Receptor
PDB id Resolution Class Description Source Keywords
3NA0 2.5 Å EC: 1.14.15.6 CRYSTAL STRUCTURE OF HUMAN CYP11A1 IN COMPLEX WITH 20,22- DIHYDROXYCHOLESTEROL HOMO SAPIENS CYTOCHROME P450 20 22-DIHYDROXYCHOLESTEROL SIDE CHAIN CLESTRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTASE ELECTRON 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
2DC A:602;
B:602;
 Valid;
Valid;
 none;
none;
 submit data
418.652 C27 H46 O3 CC(C)...
FES C:150;
D:150;
 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
3NA0 2.5 Å EC: 1.14.15.6 CRYSTAL STRUCTURE OF HUMAN CYP11A1 IN COMPLEX WITH 20,22- DIHYDROXYCHOLESTEROL HOMO SAPIENS CYTOCHROME P450 20 22-DIHYDROXYCHOLESTEROL SIDE CHAIN CLESTRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTASE ELECTRON TRANSPORT
Ref.: STRUCTURAL BASIS FOR PREGNENOLONE BIOSYNTHESIS BY T MITOCHONDRIAL MONOOXYGENASE SYSTEM. PROC.NATL.ACAD.SCI.USA V. 108 10139 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 3NA0 - 2DC C27 H46 O3 CC(C)CC[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 3NA0 - 2DC C27 H46 O3 CC(C)CC[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: 2DC; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 2DC 1 1
2 HC2 0.682353 0.902439
3 HCD 0.682353 0.902439
4 HC9 0.56044 0.925
5 CLR 0.543478 0.829268
6 HC3 0.537634 0.902439
7 PLO 0.5 0.804878
8 AND 0.431818 0.804878
9 0T9 0.424528 0.813953
10 L39 0.420561 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: 2DC; Similar ligands found: 6
No: Ligand Similarity coefficient
1 HCR 0.9236
2 5JK 0.9231
3 K2B 0.9190
4 ERG 0.9117
5 20E 0.8732
6 3G6 0.8598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NA0; Ligand: 2DC; 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: 3na0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NA0; Ligand: 2DC; 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: 3na0.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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