Structure of PDB 7ndm Chain A Binding Site BS02

Receptor Information
>7ndm Chain A (length=215) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TESLDLEFESAYRGRPPWSIGEPQPELAALIVQGKFRGDVLDVGCGEAAI
SLALAERGHTTVGLDLSPAAVELARHEAAKRGLANASFEVADASSFTGYD
GRFDTIVDSTLFHSMPVESREGYLQSIVRAAAPGASYFVLVFDRAAIPEG
PINAVTEDELRAAVSKYWIIDEIKPARLYARFPAGFAGMPALLDIREEPN
GLQSIGGWLLSAHLG
Ligand information
Ligand IDU8N
InChIInChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,11H,(H,10,12)
InChIKeyKOJRWXLHYKLCFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=CNC2=O)O
CACTVS 3.385OC1=CNC(=O)c2ccccc12
FormulaC9 H7 N O2
Name4-oxidanyl-2~{H}-isoquinolin-1-one
ChEMBL
DrugBank
ZINCZINC000100038324
PDB chain7ndm Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ndm Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		P29 W30 F154 F194
Binding residue
(residue number reindexed from 1)		P17 W18 F142 F182
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.374: 2-heptyl-1-hydroxyquinolin-4(1H)-one methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0001666 response to hypoxia
GO:0009751 response to salicylic acid
GO:0010106 cellular response to iron ion starvation
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ndm, PDBe:7ndm, PDBj:7ndm
PDBsum7ndm
PubMed34506908
UniProtP9WKL5|HTM_MYCTU 2-heptyl-1-hydroxyquinolin-4(1H)-one methyltransferase (Gene Name=htm)

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