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 BHS 1 1
2 H4B 1 1
3 2K8 0.534483 0.903226
4 B62 0.526316 0.852459
5 44V 0.526316 0.852459
6 ZZZ 0.508475 0.852459
Ligand no: 2; Ligand: 71S; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 71S 1 1
2 S71 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 W64 0.45 0.66
11 W30 0.45 0.647059
12 H65 0.45 0.6875
13 2IK 0.448718 0.842105
14 S5D 0.448718 0.842105
15 W80 0.444444 0.875
16 WOS 0.444444 0.615385
17 D8H 0.439024 0.734694
18 S20 0.4375 0.744186
19 EXI 0.432099 0.76087
20 1ET 0.426471 0.921053
21 W79 0.418605 0.875
22 XFN 0.411765 0.842105
23 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 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: 4cu1.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CU1; Ligand: 71S; 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: 4cu1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CU1; Ligand: 71S; 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: 4cu1.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CU1; Ligand: H4B; 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: 4cu1.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback