Structure of PDB 2ij7 Chain A Binding Site BS02

Receptor Information
>2ij7 Chain A (length=391) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVL
EDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPK
APGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQE
DGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGE
LSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQL
RNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELV
LVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHA
QIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
Ligand information
Ligand IDTPF
InChIInChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChIKeyRFHAOTPXVQNOHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3
CACTVS 3.341OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O
FormulaC13 H12 F2 N6 O
Name2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL;
FLUCONAZOLE;
ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL;
ELAZOR;
TRIFLUCAN;
BIOZOLENE
ChEMBLCHEMBL106
DrugBankDB00196
ZINCZINC000000004009
PDB chain2ij7 Chain A Residue 2472 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ij7 Crystal structure of the Mycobacterium tuberculosis P450 CYP121-fluconazole complex reveals new azole drug-P450 binding mode.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T229 A233 S237 F280 Q385 R386
Binding residue
(residue number reindexed from 1)		T224 A228 S232 F275 Q380 R381
Annotation score1
Binding affinityMOAD: Kd=5uM
BindingDB: Kd=6000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 A233 I236 S237 T238 C345 P346 G347 H354 R386
Catalytic site (residue number reindexed from 1) S165 A228 I231 S232 T233 C340 P341 G342 H349 R381
Enzyme Commision number 1.14.19.70: mycocyclosin synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0009975 cyclase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016717 oxidoreductase activity, acting on paired donors, with oxidation of a pair of donors resulting in the reduction of molecular oxygen to two molecules of water
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
GO:0070025 carbon monoxide binding
Biological Process
GO:0006707 cholesterol catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ij7, PDBe:2ij7, PDBj:2ij7
PDBsum2ij7
PubMed17028183
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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