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 2022-DIHYDROXYCHOLESTEROL SIDE CHAIN CLEASTRUCTURAL 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 2022-DIHYDROXYCHOLESTEROL SIDE CHAIN CLEASTRUCTURAL 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
Ligand no: 1; Ligand: 2DC; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 2DC 1 1
2 HCD 0.682353 0.902439
3 HC2 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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NA0; Ligand: 2DC; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 3na0.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H8P PC 0.03909 0.40267 8.82353
2 2WH8 II2 0.01831 0.40492 10.1695
3 3VPD CIT 0.008173 0.43123 11.7647
4 4UBS DIF 0.01019 0.41783 13.2353
5 5HCN DAO 0.01699 0.41091 14.7059
6 3NV6 CAM 0.0102 0.41001 15.4867
7 2FDW D3G 0.02243 0.40049 18.896
8 4NKW PLO 0.004071 0.40541 19.5329
9 4J6C STR 0.007078 0.42555 20.4878
10 2NNJ 225 0.02168 0.40123 21.6561
11 3WVS RRM 0.001418 0.42276 25
12 4OQR 2UO 0.006991 0.41697 25
13 4XRZ SI6 0.003432 0.40094 26.4706
14 3U1T MLI 0.0195 0.40607 27.9412
15 3LXI CAM 0.003043 0.44862 29.4118
Pocket No.: 2; Query (leader) PDB : 3NA0; Ligand: 2DC; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 3na0.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L92 C0R 0.01432 0.40041 14.3902
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