Structure of PDB 8iry Chain A Binding Site BS02

Receptor Information
>8iry Chain A (length=379) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMVMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHE
AEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSS
WPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSA
HPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNV
GADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEK
LELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGW
RVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEM
RTPVLRISPHVDVTVDELEQFAAALREAP
Ligand information
Ligand IDPYR
InChIInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKeyLCTONWCANYUPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C
FormulaC3 H4 O3
NamePYRUVIC ACID
ChEMBLCHEMBL1162144
DrugBankDB00119
ZINCZINC000001532517
PDB chain8iry 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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PDB8iry Structure of mycobacterial ergothioneine-biosynthesis C-S lyase EgtE.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		G22 A23 K203 R337 R348
Binding residue
(residue number reindexed from 1)		G30 A31 K211 R345 R356
Annotation score5
Enzymatic activity
Enzyme Commision number 4.4.-.-
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016846 carbon-sulfur lyase activity
GO:1990411 hercynylcysteine sulfoxide lyase activity (ergothioneine-forming)
Biological Process
GO:0052699 ergothioneine biosynthetic process
GO:0052704 ergothioneine biosynthesis from histidine via gamma-glutamyl-hercynylcysteine sulfoxide

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Molecular Function
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Biological Process
External links
PDB RCSB:8iry, PDBe:8iry, PDBj:8iry
PDBsum8iry
PubMed38072054
UniProtA0R5M7|EGTE_MYCS2 Probable hercynylcysteine sulfoxide lyase (Gene Name=egtE)

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