Structure of PDB 7sew Chain A Binding Site BS01

Receptor Information
>7sew Chain A (length=321) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVSVANHLGEDAGHLALRRDVYSGLQKTPKSLPPKWFYDTVGSELFDQI
TRLPEYYPTRAEAEILRARSAEVASACRADTLVELGSGTSEKTRMLLDAL
RHRGSLRRFVPFDVDASVLSATATAIQREYSGVEINAVCGDFEEHLTEIP
RGGRRLFVFLGSTIGNLTPGPRAQFLTALAGVMRPGDSLLLGTDLVKDAA
RLVRAYDDPGGVTAQFNRNVLAVINRELEADFDVDAFQHVARWNSAEERI
EMWLRADGRQRVRVGALDLTVDFDAGEEMLTEVSCKFRPQAVGAELAAAG
LHRIRWWTDEAGDFGLSLAAK
Ligand information
Ligand IDPDO
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CO)CO
ACDLabs 11.02
CACTVS 3.352		OCCCO
FormulaC3 H8 O2
Name1,3-PROPANDIOL
ChEMBLCHEMBL379652
DrugBankDB02774
ZINCZINC000001529437
PDB chain7sew 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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PDB7sew Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		F142 E143 E144 L146 T147
Binding residue
(residue number reindexed from 1)		F142 E143 E144 L146 T147
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.44: L-histidine N(alpha)-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008276 protein methyltransferase activity
GO:0052706 L-histidine N(alpha)-methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0052699 ergothioneine biosynthetic process
GO:0052704 ergothioneine biosynthesis from histidine via gamma-glutamyl-hercynylcysteine sulfoxide
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7sew, PDBe:7sew, PDBj:7sew
PDBsum7sew
PubMed34782676
UniProtP9WN47|EGTD_MYCTU Histidine N-alpha-methyltransferase (Gene Name=egtD)

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