Structure of PDB 2vku Chain A Binding Site BS01

Receptor Information
>2vku Chain A (length=444) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSG
SHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAAL
RGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGK
KFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALV
ADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMF
AGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIP
QLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRI
PEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIK
AIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPAAVRYRRRT
Ligand information
Ligand IDDBE
InChIInChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
InChIKeyRXNYJUSEXLAVNQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2ccc(cc2)O)O
CACTVS 3.341Oc1ccc(cc1)C(=O)c2ccc(O)cc2
ACDLabs 10.04O=C(c1ccc(O)cc1)c2ccc(O)cc2
FormulaC13 H10 O3
Namebis(4-hydroxyphenyl)methanone
ChEMBLCHEMBL194859
DrugBankDB07635
ZINCZINC000000028449
PDB chain2vku Chain A Residue 1446 [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]
PDB2vku X-Ray Structure of 4,4'-Dihydroxybenzophenone Mimicking Sterol Substrate in the Active Site of Sterol 14Alpha-Demethylase (Cyp51)
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H16 L179 P187 T449
Binding residue
(residue number reindexed from 1)		H11 L174 P182 T444
Annotation score1
Binding affinityMOAD: Kd=29.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) T260 S261 F387 C394
Catalytic site (residue number reindexed from 1) T255 S256 F382 C389
Enzyme Commision number 1.14.15.36: sterol 14alpha-demethylase (ferredoxin).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0016125 sterol metabolic process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2vku, PDBe:2vku, PDBj:2vku
PDBsum2vku
PubMed18367444
UniProtP9WPP9|CP51_MYCTU Sterol 14alpha-demethylase (Gene Name=cyp51)

[Back to BioLiP]