Structure of PDB 5opa Chain A Binding Site BS02

Receptor Information
>5opa Chain A (length=393) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQ
VLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAIT
PKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIP
QEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLM
GELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRP
QLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGE
LVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRR
HAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
Ligand information
Ligand IDA2W
InChIInChI=1S/C19H15FN4/c20-17-8-6-15(7-9-17)19-16(12-23-11-10-21-14-23)13-24(22-19)18-4-2-1-3-5-18/h1-11,13-14H,12H2
InChIKeyKWPMFVYWNXVKNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)Cn4ccnc4
CACTVS 3.385Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
FormulaC19 H15 F N4
Name3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
ChEMBLCHEMBL4087790
DrugBank
ZINC
PDB chain5opa Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5opa Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
Resolution1.345 Å
Binding residue
(original residue number in PDB)		V78 N85 L164 A167 F168 W182 V228 T229 G232 Q385
Binding residue
(residue number reindexed from 1)		V75 N82 L161 A164 F165 W179 V225 T226 G229 Q382
Annotation score1
Binding affinityMOAD: Kd=4.16uM
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) S167 A230 I233 S234 T235 C342 P343 G344 H351 R383
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:5opa, PDBe:5opa, PDBj:5opa
PDBsum5opa
PubMed29185746
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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