Receptor
PDB id Resolution Class Description Source Keywords
1jip 2 Å EC: 1.-.-.- P450ERYF(A245S)/KETOCONAZOLE SACCHAROPOLYSPORA ERYTHRAEA CYTOCHROME P450 P450ERYF P450ERYF(A245S) KETOCONAZOLE AZOLE DRUG HYDROLASE
Ref.: KETOCONAZOLE-INDUCED CONFORMATIONAL CHANGES IN THE ACTIVE SITE OF CYTOCHROME P450ERYF. J.MOL.BIOL. V. 311 101 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:410;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
KTN A:801;
 Valid;
 none;
 submit data
531.431 C26 H28 Cl2 N4 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z8O 1.7 Å EC: 1.-.-.- FERROUS DIOXYGEN COMPLEX OF THE WILD-TYPE CYTOCHROME P450ERYF SACCHAROPOLYSPORA ERYTHRAEA HEME CYP P450 ERYTHROMYCIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE FERROUS DIOXYGEN COMPLEX OF WILD-TYPE CYTOCHROME P450ERYF AND ITS MUTANTS, A245S AND A245T: INVESTIGATION OF THE PROTON TRANSFER SYSTEM IN P450ERYF. J.BIOL.CHEM. V. 280 22102 2005
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 1EUP - ASD C19 H26 O2 C[C@]12CCC....
2 1EGY - 9AP C14 H11 N c1ccc2c(c1....
3 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
4 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
5 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
6 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
7 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
8 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 1EUP - ASD C19 H26 O2 C[C@]12CCC....
2 1EGY - 9AP C14 H11 N c1ccc2c(c1....
3 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
4 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
5 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
6 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
7 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
8 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5L1T Kd = 115 uM 7PF C15 H18 O5 CC1(C[C@H]....
2 5L1W Kd = 31 uM 7PF C15 H18 O5 CC1(C[C@H]....
3 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
4 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
5 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
6 1EUP - ASD C19 H26 O2 C[C@]12CCC....
7 1EGY - 9AP C14 H11 N c1ccc2c(c1....
8 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
9 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KTN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 KTN 1 1
2 KKK 1 1
3 KLN 1 1
4 1YN 0.519084 0.814815
Similar Ligands (3D)
Ligand no: 1; Ligand: KTN; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z8O; Ligand: DEB; 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: 1z8o.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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