Receptor
PDB id Resolution Class Description Source Keywords
1GHB 2 Å EC: 3.4.21.1 A SECOND ACTIVE SITE IN CHYMOTRYPSIN? THE X-RAY CRYSTAL STRU N-ACETYL-D-TRYPTOPHAN BOUND TO GAMMA-CHYMOTRYPSIN BOS TAURUS SERINE PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: A STRUCTURAL EXPLANATION FOR ENZYME MEMORY IN NONAQ SOLVENTS. J.AM.CHEM.SOC. V. 117 577 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEX E:651;
E:653;
F:654;
F:655;
G:652;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
86.175 C6 H14 CCCCC...
IPA F:703;
G:701;
G:702;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
PRO GLY ALA P:571;
 Valid;
 none;
 submit data
243.263 n/a O=C([...
ACE TRP E:600;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P8O 1.5 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF A BENZOHYDROXAMIC ACID/VANADATE COMPLEX CHYMOTRYPSIN A BOS TAURUS PROTEIN-INHIBITOR COMPLEX HYDROLASE
Ref.: INHIBITION OF CHYMOTRYPSIN BY A COMPLEX OF ORTHO-VA AND BENZOHYDROXAMIC ACID: STRUCTURE OF THE INERT CO ITS MECHANISTIC INTERPRETATION. BIOCHEMISTRY V. 46 5982 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRO GLY ALA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO GLY ALA 1 1
2 PRO GLY 0.571429 0.931818
3 PRO GLY VAL TYR 0.493506 0.811321
4 PRO GLY PRO 0.453125 0.807692
5 PRO LEU GLY GLY 0.434783 0.914894
6 PRO GLY PRO LEU PRO ALA 0.428571 0.767857
7 PRO GLY LEU TRP 0.417582 0.796296
8 PRO LEU GLY HOA 0.411765 0.706897
9 PRO ILE VAL 0.402985 0.875
Ligand no: 2; Ligand: ACE TRP; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO GLY ALA; Similar ligands found: 14
No: Ligand Similarity coefficient
1 BZM 0.8881
2 OX3 0.8843
3 4Z0 0.8803
4 6HV 0.8777
5 1PB 0.8777
6 C0V 0.8727
7 JF5 0.8699
8 0OM 0.8682
9 6HW 0.8671
10 KCH 0.8642
11 Q86 0.8641
12 6HZ 0.8634
13 49G 0.8612
14 0RY 0.8537
Ligand no: 2; Ligand: ACE TRP; Similar ligands found: 161
No: Ligand Similarity coefficient
1 ACE TRP 1.0000
2 TRP 0.9261
3 JF8 0.9254
4 MDR 0.9200
5 ADN 0.9184
6 5CD 0.9178
7 TR7 0.9170
8 IMH 0.9138
9 5F1 0.9133
10 5FD 0.9131
11 JY4 0.9123
12 Y3J 0.9112
13 TBN 0.9106
14 CB1 0.9080
15 DNQ 0.9080
16 AD3 0.9078
17 W29 0.9065
18 NOS 0.9057
19 5AD 0.9055
20 GMP 0.9044
21 5UD 0.9039
22 3D1 0.9039
23 EAJ 0.9033
24 H7S 0.9022
25 JGB 0.9018
26 4E5 0.9004
27 BFH 0.9003
28 PUR 0.9002
29 3AD 0.8995
30 VCE 0.8994
31 1DA 0.8992
32 GRI 0.8992
33 LLT 0.8988
34 PRH 0.8986
35 F01 0.8983
36 5NB 0.8980
37 FMB 0.8962
38 DUR 0.8960
39 CL9 0.8960
40 9DI 0.8956
41 THM 0.8953
42 MTA 0.8950
43 2FD 0.8950
44 GNG 0.8950
45 B21 0.8949
46 HPR 0.8949
47 RFZ 0.8946
48 ARJ 0.8946
49 TAL 0.8939
50 EP4 0.8932
51 IKY 0.8931
52 5N5 0.8929
53 FMC 0.8926
54 537 0.8920
55 NOC 0.8915
56 NNR 0.8911
57 PMA 0.8905
58 8OX 0.8892
59 II4 0.8890
60 ID8 0.8876
61 NCV 0.8873
62 5MD 0.8870
63 NWW 0.8866
64 CNI 0.8863
65 3IL 0.8860
66 GA2 0.8859
67 7D7 0.8855
68 DCZ 0.8854
69 DNA 0.8849
70 NWQ 0.8841
71 2FA 0.8838
72 3L1 0.8832
73 1ZC 0.8831
74 CFE 0.8828
75 B5A 0.8826
76 MNY 0.8823
77 FTU 0.8820
78 5ID 0.8813
79 TLF 0.8807
80 A 0.8800
81 DBM 0.8798
82 DCF 0.8795
83 A04 0.8787
84 IMG 0.8786
85 MTH 0.8784
86 XYA 0.8781
87 19E 0.8779
88 6J3 0.8779
89 UA2 0.8778
90 IMB 0.8776
91 MTM 0.8774
92 EKH 0.8772
93 17C 0.8770
94 9RM 0.8758
95 XM5 0.8756
96 8HG 0.8747
97 43U 0.8747
98 TIA 0.8746
99 MTP 0.8739
100 6MD 0.8737
101 ZIQ 0.8735
102 C0H 0.8734
103 6CR 0.8726
104 68A 0.8725
105 R6T 0.8723
106 DPT 0.8720
107 9UL 0.8720
108 4UO 0.8719
109 8DA 0.8717
110 WSD 0.8712
111 TIY 0.8710
112 MG7 0.8708
113 N0Z 0.8704
114 GO1 0.8701
115 TXQ 0.8700
116 MNX 0.8691
117 DX1 0.8690
118 5BT 0.8688
119 CC5 0.8687
120 A4D 0.8681
121 FM2 0.8681
122 B86 0.8678
123 CCV 0.8674
124 3DT 0.8673
125 5I5 0.8672
126 MCF 0.8668
127 0XT 0.8667
128 WOE 0.8665
129 XFE 0.8664
130 ZYV 0.8660
131 Q77 0.8657
132 0DN 0.8656
133 LL1 0.8654
134 X11 0.8650
135 JRO 0.8650
136 U19 0.8647
137 UUA 0.8636
138 9PP 0.8632
139 9CE 0.8631
140 4Z9 0.8628
141 AOJ 0.8626
142 3BH 0.8623
143 1YE 0.8621
144 3J8 0.8620
145 F16 0.8620
146 HNA 0.8619
147 MCY 0.8616
148 BGC GAL 0.8615
149 C0Y 0.8612
150 ANC 0.8610
151 TYU 0.8601
152 JYB 0.8588
153 MUR 0.8586
154 NIR 0.8573
155 3Y7 0.8569
156 RAB 0.8568
157 6QF 0.8560
158 5JT 0.8558
159 344 0.8550
160 W8G 0.8522
161 ID2 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2p8o.bio3) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2p8o.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 49.4845
Pocket No.: 3; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2p8o.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 2p8o.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 49.4845
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