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 (2)
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 3MZS - HC9 C27 H46 O2 C[C@@H]([C....
Polypharmacology
Similar Ligands
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 HCD 0.549451 0.973684
6 HC2 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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MZS; Ligand: HC9; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 3mzs.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BU2 AMP 0.02607 0.4088 2.86344
2 5HVJ ANP 0.01748 0.40957 5.07937
3 3WVS RRM 0.003815 0.41528 14.9626
4 3LXI CAM 0.003642 0.44325 17.3397
5 4J6C STR 0.004166 0.43509 20.4878
6 1ZOA 140 0.02132 0.40039 23.4672
7 4NKW PLO 0.006466 0.40164 39.0947
Pocket No.: 2; Query (leader) PDB : 3MZS; Ligand: HC9; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3mzs.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4D4U FUC NDG GAL FUC 0.02894 0.4021 5.07937
2 1H8P PC 0.01776 0.41828 5.50459
3 4UBS DIF 0.008874 0.42394 12.9771
4 2FDW D3G 0.000947 0.41483 22.0588
Pocket No.: 3; Query (leader) PDB : 3MZS; Ligand: HC9; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 3mzs.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NV6 CAM 0.008706 0.40195 14.6018
Pocket No.: 4; Query (leader) PDB : 3MZS; Ligand: HC9; 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: 3mzs.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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