pdbid	RESOLUTION ()	Bfactor	PROTEIN	LIGAND	MW (daltons)	NROT	MLOGP	H-bond ACCEPTORS	H-bond DONORS	Polar VOLUME	Polar SURFACE	Ligand BURRIED SURFACE	cavity SIZE	cavity VOLUME	WATER	METAL ION	COFACTEUR
1aaq	2,5	25	HIV-1 Protease	Hydroxyethylene Isostere	530,35	26	0,49	7	6	112,08	190,47	84,23	1666,021	524.6	1		
1abe	1,7	9,43	L-Arabinose-Binding Protein	L-Arabinose	150,13	4	-2,09	5	4	48,43	86,67	99,11	323,582	116.0			
1acj	2,8	20,9	Acetylcholinesterase	Tacrine	198,27	1	2,21	1	1	22,72	36,04	88,93	1095,182	179.1			
1ack(2ack)	2,4	30,66	Acetylcholinesterase	Edrophonium	166,25	6	2,2	1	1	15,04	20,67	93,74	628,737	162.8			
1acm	2,8	17,91	Aspartate Carbamoyltransferase	N-Phosphonacetyl-L-Aspartate	251,09	6	-4,78	8	1	77,83	146,5	88,28	926,735	156.2			
1aha	2,2	11,28	alpha-Momorcharin	Adenine	135,13	1	-0,09	3	2	58,39	94,03	96,05	531,964	100.6			
1apt	1,8	21,32	Penicillopepsin	Isovaleric acid	503,71	28	0,74	6	6	95,6	160,37	63,96	2042,313	483.7			
1atl	1,8	35,99	Atrolysin C	2-(Thiomethylene)-4-Methylpentatoic acid	338,45	13	1,59	4	1	58,87	96,32	76,98	820,234	290.1		1ZN	
1azm	2	8,6	Carbonic Anhydrase I	5-Acetamido-1,3,4-Thiadiazole-2-Sulfonamide	222,25	3	-2,12	5	2	90,5	133,33	87,33	665,602	139.4		1ZN	
1baf	2,9	32,51	Anti-dinitrophenyl-spin-label monoclonal antibody Fab fragment	1-Hydroxy-2,2,6,6,-Tetramethyl-4-(2-4,Dinitro-5-(Methyl-Aminoethyl-Amino)Phenylamino)PIPERIDINE	396,45	12	2,82	5	3	99,45	151,06	58,58	663,042	333.3			
1bbp	2	14,16	Bilin Binding Protein	Biliverdin IX Gamma Chromophore	580,65	12	0,24	7	3	85,69	146,74	88,36	1614,312	476.2			
1cbs	1,8	12,7	Cellular Retinoic-Acid-Binding Protein Type II	Retinoic Acid	299,44	10	3,57	2	0	15,91	30,58	85,95	1242,627	289.9			
1cbx	2	14,02	Carboxypeptidase A	L-benzylsuccinate	206,2	5	0,14	4	0	31,75	60,92	94,96	864,78	163.2		1ZN	
1cil	1,6	8,24	Carbonic Anhydrase II	(4S-Trans)-4-(Ethylamino)-5,6-Dihydro-6-Methyl-4H-Thieno(2,3-B)Thiopyran-2- Sulfonamide-7,7-Dioxide	324,44	6	-1,3	5	2	95,86	139,23	78,25	909,326	232.4		1ZN	
1com	2,2	25,32	Chorismate Mutase	Prephenate	224,17	5	-1,84	6	1	49,87	95,29	87,94	964,112	160.9			
1coy	1,8	36,23	Cholesterol Oxidase	Dehydroisoandrosterone	288,43	3	3,7	2	1	18,5	35,19	93,31	844,299	276.5			FAD
1cps	2,2	11,04	Carboxypeptidase A	L-(-)-2-Carboxy-3-Phenylpropyl]Methyl-Sulfodiimine	238,31	8	1,03	4	2	52,74	81,73	91,1	1192,455	204.1		1ZN	
1dbb	2,7	32,5	Fab' Fragment Of The Db3 Anti-Steroid Monoclonal Antibody	Progesterone	314,47	4	3,96	2	0	15,76	29,9	82,07	612,864	296.9			
