Receptor
PDB id Resolution Class Description Source Keywords
3R9C 2.14 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS CYP164A2 WITH E BOUND MYCOBACTERIUM SMEGMATIS CYTOCHROME P450 MONOOXYGENASE OXIDOREDUCTASE
Ref.: AN ENLARGED, ADAPTABLE ACTIVE SITE IN CYP164 FAMILY ENZYMES, THE SOLE P450 IN MYCOBACTERIUM LEPRAE. ANTIMICROB.AGENTS CHEMOTHER. V. 56 391 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ECL A:451;
A:452;
Valid;
Valid;
none;
none;
Kd = 0.098 uM
381.684 C18 H15 Cl3 N2 O c1cc(...
EDO A:419;
A:420;
A:421;
A:422;
A:423;
A:424;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NA A:425;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R9C 2.14 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS CYP164A2 WITH E BOUND MYCOBACTERIUM SMEGMATIS CYTOCHROME P450 MONOOXYGENASE OXIDOREDUCTASE
Ref.: AN ENLARGED, ADAPTABLE ACTIVE SITE IN CYP164 FAMILY ENZYMES, THE SOLE P450 IN MYCOBACTERIUM LEPRAE. ANTIMICROB.AGENTS CHEMOTHER. V. 56 391 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
50% 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 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ECL; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ECL 1 1
2 ECN 1 1
3 X89 0.701493 0.97619
4 EKO 0.493333 0.680851
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R9C; Ligand: ECL; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 3r9c.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.008665 0.43177 None
2 5MWE TCE 0.0139 0.40548 None
3 3HP9 CF1 0.02874 0.40006 1.43541
4 2Q8H TF4 0.008397 0.43441 2.457
5 3KP6 SAL 0.00269 0.45531 2.64901
6 2HHP FLC 0.002751 0.49753 2.87081
7 5EE7 5MV 0.01224 0.4114 2.87081
8 3TDC 0EU 0.002328 0.49895 3.11005
9 4X8D AVI 0.009887 0.41624 3.11005
10 3OJF IMJ 0.04433 0.40158 3.11284
11 4MGA 27L 0.007017 0.42512 3.52941
12 2UUU FAD 0.04971 0.40511 3.58852
13 4OKD GLC GLC GLC 0.01897 0.40448 3.58852
14 4MRP GSH 0.0375 0.4017 3.82775
15 2OHV NHL 0.009879 0.40821 4.16667
16 1XZC PMB 0.0192 0.41292 4.20561
17 2J07 FAD 0.02705 0.41837 4.30622
18 1XZ3 ICF 0.02094 0.41821 4.30622
19 5XNA SHV 0.009287 0.42163 4.34783
20 3KYQ DPV 0.01683 0.40135 4.52261
21 3PE2 E1B 0.04588 0.40244 4.74777
22 2V5E SCR 0.003387 0.45599 4.9505
23 3NTD COA 0.02704 0.40496 5.50239
24 1GVE CIT 0.007888 0.42253 5.8104
25 1GJW GLC 0.008334 0.42458 6.69856
26 3RV5 DXC 0.008457 0.42641 7.86517
27 2GN2 C5P 0.0268 0.40148 8.47953
28 4UCC ZKW 0.007761 0.42415 8.58369
29 4RW3 PLM 0.01846 0.42891 8.60927
30 1M2Z BOG 0.0328 0.41655 8.94942
31 3V1S 0LH 0.01275 0.41332 9.00621
Pocket No.: 2; Query (leader) PDB : 3R9C; Ligand: ECL; 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: 3r9c.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback