Structure of PDB 8hfn Chain A Binding Site BS03

Receptor Information
>8hfn Chain A (length=413) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYD
ATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGID
WRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAA
YIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSD
QLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGG
SDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVL
VSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATAL
PEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRL
VATTVDALLGVDL
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain8hfn Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hfn Structural Basis of Cysteine Ligase MshC Inhibition by Cysteinyl-Sulfonamides.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		E351 H392
Binding residue
(residue number reindexed from 1)		E352 H393
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.1.13: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase.
Gene Ontology
Molecular Function
GO:0004817 cysteine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016874 ligase activity
GO:0035446 cysteine-glucosaminylinositol ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006423 cysteinyl-tRNA aminoacylation
GO:0010125 mycothiol biosynthetic 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:8hfn, PDBe:8hfn, PDBj:8hfn
PDBsum8hfn
PubMed36499418
UniProtA0QZY0|MSHC_MYCS2 L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (Gene Name=mshC)

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