1dbj	2,7	27,83	Fab' Fragment Of Monoclonal Antibody Db3	Aetiocholanolone	290,45	3	3,8	2	1	18,4	34,91	88,29	697,86	282.6	1		
1did	2,5	23,1	D-Xylose Isomerase	2,5-Dideoxy-2,5-Imino-D-Glucitol	163,17	6	-2,12	5	5	51,7	92,44	91,61	846,859	136.1		1MN	
1die	2,5	43,4	D-Xylose Isomerase	1-Deoxy-Nojirimycin	161,16	5	-2,12	5	5	51,35	89,82	86,94	870,924	132.3		1MG	
1dr1	2,2	16,45	Dihydrofolate Reductase	Biopterin	237,22	4	-0,13	6	4	77,95	128,96	92,04	1664,485	178.7			NAP
1dwd	3	20,13	alpha-Thrombin	N==Alpha==(2-Napthyl-Sulfonyl-Glycyl)-Para-Amino-Alanyl-Piperidine	522,65	9	0,09	5	4	98,36	148,05	76,83	1623,528	427.3	1		
1eap	2,5	26,07	Catalytic Antibody 17E8	Phenyl [1-(1-N-Succinylamino)Pentyl] Phosphonate	341,3	11	1,11	6	1	54,76	95,94	84,39	845,835	268.5			
1ebp	2,1		Epididymal retinoic acid binding protein	retinoic acid	631,82	27	2,57	8	6	98,47	167,05	93,45	1391,097	288.4			
1eed	2	0,19	Endothiapepsin	Cyclohexyl Renin Inhibitor Pd125754	299,44	10	3,57	2	0	16,02	30,69	72,24	1703,394	572.0			
1etr	2,2	17,7	epsilon-Thrombin	2-Carboxy-4-Methylpiperidine	508,64	11	-0,82	6	5	117,92	182,3	80,6	2260,41	421.6			
1fkg	2	9,64	Fk506 Binding Protein	Rotamase Inhibitor (1R)-1,3-Diphenyl-1-Propyl(2S)-1-(3,3-Dimethyl-1,2-Dioxopentyl)-2-Piperidinecarboxylate	449,6	13	3,8	4	0	35,47	57,75	66,32	993,298	402.7			
1fki	2,2	8,43	Fk506 Binding Protein	Rotamase Inhibitor (21S)-1-Aza-4,4-Dimethyl-6,19-Dioxa-2,3,7,20-Tetraoxobicyclo Pentacosane	437,58	1	2,67	6	0	49,56	81,62	68	642,561	403.6			
1frp	2	23,58	Fructose-1,6-Bisphosphatase	Fructose-2,6-Bisphosphate	336,09	9	-2,38	12	3	106,98	194,35	86,18	1268,225	202.3		1ZN	
1ghb	2	7,4	gamma-Chymotrypsin	N-Acetyl D-Tryptophan	245,26	5	0,1	3	2	43,6	71,89	99,89	683,011	193.6			IPA
1glp	1,9	16,36	Glutathione S-Transferase Yfyf 	Glutathione Sulfonic Acid	353,31	11	-5,32	9	3	121,38	205,31	72,81	1163,785	243.1			
1glq	1,8	23,52	Glutathione S-Transferase Yfyf	S-(P-Nitrobenzyl) Glutathione	441,44	14	-1,26	8	3	121,91	204,72	75,62	1328,125	328.8			
1hdc	2,2	25,37	3-alpha, 20-beta-Hydroxysteroid Dehydrogenase	Carbenoxolone	568,76	13	3,31	7	0	54,6	100,87	68,83	1710,561	520.9			
1hfc	1,5	5,49	Fibroblast Collagenase	(N-(2-Hydroxymatemethylene-4-Methyl-Pentoyl)Phenylalanyl)Methyl Amine	349,43	13	1,57	4	4	63,71	109,03	70,94	575,486	310.2		1ZN	
1hri	3	0	Human Rhinovirus 14	1-[6-(2-Chloro-4-Methyxyphenoxy)-Hexyl]-Imidazole	308,81	10	2,93	3	0	26,54	35,53	88,15	1507,312	259.2			
