Structure of PDB 6q2t Chain A Binding Site BS02

Receptor Information
>6q2t Chain A (length=445) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFTY
LLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQKK
MLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTAS
HCLHGKEIRSQLNEKVAQLYADLDGGFSHAAWLLPGWLPLPSFRRRDRAH
REIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLIG
LLLAGQHTSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQL
KDLNLLDRCIKETLRLRPPIMIMMRMARTPQTVAGYTIPPGHQVCVSPTV
NQRLKDSWVERLDFNPDRYLQDNPASGEKFAYVPFGAGRHRCIGENFAYV
QIKTIWSTMLRLYEFDLIDGYFPTVNYTTMIHTPENPVIRYKRRS
Ligand information
Ligand IDPJM
InChIInChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
InChIKeyZSDQWZVUVIKSDR-YTTGMZPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2
ACDLabs 12.01c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)N[C@@H](Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)F
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)NC(Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)F
CACTVS 3.385Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2
FormulaC36 H23 Cl F3 N7 O2
NameN-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
ChEMBLCHEMBL4522116
DrugBank
ZINC
PDB chain6q2t Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6q2t Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V130 Y131 L134 F139 L159 H236 W239 M304 G307 L308 L310 A311 T315 I377
Binding residue
(residue number reindexed from 1)		V73 Y74 L77 F82 L102 H179 W182 M247 G250 L251 L253 A254 T258 I320
Annotation score1
Binding affinityBindingDB: Kd=90nM,IC50=<500nM
Enzymatic activity
Catalytic site (original residue number in PDB) T315 F442 C449
Catalytic site (residue number reindexed from 1) T258 F385 C392
Enzyme Commision number 1.14.14.154: sterol 14alpha-demethylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6q2t, PDBe:6q2t, PDBj:6q2t
PDBsum6q2t
PubMed31663733
UniProtQ16850|CP51A_HUMAN Lanosterol 14-alpha demethylase (Gene Name=CYP51A1)

[Back to BioLiP]