Structure of PDB 7q2c Chain A Binding Site BS01

Receptor Information
>7q2c Chain A (length=285) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFEDIQAHYDVSDDFFALFQDPTRTYSCAYFEPPELTLEEAQYAKVDLNL
DKLDLKPGMTLLDIGCGWGTTMRRAVERFDVNVIGLTLSKNQHARCEQVL
ASIDTNRSRQVLLQGWEDFAEPVDRIVSIEAFEHFGHENYDDFFKRCFNI
MPADGRMTVQSSVSYHPYEMAARGKKLSFETARFIKFIVTEIFPGGRLPS
TEMMVEHGEKAGFTVPEPLSLRPHYIKTLRIWGDTLQSNKDKAIEVTSEE
VYNRYMKYLRGCEHYFTDEMLDCSLVTYLKPGAAA
Ligand information
Ligand ID3AV
InChIInChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChIKeyFXFYOPQLGGEACP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)C=CC(=O)O2
CACTVS 3.385Cc1ccc2OC(=O)C=Cc2c1
ACDLabs 12.01O=C2Oc1ccc(cc1C=C2)C
FormulaC10 H8 O2
Name6-methyl-2H-chromen-2-one
ChEMBLCHEMBL443436
DrugBank
ZINCZINC000000057740
PDB chain7q2c Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q2c Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E149 H150 S178 I204 F209 L214
Binding residue
(residue number reindexed from 1)		E133 H134 S162 I188 F193 L198
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7q2c, PDBe:7q2c, PDBj:7q2c
PDBsum7q2c
PubMed34959681
UniProtQ79FX8|MMAA4_MYCTU Hydroxymycolate synthase MmaA4 (Gene Name=mmaA4)

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