1hsl	1,8	9,02	Histidine-Binding Protein	L-Histidine	155,16	4	-1,65	3	2	50,04	85,43	99,61	456,7	123.3			
1hyt	1,7	29,09	Thermolysin	Benzylsuccinic Acid	206,2	5	0,14	4	0	31,88	61,18	87,98	889,869	163.6		1ZN	
1icn	1,7	39,35	Intestinal Fatty Acid Binding Protein	Oleate (Oleic Acid)	281,46	16	3,86	2	0	16,01	30,75	90,78	2201,022	300.0			
1igj	2,5	34,67	Fab (Igg2A, kappa)	Digoxin	520,67	10	2,31	8	4	69,43	122,39	59,22	977,937	460.4			
1imb	2,2	16,87	Inositol Monophosphatase	L-Myo-Inositol-1-Phosphate	258,12	7	-2,84	9	5	82,13	151,52	80,29	1565,676	172.9		MG	
1ive	2,4	16,48	Influenza A Subtype N2 Neuraminidase	4-(Acetylamino)-3-Aminobenzoic Acid	193,18	4	-0,3	3	2	47,41	81,04	71,25	1020,435	147.2			
1lah	2	13,27	Lysine, Arginine, Ornithine-Binding Protein	Ornithine	133,17	6	-1,46	2	2	47,58	85,55	99,86	544,765	123.4			
1lcp	1,6	10,04	Leucine Aminopeptidase	L-Leucine Phosphonic Acid	166,14	6	-1,46	3	1	39,87	72,66	76,98	546,301	138.9		2ZN	
1ldm	2,1	13,28	M4 Lactate Dehydrogenase	NAD	88,04	1	-2,28	3	1	41,7	77,08	87,46	579,07	57.7			NAD
1lic	1,6	31,44	Adipocyte Lipid-Binding Protein	Hexadecanesulfonic Acid	305,5	16	2,65	3	0	34,74	52,72	86,28	1692,131	299.3			
1lmo	1,8	28,55	Mucopeptide N-Acetylmuramylhydrolase	Di-N-Acetylglucosamine	424,41	14	-3,73	11	8	115,41	198,96	60,67	1150,474	329.9			
1lna	1,9	48,54	Thermolysin	Dimethyl Sulfoxide	246,33	12	-0,74	3	3	65,58	114,68	70,76	1243,651	230.8	3	1Co	
1lst	1,8	11,58	Lysine-, Arginine-, Ornithine-Binding Protein	Lysine	146,19	7	-1,08	2	2	45,83	82,18	99,62	870,412	137.5			
1mcr	2,7	0	Immunoglobulin delta Light Chain Dimer	N-Acetyl-L-His-D-Pro-Oh	293,3	6	-1,15	5	2	65,74	105,92	38,49	301,566	234.0			
1mdr	2,1	16,11	Mandelate Racemase	(S)-Atrolactic Acid	165,17	4	0,43	3	1	26,1	47,86	93,16	681,475	134.9		1MG	
1mmq	1,9	15,93	Matrilysin	Hydroxamate Inhibitor	456,59	8	2,15	4	4	70,31	114,45	66,01	882,189	407.9		1ZN	
1mrg	1,8	16,86	alpha-Momorcharin	Adenine	135,13	1	0,31	3	2	58,1	93,78	92,55	406,525	100.4			
1mrk	1,6	48,12	alpha-Trichosanthin	Formycin	267,25	6	-1,83	7	5	90,47	151,88	88,08	847,371	201.1			
1mup	2,4	21	Major Urinary Protein Complex	2-(Sec-Butyl) Thiazoline	143,25	4	1,4	1	0	24,85	34,45	98,91	501,243	135.8			
1nco	1,8	28,47	Holo-Neocarzinostatin	Apo-Carzinostatin	659,65	15	2,41	13	4	102,53	170,2	76,34	1469,427	508.6			
1pbd	2,3	14,45	P-Hydroxybenzoate Hydroxylase	4-Aminobenzoic Acid	136,13	2	0,05	2	1	30,65	56,17	94,18	944,655	107.2			
