Receptor
PDB id Resolution Class Description Source Keywords
3MZS 2.5 Å EC: 1.14.15.6 CRYSTAL STRUCTURE OF CYTOCHROME P450 CYP11A1 IN COMPLEX WITH HYDROXY-CHOLESTEROL BOS TAURUS CYP11A1 CYTOCHROME P450 MONOOXYGENASE SIDE CHAIN CLEAVAGECHOLESTEROL CHOLESTEROL 20-22-DESMOLASE STEROID METABOLISOXIDOREDUCTASE HEME
Ref.: STRUCTURAL BASIS FOR THREE-STEP SEQUENTIAL CATALYSI CHOLESTEROL SIDE CHAIN CLEAVAGE ENZYME CYP11A1. J.BIOL.CHEM. V. 286 5607 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HC9 A:501;
B:501;
C:501;
D:501;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
402.653 C27 H46 O2 C[C@@...
HEM A:500;
B:500;
C:500;
D:500;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
IPA A:502;
B:502;
C:502;
D:502;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MZS 2.5 Å EC: 1.14.15.6 CRYSTAL STRUCTURE OF CYTOCHROME P450 CYP11A1 IN COMPLEX WITH HYDROXY-CHOLESTEROL BOS TAURUS CYP11A1 CYTOCHROME P450 MONOOXYGENASE SIDE CHAIN CLEAVAGECHOLESTEROL CHOLESTEROL 20-22-DESMOLASE STEROID METABOLISOXIDOREDUCTASE HEME
Ref.: STRUCTURAL BASIS FOR THREE-STEP SEQUENTIAL CATALYSI CHOLESTEROL SIDE CHAIN CLEAVAGE ENZYME CYP11A1. J.BIOL.CHEM. V. 286 5607 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3MZS - HC9 C27 H46 O2 C[C@@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3MZS - HC9 C27 H46 O2 C[C@@H]([C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DVQ - 1CA C21 H30 O3 C[C@]12CC[....
2 6M7X Kd = 9 nM JD7 C14 H13 N3 c1cc(ccc1C....
3 3MZS - HC9 C27 H46 O2 C[C@@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HC9; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 HC9 1 1
2 CLR 0.666667 0.894737
3 HC3 0.62069 0.973684
4 2DC 0.56044 0.925
5 HC2 0.549451 0.973684
6 HCD 0.549451 0.973684
7 PLO 0.529412 0.868421
8 AND 0.44186 0.868421
9 0T9 0.432692 0.829268
10 L39 0.428571 0.790698
11 Y01 0.425926 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: HC9; Similar ligands found: 7
No: Ligand Similarity coefficient
1 K2B 0.9443
2 ERG 0.9308
3 5JK 0.9291
4 HCR 0.9250
5 3G6 0.8783
6 20E 0.8696
7 C3S 0.8655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MZS; Ligand: HC9; 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: 3mzs.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3MZS; Ligand: HC9; 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: 3mzs.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3MZS; Ligand: HC9; 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: 3mzs.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3MZS; Ligand: HC9; 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: 3mzs.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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