 -11.4±0.8 -6.1±0.43 2002
39 WGA3(4 site mode GlcNacBeta1, 1K7T   -5.4±0.38 -11.1±0.78 -5.7±0.4 2002


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