1poc	2	19,71	Phospholipase A2	1-O-Octyl-2-Heptylphosphonyl-SN-Glycero-3-Phosphoenolamine	485,5	25	4,05	9	1	70,28	118,59	77,95	1182,728	427.2		1CA	
1rne 	2,4	24,5	Renin	CGP38'560	730,03	28	2,09	7	5	107,53	164,84	85,05	3509,087	657.8			
1rob	1,6	0,29	Ribonuclease A	Cytidylic Acid	321,19	5	-1,15	9	3	92,65	156,29	70,56	906,766	213.9			
1snc	1,6	23,39	Staphylococcal Nuclease	3-Prime,5-Prime-Deoxythymidine Bisphosphate	398,16	3	-0,42	11	1	96,53	162,85	74,14	1340,412	251.3			
1srj	1,8	24,63	Streptavidin	Naphthyl-Haba	291,29	4	2,07	5	1	43,49	70,35	91,71	773,639	222.6			
1stp	2,6	18,06	Streptavidin	Biotin	243,31	3	0,16	3	2	60,14	98,7	91,46	684,547	193.0			
1tdb	2,6	18,26	Thymidylate Synthase 	5-Fluoro-2'-Deoxyuridine-5'-Monophosphate	324,16	0	-3,2	9	2	76,81	129,8	57,69	1969,103	204.8			
1tka	2,7	10,59	Transketolase 	3'-Deazo-Thiamin Diphosphate	421,31	11	1,96	8	1	96,2	152,08	97,79	941,583	291.1		1CA	
1tng 	1,8	14,18	Trypsin 	Aminomethylcyclohexane	114,21	2	1,55	0	1	16,46	29,48	88,68	531,452	128.6			
1tnl	1,9	36,78	Trypsin	Tranylcypromine	133,19	2	1,85	1	1	14,72	26,26	90,09	610,816	130.8			
1tph	1,8	9,97	Triosephosphate Isomerase	Phosphoglycolohydroxamate	169,03	4	-1,61	6	2	68,51	133,91	97,14	436,22	103.0			
1tpp	1,4	10,27	beta-Trypsin	P-Amidino-Phenyl-Pyruvate	206,2	6	0	3	2	53,3	95,97	84,73	575,998	161.3			
1ukz	1,9	13,98	Uridylate Kinase	Adenosine-5'-Diphosphate	345,21	6	-2,58	11	3	110,54	185,84	95,55	1586,666	231.0			
1ulb	2,7	29,77	Purine Nucleoside Phosphorylase	Guanine	151,13	-1	0,04	3	3	65,06	103,79	88,32	1094,67	107.7			
1wap	1,8	5,54	Trp RNA-Binding Attenuation Protein	L-Tryptophan	203,22	4	-0,34	3	1	40,51	71,56	98,34	578,558	165.8			
1xid	1,7	25,23	D-Xylose Isomerase	L-Ascorbic Acid	175,12	5	-2,33	6	3	53,36	97,31	84,28	784,392	124.8		2MN	
1xie	1,7	18,12	D-Xylose Isomerase	1,5-Dianhydrosorbitol	164,16	5	-2,12	5	4	48,2	87,13	87,16	730,117	132.3		2MN	
2ada	2,4	6,03	Adenosine Deaminase	6-Hydroxyl-1,6-Dihydropurine Ribonucleoside	270,25	6	-0,93	8	5	80,95	131,3	94,82	1089,55	200.6		1ZN	
2ak3	1,8	27,21	Adenylate Kinase Isoenzyme-3	Adenosine Monophosphate	345,21	7	-0,84	10	3	111,47	185,96	79,64	1715,169	230.0			
2cgr	2,2	16,52	Igg2B (kappa) Fab Fragment	Antigen N-(P-Cyanophenyl)-N'-(Diphenylemethyl)Guanidineacetic Acid	383,43	7	2,03	3	3	58,19	93,81	77,18	1260,546	314.3			
2cht	2,2	26,82	Chorismate Mutase	Endo-Oxabicyclic Inhibitor	226,19	3	-1,93	6	1	48,4	89,49	97,07	636,417	164.3			
2cmd	1,8	10,4	Malate Dehydrogenase	Citric Acid	189,1	6	-3,61	7	1	62,63	119,11	95,01	951,312	123.5			
