Receptor
PDB id Resolution Class Description Source Keywords
4CU1 1.89 Å EC: 1.14.13.39 STRUCTURE OF BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-[(2S)-3-AMINO-2-{5-[2-(6-AMINO- 4 -METHYLPYRIDIN-2-YL)ETHYL]PYRIDIN-3-YL}PROPYL]-4- ME THYLPYRIDIN-2-AMINE BOS TAURUS OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: NITRIC OXIDE SYNTHASE INHIBITORS THAT INTERACT WITH HEME PROPIONATE AND TETRAHYDROBIOPTERIN SHOW HIGH I SELECTIVITY. J.MED.CHEM. V. 57 4382 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:900;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
H4B B:600;
A:600;
Valid;
Valid;
none;
none;
submit data
241.247 C9 H15 N5 O3 C[C@@...
71S B:800;
A:800;
Valid;
Valid;
none;
none;
Ki = 19417 nM
376.498 C22 H28 N6 Cc1cc...
ACT A:860;
B:860;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:880;
B:880;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CU1 1.89 Å EC: 1.14.13.39 STRUCTURE OF BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-[(2S)-3-AMINO-2-{5-[2-(6-AMINO- 4 -METHYLPYRIDIN-2-YL)ETHYL]PYRIDIN-3-YL}PROPYL]-4- ME THYLPYRIDIN-2-AMINE BOS TAURUS OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: NITRIC OXIDE SYNTHASE INHIBITORS THAT INTERACT WITH HEME PROPIONATE AND TETRAHYDROBIOPTERIN SHOW HIGH I SELECTIVITY. J.MED.CHEM. V. 57 4382 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4CU1 Ki = 19417 nM 71S C22 H28 N6 Cc1cc(nc(c....
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 4CU1 Ki = 19417 nM 71S C22 H28 N6 Cc1cc(nc(c....
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 4CU1 Ki = 19417 nM 71S C22 H28 N6 Cc1cc(nc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H4B; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 H4B 1 1
2 BHS 1 1
3 2K8 0.534483 0.903226
4 44V 0.526316 0.852459
5 B62 0.526316 0.852459
6 ZZZ 0.508475 0.852459
Ligand no: 2; Ligand: 71S; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 S71 1 1
2 71S 1 1
3 S42 0.589041 1
4 XFJ 0.564516 0.842105
5 7S9 0.486111 0.717391
6 W67 0.472973 0.717391
7 W66 0.472973 0.837209
8 7S7 0.467532 0.972973
9 XFK 0.466667 0.842105
10 H65 0.45 0.6875
11 W30 0.45 0.647059
12 W64 0.45 0.66
13 2IK 0.448718 0.842105
14 S5D 0.448718 0.842105
15 WOS 0.444444 0.615385
16 D8H 0.439024 0.734694
17 S20 0.4375 0.744186
18 EXI 0.432099 0.76087
19 1ET 0.426471 0.921053
20 XFN 0.411765 0.842105
21 12S 0.408451 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CU1; Ligand: H4B; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 4cu1.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QF7 ANP 0.02557 0.41916 1.64384
2 3PNL ADP 0.03314 0.40048 1.96078
3 3QXY SAM 0.005142 0.43746 2.0316
4 5AYF C7H 0.02447 0.42612 2.28137
5 5AYF SAM 0.02241 0.42612 2.28137
6 2F69 SAH 0.006157 0.43427 2.29885
7 4J8O SAH 0.006774 0.43182 2.29885
8 3M54 SAH 0.008368 0.42841 2.29885
9 4TWP AXI 0.03772 0.43271 2.58303
10 2HK5 1BM 0.02777 0.40246 2.96296
11 3A7R LAQ 0.02849 0.41338 3.2641
12 1DQS NAD 0.01947 0.43454 3.56234
13 3PFD FDA 0.02621 0.40277 3.56234
14 4CLI 5P8 0.04948 0.41184 3.66972
15 1D8C SOR 0.005638 0.41722 4.06321
16 5A5D 5LC 0.01064 0.41055 4.84429
17 4OOP DUP 0.004566 0.45057 6.0241
18 4E90 7RG 0.02013 0.41149 8.51064
19 3F9W SAH 0.006961 0.44141 9.03614
20 1XS1 DUT 0.01963 0.41341 10.8808
21 4WUJ FMN 0.02484 0.40028 15.6463
Pocket No.: 2; Query (leader) PDB : 4CU1; Ligand: 71S; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 4cu1.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CQE CQE 0.02914 0.40307 2.15827
2 4MNS 2AX 0.01201 0.43145 2.51572
3 4XMF HSM 0.01944 0.40687 3.26087
4 3G5D 1N1 0.03849 0.4092 5.24476
5 1OI6 TMP 0.01202 0.40965 5.36585
Pocket No.: 3; Query (leader) PDB : 4CU1; Ligand: 71S; 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: 4cu1.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CU1; Ligand: H4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4cu1.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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