Receptor
PDB id Resolution Class Description Source Keywords
4QDF 2.43 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF APO KSHA5 AND KSHA1 IN COMPLEX WITH 1,4 FROM R. RHODOCHROUS RHODOCOCCUS RHODOCHROUS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE-OXIDOREDUCTASE INHCOMPLEX
Ref.: SUBSTRATE SPECIFICITIES AND CONFORMATIONAL FLEXIBIL 3-KETOSTEROID 9 ALPHA-HYDROXYLASES. J.BIOL.CHEM. V. 289 25523 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 B:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
GOL A:403;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
30Q B:403;
Valid;
none;
submit data
457.668 C27 H39 N O3 S CCC(=...
PO4 B:404;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
PG4 A:404;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
FES A:401;
B:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QDF 2.43 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF APO KSHA5 AND KSHA1 IN COMPLEX WITH 1,4 FROM R. RHODOCHROUS RHODOCOCCUS RHODOCHROUS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE-OXIDOREDUCTASE INHCOMPLEX
Ref.: SUBSTRATE SPECIFICITIES AND CONFORMATIONAL FLEXIBIL 3-KETOSTEROID 9 ALPHA-HYDROXYLASES. J.BIOL.CHEM. V. 289 25523 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 4QDF - 30Q C27 H39 N O3 S CCC(=O)NCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 4QDF - 30Q C27 H39 N O3 S CCC(=O)NCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4QDF - 30Q C27 H39 N O3 S CCC(=O)NCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 30Q; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 30Q 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 30Q; Similar ligands found: 19
No: Ligand Similarity coefficient
1 3G6 0.9697
2 1CA 0.9167
3 PDN 0.9148
4 CHD 0.9140
5 HCY 0.9081
6 STR 0.9057
7 C0R 0.9028
8 ZK5 0.9011
9 JN3 0.8989
10 PLO 0.8985
11 TUA 0.8883
12 DEX 0.8804
13 4OA 0.8749
14 AS4 0.8744
15 K2B 0.8742
16 TH2 0.8727
17 CI2 0.8715
18 TES 0.8659
19 DHT 0.8570
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QDF; Ligand: 30Q; 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: 4qdf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QDF; Ligand: 30Q; 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: 4qdf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QDF; Ligand: 30Q; 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: 4qdf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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