2ctc	1,4	17,03	Carboxypeptidase A	L-Phenyl Lactate	165,17	4	0,43	3	1	25,79	48,74	96,13	1187,847	133.8		1ZN	
2dbl	2,9	27,33	Fab' Fragment Of Monoclonal Antibody Db3	5-alpha-Pregnane-3-beta-Ol-Hemisuccinate	417,57	9	3,28	5	0	37,8	68,78	72,71	873,996	382.0			
2gbp	1,9	5,69	D-Galactose D-Glucose Binding Protein 	Glucose	180,16	6	-2,48	6	5	59,18	106,31	98,74	1012,755	140.3			
2lgs	2,8	38,57	Glutamine Synthetase	Glutamate	146,12	5	-2,36	4	1	47,67	88,46	76,55	1000,978	111.7		2MN	
2phh	2,7	6,4	p-Hydroxybenzoate Hydroxylase	P-Hydroxybenzoic acid	137,12	2	0,05	3	1	26,37	50,28	93,58	1079,311	101.5			
2plv	2,8	48,7	Poliovirus	Myristic Acid	300,51	19	3,13	2	3	36,73	66,16	86,97	1784,796	325.8			
2r07 	3	1	Rhinovirus 14	Antiviral Agent WIN VII	314,39	9	2,57	5	0	36,31	55,17	88,44	1481,714	272.8			
2sim	1,6	7,65	Sialidase 	2-Deoxy-2,3-Dehydro-N-Acetyl-Neuramic	290,25	10	-3,21	8	5	81,22	142,79	80,04	1252,355	218.2			
3aah(4ahh)	2,4	11,03	Methanol Dehydrogenase	Pyrroquinoline Quinone	326,18	3	-3,83	10	0	84,29	150,37	100	720,901	193.5		1CA	
3cpa	2	10	Carboxypeptidase A(alpha)	Glycyl-L-Tyrosine	238,25	7	-0,75	4	3	59,99	107,13	94,32	1049,105	192.5		1ZN	
3hvt	2,9	32,66	Reverse Transcriptase	Dipyridodiazepinone Nevirapine	266,31	1	2,97	4	1	39,55	56,62	96,66	1131,531	214.7			
3ptb	1,7	19,86	beta-Trypsin	Benzyldiamine	121,16	1	0,62	0	2	29,14	48,78	93,23	525,308	110.2			
3tpi	1,9	24,45	Trypsinogen	Pancreatic Trypsin Inhibitor	230,31	11	0,03	3	2	49,97	89,03	59,11	847,883	217.5			
4cts	2,9	24,93	Citrate Synthase 	Oxaloacetate ion	130,06	3	-2,59	5	0	43,67	82,46	79,78	886,797	80.5			
4dfr	1,7	24,5	Dihydrofolate Reductase	Methotrexate	453,44	11	-1,09	8	4	121,96	196,34	75,34	1461,747	349.8			
4fab	2,7	15,76	4-4-20 (IgG2A) Fab Fragment - Fluorescein (Dianion) Complex	2-methyl-2,4-pentanediol	411,22	4	2,55	5	2	42,93	78,84	79,93	1403,384	261.2			
4phv	2,1	12,49	 	N-Bis(2(R)-Hydroxy-1(S)-Indanyl)-2,6-(R,R)-Diphenylmethyl-4-Hydroxy-1,7-Heptandiamide	618,78	15	3,53	5	5	66,35	114,44	93,62	1588,202	535.1	1		
6abp	1,6	7,16	L-Arabinose-Binding Protein	L-Arabinose	148,12	4	-2,23	5	4	48,45	86,49	98,63	315,39	110.3			
7tim	1,9	10,85	Triosephosphate Isomerase	Phosphoglycolohydroxamate	169,03	4	-1,61	6	2	68,18	124,02	96,88	370,685	98.7			
8atc	2,5	17,5	Aspartate Carbamoyltransferase	N-Phosphonacetyl-L-Aspartate 	251,09	6	-4,78	8	1	77,5	145,67	92,69	821,258	155.7			
8gch	1,6	16,45	gamma-Chymotrypsin	Gly-Ala-Trp	332,36	9	-1,08	4	4	77,77	132,84	77,23	525,308	269.6			
