Receptor
PDB id Resolution Class Description Source Keywords
3VMG 1.95 Å EC: 1.14.12.22 REDUCED CARBAZOLE-BOUND COMPLEX BETWEEN OXYGENASE AND FERRED CARBAZOLE 1,9A-DIOXYGENASE JANTHINOBACTERIUM CATALYTIC MECHANISM ELECTRON TRANSFER COMPLEX RIESKE NONHEOXYGENASE SYSTEM TERMINAL OXYGENASE RIESKE-TYPE FERREDOXICARBAZOLE 19A-DIOXYGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHT INTO THE SUBSTRATE- AND DIOXYGEN MANNER IN THE CATALYTIC CYCLE OF RIESKE NONHEME IRO OXYGENASE SYSTEM, CARBAZOLE 1,9ADIOXYGENASE BMC STRUCT.BIOL. V. 12 15 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9CA B:2001;
C:2002;
Valid;
Valid;
none;
none;
submit data
167.207 C12 H9 N c1ccc...
FE2 A:501;
B:501;
C:501;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
FES A:401;
B:401;
C:401;
D:201;
E:201;
F:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VMG 1.95 Å EC: 1.14.12.22 REDUCED CARBAZOLE-BOUND COMPLEX BETWEEN OXYGENASE AND FERRED CARBAZOLE 1,9A-DIOXYGENASE JANTHINOBACTERIUM CATALYTIC MECHANISM ELECTRON TRANSFER COMPLEX RIESKE NONHEOXYGENASE SYSTEM TERMINAL OXYGENASE RIESKE-TYPE FERREDOXICARBAZOLE 19A-DIOXYGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHT INTO THE SUBSTRATE- AND DIOXYGEN MANNER IN THE CATALYTIC CYCLE OF RIESKE NONHEME IRO OXYGENASE SYSTEM, CARBAZOLE 1,9ADIOXYGENASE BMC STRUCT.BIOL. V. 12 15 2012
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NBA - 9CA C12 H9 N c1ccc2c(c1....
2 4NBD - 9CA C12 H9 N c1ccc2c(c1....
3 2DE7 - 9CA C12 H9 N c1ccc2c(c1....
4 4NBE - 9FL C13 H10 c1ccc-2c(c....
5 4NBH - 9CA C12 H9 N c1ccc2c(c1....
6 3VMG - 9CA C12 H9 N c1ccc2c(c1....
7 4NBB - 9CA C12 H9 N c1ccc2c(c1....
8 3VMI - 9CA C12 H9 N c1ccc2c(c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NBA - 9CA C12 H9 N c1ccc2c(c1....
2 4NBD - 9CA C12 H9 N c1ccc2c(c1....
3 2DE7 - 9CA C12 H9 N c1ccc2c(c1....
4 4NBE - 9FL C13 H10 c1ccc-2c(c....
5 4NBH - 9CA C12 H9 N c1ccc2c(c1....
6 3VMG - 9CA C12 H9 N c1ccc2c(c1....
7 4NBB - 9CA C12 H9 N c1ccc2c(c1....
8 3VMI - 9CA C12 H9 N c1ccc2c(c1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NBA - 9CA C12 H9 N c1ccc2c(c1....
2 4NBD - 9CA C12 H9 N c1ccc2c(c1....
3 2DE7 - 9CA C12 H9 N c1ccc2c(c1....
4 4NBE - 9FL C13 H10 c1ccc-2c(c....
5 4NBH - 9CA C12 H9 N c1ccc2c(c1....
6 3VMG - 9CA C12 H9 N c1ccc2c(c1....
7 4NBB - 9CA C12 H9 N c1ccc2c(c1....
8 3VMI - 9CA C12 H9 N c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9CA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9CA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VMG; Ligand: 9CA; 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: 3vmg.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VMG; Ligand: 9CA; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 3vmg.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X34 UQ8 0.02601 0.41694 1.73913
2 4FHD EEM 0.0172 0.41256 2.6087
3 4FHD 0TT 0.0172 0.41256 2.6087
4 4Q0L V14 0.019 0.40402 2.6616
5 4ANW O92 0.02035 0.40892 3.31633
6 1OE0 TTP 0.01451 0.40975 3.47826
7 4GN8 ASO 0.01089 0.40211 3.47826
8 1HZP DAO 0.03523 0.4059 4.1791
9 5IH1 GDP 0.0323 0.41357 4.34783
10 3MTX PGT 0.007168 0.43146 4.63576
11 3W8X FTK 0.003646 0.41961 5.21739
12 3SLS ANP 0.01173 0.40802 5.26316
13 4LOO SB4 0.004289 0.42309 6.08696
14 4AQL TXC 0.00959 0.40671 6.08696
15 4RL0 3S0 0.01265 0.40474 6.08696
16 5FLJ QUE 0.01488 0.40308 6.08696
17 5DQ8 FLF 0.02812 0.40073 6.08696
18 3QP8 HL0 0.009682 0.4045 6.52174
19 2VQ5 HBA 0.0004871 0.4027 6.95652
20 5HCY 60D 0.04071 0.4035 7.25076
21 4CYI ATP 0.0133 0.40371 7.82609
22 2ZMF CMP 0.008908 0.41014 7.93651
23 2ZYI STE 0.0164 0.40571 8.69565
24 2QO4 CHD 0.01364 0.41511 9.56522
25 3RE4 TO1 0.002349 0.43313 9.68992
26 1YRO GDU 0.02746 0.40871 9.7561
27 4MDB RLT 0.008411 0.42176 10.2222
28 2BLE 5GP 0.02029 0.4053 10.4348
29 5XDT ZI7 0.01992 0.40438 10.7143
30 3OCP CMP 0.007171 0.40134 10.7914
31 3HXU A5A 0.009018 0.41516 11.3043
32 3GZ8 APR 0.009702 0.41196 11.3043
33 2A1L PCW 0.04807 0.40057 11.4815
34 1JL0 PUT 0.01804 0.4074 13.0435
35 5VQ4 ICS 0.02102 0.40187 13.913
36 4RDZ MYR 0.01171 0.40452 14.557
37 5AEW BNL 0.00343 0.41598 19.1304
38 2RGX AP5 0.03041 0.40921 20.8696
39 1EPB REA 0.002815 0.40832 20.8696
40 3EKK GS2 0.03643 0.40047 24.3478
41 4OMJ 2TX 0.01837 0.41229 27.8261
42 1O7N IND 0.001526 0.43233 28.8265
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