Receptor
PDB id Resolution Class Description Source Keywords
2VKU 1.95 Å EC: 1.14.13.70 4,4'-DIHYDROXYBENZOPHENONE MIMICS STEROL SUBSTRATE IN THE BINDING SITE OF STEROL 14ALPHA-DEMETHYLASE (CYP51) IN THE X -RAY STRUCTURE OF THE COMPLEX MYCOBACTERIUM TUBERCULOSIS STEROID BIOSYNTHESIS CYP51-4 CYTOPLASM ALPHA-BETA HEME CO-FACTOR LIPID SYNTHESIS STEROL BIOSYNTHESIS 4-prime - DIHYDROXYBENZOPHENONE COMPLEX NADP IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE
Ref.: X-RAY STRUCTURE OF 4,4'-DIHYDROXYBENZOPHENONE MIMICKING STEROL SUBSTRATE IN THE ACTIVE SITE OF STEROL 14ALPHA-DEMETHYLASE (CYP51) J.BIOL.CHEM. V. 283 15152 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DBE A:1446;
A:1447;
A:1448;
A:1449;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 29.5 uM
214.217 C13 H10 O3 c1cc(...
HEM A:1450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:1452;
A:1453;
A:1454;
A:1455;
A:1456;
A:1457;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
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
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 7 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 5 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 (36)
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 4ZE2 Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
10 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
12 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
13 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
14 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
15 5EQB - 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
16 4LXJ - LAN C30 H50 O C[C@H](CCC....
17 4ZDZ Kd = 0.13 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
18 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
19 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
20 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
21 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
22 6AYB - KKK C26 H28 Cl2 N4 O4 CC(=O)N1CC....
23 6AY6 - VOR C16 H14 F3 N5 O C[C@@H](c1....
24 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
25 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
26 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
27 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
28 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
29 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
30 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
31 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
32 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
33 6CR2 Kd = 20 nM LFV C28 H19 Cl2 F4 N5 O3 c1cc(ccc1c....
34 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
35 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
36 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DBE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 DBE 1 1
2 PHB 0.555556 0.833333
3 AC6 0.535714 0.722222
4 4EU 0.5 0.772727
5 0D1 0.433333 0.625
6 HQE 0.409091 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CI0; Ligand: 1CM; 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: 2ci0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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