Structure of PDB 8irk Chain D Binding Site BS01

Receptor Information
>8irk Chain D (length=372) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYV
AAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTL
ACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVH
LTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYS
SSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHN
AAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVD
QPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRI
SPHVDVTVDELEQFAAALREAP
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain8irk Chain D Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8irk Structure of Mycobacterial ergothioneine-biosynthesis C-S lyase EgtE
Resolution2.35 Å
Binding residue
(original residue number in PDB)		G81 S82 N83 Y106 S155 D180 A182 S200 R202 K203
Binding residue
(residue number reindexed from 1)		G82 S83 N84 Y107 S156 D181 A183 S201 R203 K204
Annotation score1
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:8irk, PDBe:8irk, PDBj:8irk
PDBsum8irk
PubMed38072054
UniProtA0R5M7|EGTE_MYCS2 Probable hercynylcysteine sulfoxide lyase (Gene Name=egtE)

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