Receptor
PDB id Resolution Class Description Source Keywords
3N9Y 2.1 Å EC: 1.14.15.6 CRYSTAL STRUCTURE OF HUMAN CYP11A1 IN COMPLEX WITH CHOLESTER HOMO SAPIENS CYTOCHROME P450 CHOLESTEROL SIDE CHAIN CLEAVAGE STRUCTURALGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTAELECTRON TRANSPORT
Ref.: STRUCTURAL BASIS FOR PREGNENOLONE BIOSYNTHESIS BY T MITOCHONDRIAL MONOOXYGENASE SYSTEM. PROC.NATL.ACAD.SCI.USA V. 108 10139 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLR A:602;
B:602;
 Valid;
Valid;
 none;
none;
 submit data
386.654 C27 H46 O CC(C)...
FES C:150;
D:151;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
175.82 Fe2 S2 S1[Fe...
HEM A:601;
B:601;
 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
3N9Y 2.1 Å EC: 1.14.15.6 CRYSTAL STRUCTURE OF HUMAN CYP11A1 IN COMPLEX WITH CHOLESTER HOMO SAPIENS CYTOCHROME P450 CHOLESTEROL SIDE CHAIN CLEAVAGE STRUCTURALGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTAELECTRON TRANSPORT
Ref.: STRUCTURAL BASIS FOR PREGNENOLONE BIOSYNTHESIS BY T MITOCHONDRIAL MONOOXYGENASE SYSTEM. PROC.NATL.ACAD.SCI.USA V. 108 10139 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3N9Y - CLR C27 H46 O CC(C)CCC[C....
2 3NA1 - HCD C27 H46 O2 CC(C)CCC[C....
3 3N9Z - HC9 C27 H46 O2 C[C@@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3N9Y - CLR C27 H46 O CC(C)CCC[C....
2 3NA1 - HCD C27 H46 O2 CC(C)CCC[C....
3 3N9Z - HC9 C27 H46 O2 C[C@@H]([C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NA0 - 2DC C27 H46 O3 CC(C)CC[C@....
2 3N9Y - CLR C27 H46 O CC(C)CCC[C....
3 3NA1 - HCD C27 H46 O2 CC(C)CCC[C....
4 3N9Z - HC9 C27 H46 O2 C[C@@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CLR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 CLR 1 1
2 HC3 0.807692 0.921053
3 HC9 0.666667 0.894737
4 Y01 0.638298 0.853659
5 HCD 0.58427 0.921053
6 HC2 0.58427 0.921053
7 HCR 0.573034 0.921053
8 5JK 0.573034 0.921053
9 2OB 0.560748 0.8
10 2DC 0.543478 0.829268
11 CLL 0.535714 0.8
12 PLO 0.529412 0.864865
13 K2B 0.494624 0.861111
14 XCA 0.46 0.829268
15 AND 0.44186 0.864865
16 0T9 0.432692 0.825
17 L39 0.428571 0.785714
18 DL4 0.407767 0.804878
Similar Ligands (3D)
Ligand no: 1; Ligand: CLR; Similar ligands found: 15
No: Ligand Similarity coefficient
1 ERG 0.9665
2 DL7 0.9388
3 D7S 0.9361
4 TH2 0.9170
5 HE7 0.9088
6 LAN 0.9047
7 C3S 0.8964
8 98H 0.8961
9 4D8 0.8901
10 DXC 0.8702
11 6WV 0.8684
12 3G6 0.8648
13 CHD 0.8639
14 20E 0.8581
15 J60 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N9Y; Ligand: CLR; 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: 3n9y.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3N9Y; Ligand: CLR; 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: 3n9y.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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