Receptor
PDB id Resolution Class Description Source Keywords
1E9X 2.1 Å EC: 1.14.13.70 CYTOCHROME P450 14 ALPHA-STEROL DEMETHYLASE (CYP51) FROM MYC TUBERCULOSIS IN COMPLEX WITH 4-PHENYLIMIDAZOLE MYCOBACTERIUM TUBERCULOSIS OXIDOREDUCTASE CYTOCHROME P450 14 ALPHA-STEROL DEMETHYLASEINHIBITORS
Ref.: CRYSTAL STRUCTURE OF CYTOCHROME P450 14ALPHA -STERO DEMETHYLASE (CYP51) FROM MYCOBACTERIUM TUBERCULOSIS COMPLEX WITH AZOLE INHIBITORS PROC.NATL.ACAD.SCI.USA V. 98 3068 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:460;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PIM A:470;
Valid;
none;
submit data
144.173 C9 H8 N2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CI0 1.53 Å EC: 1.14.13.70 HIGH THROUGHPUT SCREENING AND X-RAY CRYSTALLOGRAPHY ASSISTED EVALUATION OF SMALL MOLECULE SCAFFOLDS FOR CYP51 I NHIBITORS MYCOBACTERIUM TUBERCULOSIS HEME HEME LIPID SYNTHESIS METAL-BINDING MONOOXYGENASE NADP OXIDOREDUCTASE PROTEIN-INHIBITOR COMPLEX STEROID BIOSYNTHESIS STEROL BIOSYNTHESIS
Ref.: SMALL MOLECULE SCAFFOLDS FOR CYP51 INHIBITORS IDENTIFIED BY HIGH THROUGHPUT SCREENING AND DEFINED BY X-RAY CRYSTALLOGRAPHY ANTIMICROB.AGENTS CHEMOTHER. V. 51 3915 2007
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
2 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
3 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
4 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
5 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
6 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
7 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
8 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
2 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
3 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
4 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
5 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
6 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
7 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
8 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UVR - J5Y C34 H32 Cl F N6 O2 Cc1ccc(cc1....
2 2WUZ - TPF C13 H12 F2 N6 O c1cc(c(cc1....
3 4C0C Kd < 10 nM WVH C33 H29 F3 N6 O2 c1ccc2c(c1....
4 4COH Kd ~ 10 nM T9H C31 H29 F N6 O4 S2 c1ccc2c(c1....
5 4C28 - TW5 C33 H30 Cl F N6 O2 c1ccc2c(c1....
6 2WX2 - TPF C13 H12 F2 N6 O c1cc(c(cc1....
7 4UQH Kd = 240 nM 25S C33 H29 F3 N6 O2 c1ccc2c(c1....
8 4C27 - 26N C34 H30 F4 N6 O2 c1ccc2c(c1....
9 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
10 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
11 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
12 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
13 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
14 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
15 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
16 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
17 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
18 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
19 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
20 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
21 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
22 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
23 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
24 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
25 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
26 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
27 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
28 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
29 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PIM 1 1
2 CPZ 0.526316 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CI0; Ligand: 1CM; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 2ci0.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP3 FAD 0.03191 0.40813 2.2293
2 5DMM HCS 0.0197 0.40327 3.22581
3 1HZP DAO 0.04558 0.40009 3.8806
4 4CCW VKC 0.004102 0.42662 6.35452
5 4B7S QLE 0.01623 0.41008 18.3486
6 3T3Z 9PL 0.002613 0.40432 20
7 3MDV CL6 0.01386 0.41841 24.5614
8 2FDW D3G 0.004862 0.40407 38.4615
9 2VE3 REA 0.006567 0.40299 40.3153
10 1ZOA 140 0.002142 0.46251 40.8791
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