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 10 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 7 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 4 families.
1 3E7S - AT2 C14 H21 N3 O2 CCOC(=O)N1....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E7S; Ligand: AT2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E7S; Ligand: AT2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E7S; Ligand: AT2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3E7S; Ligand: AT2; Similar sites found: 100
This union binding pocket(no: 4) in the query (biounit: 3e7s.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FAL SKT 0.0333 0.42421 1.16009
2 5FAL COA 0.0333 0.42421 1.16009
3 5HES 032 0.03149 0.4 1.30293
4 4K33 ACP 0.01466 0.41327 1.53846
5 2WOX NDP 0.03225 0.41596 1.62413
6 3V4S ADP 0.04961 0.40375 1.80879
7 2XVD AS6 0.005946 0.44279 1.98676
8 3KRR DQX 0.04494 0.42211 2.0339
9 1QHO ABD 0.03097 0.4135 2.08817
10 3HXU A5A 0.03037 0.40163 2.08817
11 4CQE CQE 0.0094 0.4279 2.15827
12 2YAB AMP 0.00961 0.42457 2.21607
13 4USF 6UI 0.01709 0.41741 2.30263
14 1Y57 MPZ 0.007271 0.43771 2.32019
15 2H8H H8H 0.02072 0.40146 2.32019
16 3NYC FAD 0.04412 0.41949 2.3622
17 2C78 GNP 0.02555 0.40415 2.46914
18 3P2H NOO 0.002845 0.45071 2.48756
19 4MNS 2AX 0.005349 0.4724 2.51572
20 3AXB PRO 0.03141 0.4263 2.5522
21 3AXB FAD 0.02642 0.4263 2.5522
22 2DFV NAD 0.01812 0.4225 2.59366
23 4QTB 38Z 0.01271 0.43402 2.63158
24 2YAK OSV 0.007631 0.4354 2.80702
25 3TDV GDP 0.0112 0.41692 2.94118
26 2HK5 1BM 0.01897 0.40705 2.96296
27 2J7T 274 0.0149 0.42896 2.98013
28 4IZY 1J2 0.006688 0.43579 3.01624
29 5C5H 4YB 0.03554 0.40111 3.01624
30 5W4W 9WG 0.01917 0.4237 3.02115
31 5JZJ AN2 0.02094 0.40081 3.0303
32 4FG8 ATP 0.01934 0.40643 3.1746
33 1OUK 084 0.01246 0.47924 3.27869
34 4LOO SB4 0.006953 0.43025 3.3241
35 5UIU 8CG 0.03848 0.4039 3.40557
36 2VPQ ANP 0.01783 0.41563 3.48028
37 5LRT ADP 0.02641 0.4143 3.48028
38 4PAB THG 0.02126 0.41017 3.48028
39 3FW4 CAQ 0.03408 0.40111 3.93258
40 3SLS ANP 0.01183 0.42807 3.94737
41 3QXV MTX 0.0207 0.4032 3.96825
42 3LVW GSH 0.01428 0.43172 4.17633
43 4N70 2HX 0.03894 0.41913 4.26829
44 3PE2 E1B 0.03373 0.4188 4.45104
45 4MOB ADP 0.003332 0.4326 4.51807
46 3Q60 ATP 0.01348 0.41163 4.58221
47 2CSN CKI 0.02873 0.40352 4.7138
48 3PDT ADP 0.0199 0.40035 4.72727
49 3LXD FAD 0.04234 0.40802 4.81928
50 3C8Z 5CA 0.01577 0.42591 4.83092
51 1FL2 FAD 0.03118 0.41717 4.83871
52 4WB6 ATP 0.01891 0.41803 4.85714
53 1LNM DTX 0.002288 0.46006 4.8913
54 2GU8 796 0.03548 0.42452 5.04451
55 1B7Y FYA 0.02081 0.42225 5.10441
56 4WNK 453 0.02379 0.41415 5.10441
57 1RE8 BD2 0.01948 0.43474 5.14286
58 3G5D 1N1 0.01468 0.44303 5.24476
59 1TQP ATP 0.005163 0.43981 5.31915
60 4IBF 1D5 0.01743 0.41155 5.42636
61 1GQG DCD 0.01676 0.41973 5.42857
62 3O6M PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.01771 0.40218 5.47945
63 5MY8 RXZ 0.03064 0.40622 5.48303
64 2Y6O 1N1 0.02684 0.40275 5.49828
65 3SJH LAR 0.03147 0.40692 5.55556
66 3ZW2 GLA NAG GAL FUC 0.007754 0.42758 5.74713
67 3ZW2 NAG GAL FUC 0.01542 0.40063 5.74713
68 2OFV 242 0.0354 0.41033 5.77617
69 4KXL 6C6 0.02669 0.42754 5.92105
70 4P5E N6P 0.007779 0.42658 5.92105
71 1VJY 460 0.003977 0.45939 5.94059
72 3GQI ACP 0.01498 0.40933 6.19469
73 3T4L ZEA 0.02153 0.40518 6.2963
74 1VCE SAH 0.01442 0.41332 6.41509
75 1WNG SAH 0.0243 0.40322 6.41509
76 5IQD RIO 0.02554 0.42493 6.55738
77 5IQD GNP 0.02456 0.42493 6.55738
78 4CS4 AXZ 0.01004 0.45815 6.56934
79 2A9K NAD 0.02733 0.40247 6.72646
80 5J75 6GQ 0.02503 0.40207 6.81818
81 4C2V YJA 0.04123 0.40183 6.81818
82 3E8N ATP 0.02149 0.42879 7.03812
83 1GZF NIR 0.009226 0.41264 7.109
84 1GZF NAD 0.02064 0.41123 7.109
85 1GZF ADP 0.01814 0.41081 7.109
86 3P3G UKW 0.004328 0.45683 7.33333
87 3P3G 3P3 0.004328 0.45683 7.33333
88 3IES M24 0.02873 0.4136 7.42459
89 5FLJ QUE 0.02152 0.40904 7.52688
90 4HIA FMN 0.01664 0.42981 7.95455
91 2GAG FOA 0.03974 0.41782 8.08081
92 2GAG FAD 0.03974 0.41782 8.08081
93 2GAG NAD 0.04577 0.40486 8.08081
94 2TPI ILE VAL 0.008735 0.4273 8.73362
95 4K49 HFQ 0.008986 0.45125 9.55882
96 4M69 ANP 0.01628 0.41342 9.90415
97 4XYM A12 0.02156 0.40366 11.3043
98 2Z6J FMN 0.006843 0.44914 11.4458
99 3SXF BK5 0.02797 0.40595 11.6009
100 4R38 RBF 0.02681 0.40655 15
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