Receptor
PDB id Resolution Class Description Source Keywords
2JJP 2.1 Å EC: 1.14.-.- STRUCTURE OF CYTOCHROME P450 ERYK IN COMPLEX WITH INHIBITOR KETOCONAZOLE (KC) SACCHAROPOLYSPORA ERYTHRAEA IRON HEME MONOOXYGENASE METAL-BINDING ANTIBIOTIC BIOSYNTTIE-ROD MECHANISM OF ACTION OXIDOREDUCTASE SUBSTRATE SPEC
Ref.: AZOLE DRUGS TRAP CYTOCHROME P450 ERYK IN ALTERNATIV CONFORMATIONAL STATES. BIOCHEMISTRY V. 49 9199 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:412;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
KLN A:413;
 Valid;
 none;
 Kd = 1.12 uM
531.431 C26 H28 Cl2 N4 O4 CC(=O...
SO4 A:414;
A:415;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XFH 1.9 Å EC: 1.14.-.- STRUCTURE OF CYTOCHROME P450 ERYK COCRYSTALLIZED WITH INHIBITOR CLOTRIMAZOLE. SACCHAROPOLYSPORA ERYTHRAEA MONOXYGENASE ERYTHROMYCIN A BIOSYNTHESIS OXIDOREDUCTASE
Ref.: AZOLE DRUGS TRAP CYTOCHROME P450 ERYK IN ALTERNATIV CONFORMATIONAL STATES. BIOCHEMISTRY V. 49 9199 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2JJO Kd = 3.5 uM EY5 C36 H65 N O12 CC[C@@H]1[....
2 2JJP Kd = 1.12 uM KLN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
3 2XFH Kd < 0.01 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
4 3ZKP Kd = 14 uM ERB C37 H67 N O12 CC[C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2JJO Kd = 3.5 uM EY5 C36 H65 N O12 CC[C@@H]1[....
2 2JJP Kd = 1.12 uM KLN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
3 2XFH Kd < 0.01 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
4 3ZKP Kd = 14 uM ERB C37 H67 N O12 CC[C@@H]1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2JJO Kd = 3.5 uM EY5 C36 H65 N O12 CC[C@@H]1[....
2 2JJP Kd = 1.12 uM KLN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
3 2XFH Kd < 0.01 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
4 3ZKP Kd = 14 uM ERB C37 H67 N O12 CC[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KLN; 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: KLN; 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 : 2XFH; Ligand: CL6; 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: 2xfh.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XFH; Ligand: CL6; 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: 2xfh.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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