Structure of PDB 7q2d Chain A Binding Site BS01

Receptor Information
>7q2d Chain A (length=286) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFEDIQAHYDVSDDFFALFQDPTRTYSCAYFEPPELTLEEAQYAKVDLN
LDKLDLKPGMTLLDIGCGWGTTMRRAVERFDVNVIGLTLSKNQHARCEQV
LASIDTNRSRQVLLQGWEDFAEPVDRIVSIEAFEHFGHENYDDFFKRCFN
IMPADGRMTVQSSVSYHPYEMAARGKKLSFETARFIKFIVTEIFPGGRLP
STEMMVEHGEKAGFTVPEPLSLRPHYIKTLRIWGDTLQSNKDKAIEVTSE
EVYNRYMKYLRGCEHYFTDEMLDCSLVTYLKPGAAA
Ligand information
Ligand IDZZT
InChIInChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3
InChIKeyWXWCDTXEKCVRRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(C)cc1N
ACDLabs 10.04O(c1ccc(cc1N)C)C
OpenEye OEToolkits 1.6.1Cc1ccc(c(c1)N)OC
FormulaC8 H11 N O
Name2-METHOXY-5-METHYLANILINE
ChEMBLCHEMBL398755
DrugBank
ZINCZINC000000157578
PDB chain7q2d Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q2d Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		E146 F148 F151 G152 S177 F209 L214
Binding residue
(residue number reindexed from 1)		E131 F133 F136 G137 S162 F194 L199
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:7q2d, PDBe:7q2d, PDBj:7q2d
PDBsum7q2d
PubMed34959681
UniProtQ79FX8|MMAA4_MYCTU Hydroxymycolate synthase MmaA4 (Gene Name=mmaA4)

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