Receptor
PDB id Resolution Class Description Source Keywords
3E7S 2.5 Å EC: 1.14.13.39 STRUCTURE OF BOVINE ENOS OXYGENASE DOMAIN WITH INHIBITOR AR- C95791 BOS TAURUS NITRIC OXIDE SYNTHASE NOS HEME TETRAHYDROBIOPTERIN OXIDOREDUCTASE CALMODULIN-BINDING FAD FMN IRON METAL- BINDING NADP OXIDOREDUCTASE POLYMORPHISM ZINC
Ref.: ANCHORED PLASTICITY OPENS DOORS FOR SELECTIVE INHIBITOR DESIGN IN NITRIC OXIDE SYNTHASE. NAT.CHEM.BIOL. V. 4 700 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AT2 A:904;
A:905;
B:906;
B:907;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
263.335 C14 H21 N3 O2 CCOC(...
HEC A:901;
B:902;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
618.503 C34 H34 Fe N4 O4 CC=C1...
ZN A:903;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E7S 2.5 Å EC: 1.14.13.39 STRUCTURE OF BOVINE ENOS OXYGENASE DOMAIN WITH INHIBITOR AR- C95791 BOS TAURUS NITRIC OXIDE SYNTHASE NOS HEME TETRAHYDROBIOPTERIN OXIDOREDUCTASE CALMODULIN-BINDING FAD FMN IRON METAL- BINDING NADP OXIDOREDUCTASE POLYMORPHISM ZINC
Ref.: ANCHORED PLASTICITY OPENS DOORS FOR SELECTIVE INHIBITOR DESIGN IN NITRIC OXIDE SYNTHASE. NAT.CHEM.BIOL. V. 4 700 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3E7S - AT2 C14 H21 N3 O2 CCOC(=O)N1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3E7S - AT2 C14 H21 N3 O2 CCOC(=O)N1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3E7S - AT2 C14 H21 N3 O2 CCOC(=O)N1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AT2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AT2 1 1
2 A11 0.703125 0.910714
Similar Ligands (3D)
Ligand no: 1; Ligand: AT2; Similar ligands found: 105
No: Ligand Similarity coefficient
1 U55 0.9077
2 SU7 0.9073
3 HDI 0.9011
4 HV4 0.9005
5 4UE 0.8948
6 5NR 0.8919
7 Y27 0.8919
8 LZ4 0.8907
9 4BG 0.8896
10 1Q1 0.8890
11 HGK 0.8890
12 HMO 0.8888
13 OZG 0.8886
14 A1Z 0.8884
15 G2V 0.8883
16 PB2 0.8870
17 7ZO 0.8845
18 OZM 0.8844
19 9M9 0.8841
20 RF2 0.8835
21 KWD 0.8835
22 AD6 0.8829
23 5YA 0.8829
24 23M 0.8820
25 68Q 0.8818
26 9N2 0.8817
27 OVS 0.8813
28 47X 0.8809
29 E98 0.8803
30 GJG 0.8801
31 S16 0.8797
32 A5W 0.8796
33 9JH 0.8780
34 LD9 0.8780
35 135 0.8779
36 VIB 0.8778
37 ZTW 0.8777
38 CIU 0.8771
39 LU2 0.8758
40 TEF 0.8750
41 E92 0.8749
42 ENY 0.8745
43 BP5 0.8742
44 STL 0.8740
45 4YF 0.8727
46 SJR 0.8726
47 49Q 0.8725
48 AU6 0.8724
49 M16 0.8704
50 3K1 0.8702
51 RGZ 0.8698
52 K97 0.8697
53 CT0 0.8696
54 4ZW 0.8686
55 6QT 0.8678
56 0NJ 0.8676
57 1Q2 0.8662
58 22M 0.8660
59 O0D 0.8659
60 J2N 0.8657
61 NNF 0.8654
62 PBF 0.8652
63 BVB 0.8648
64 65W 0.8647
65 4PG 0.8646
66 L02 0.8642
67 5R9 0.8640
68 4HY 0.8637
69 4YE 0.8636
70 WW3 0.8636
71 N5B 0.8636
72 DP8 0.8633
73 IO2 0.8622
74 RE2 0.8621
75 124 0.8617
76 6AN 0.8615
77 122 0.8614
78 BMZ 0.8614
79 MI2 0.8609
80 D9Q 0.8606
81 JE7 0.8603
82 5TU 0.8603
83 HAU 0.8602
84 49G 0.8601
85 39R 0.8598
86 2L7 0.8594
87 BUN 0.8593
88 8XY 0.8580
89 9B2 0.8580
90 K5D 0.8578
91 D25 0.8577
92 WDX 0.8577
93 GOW 0.8571
94 HTK 0.8571
95 F5N 0.8568
96 CHJ 0.8564
97 IW5 0.8560
98 120 0.8558
99 D64 0.8551
100 Q8G 0.8550
101 136 0.8548
102 IEE 0.8547
103 F41 0.8535
104 JP8 0.8524
105 W2E 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E7S; Ligand: AT2; 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: 3e7s.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E7S; Ligand: AT2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3e7s.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E7S; Ligand: AT2; 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: 3e7s.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3E7S; Ligand: AT2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3e7s.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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