Receptor
PDB id Resolution Class Description Source Keywords
2XFH 1.9 Å EC: 1.14.13.154 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL6 A:1413;
A:1414;
Valid;
Valid;
none;
none;
Kd < 0.01 uM
344.837 C22 H17 Cl N2 c1ccc...
DMS A:1415;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
HEM A:1412;
Part of Protein;
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
2XFH 1.9 Å EC: 1.14.13.154 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 1 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 1 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 1 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
Ligand no: 1; Ligand: CL6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CL6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XFH; Ligand: CL6; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 2xfh.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJD TFP 0.0373 0.40745 None
2 4WG0 CHD 0.02883 0.40444 None
3 5FQK 6NT 0.01221 0.43201 2.23048
4 4MNS 2AX 0.004709 0.41678 2.51572
5 3SQP 3J8 0.02517 0.41273 2.6764
6 1AUA BOG 0.03849 0.40243 6.75676
7 5L2J 70E 0.0171 0.40462 8.16327
8 5L2J 6UL 0.01991 0.40054 8.16327
9 2HI4 BHF 0.0127 0.40465 10.219
10 2FDW D3G 0.0002453 0.43438 10.7056
11 5K7K 6RJ 0.001199 0.41282 14.8418
12 3TIK JKF 0.001743 0.44842 18.0049
13 1H2M OGA 0.02844 0.4095 19.2308
14 4XRZ SI6 0.0002378 0.46991 20.438
15 4RQL SNE 0.02417 0.41573 20.9246
16 1ZOA 140 0.006198 0.40217 22.871
17 3LXI CAM 0.03012 0.40843 32.3601
18 5D3U TRP 0.0008022 0.49131 34.0633
19 4J6C STR 0.002812 0.45722 36.0976
20 4OQR 2UO 0.01115 0.4181 40.8759
21 5XJN 88L 0.00919 0.42222 44.5255
22 4B7S QLE 0.001418 0.41705 44.5255
23 5GWE GWM 0.02478 0.40851 45.1852
24 5IKI A9H 0.003229 0.45414 45.3659
25 5L92 C0R 0.0001102 0.46153 47.561
26 5L92 MLA 0.0002883 0.42922 47.561
27 1Z8O DEB 0.001654 0.4118 48.2673
Pocket No.: 2; Query (leader) PDB : 2XFH; Ligand: CL6; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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