Structure of PDB 5o4k Chain A Binding Site BS02

Receptor Information
>5o4k Chain A (length=394) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCT
QVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAI
TPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGI
PQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGL
MGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQR
PQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKG
ELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGR
RHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
Ligand information
Ligand ID9KE
InChIInChI=1S/C17H21ClN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
InChIKeyUHJVZFXZSLURRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CN2CCN(CC2=O)CCCn3ccnc3)Cl
FormulaC17 H21 Cl N4 O
Name1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
ChEMBLCHEMBL4218919
DrugBank
ZINC
PDB chain5o4k 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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PDB5o4k Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V78 N85 F168 T229 A233 S237 R386
Binding residue
(residue number reindexed from 1)		V76 N83 F166 T227 A231 S235 R384
Annotation score1
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) S168 A231 I234 S235 T236 C343 P344 G345 H352 R384
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:5o4k, PDBe:5o4k, PDBj:5o4k
PDBsum5o4k
PubMed29185746
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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