Structure of PDB 8wkr Chain A Binding Site BS01

Receptor Information
>8wkr Chain A (length=404) Species: 644042 (Lactiplantibacillus plantarum JDM1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPENYHFETLQVHAGQTVDETGARAVPIYQTTSYVFKRLTNPTTDVVDKR
VAALEHGTAGVTLATGSAAITAAILNIAQQGDEIVAANTLYGGTYDLFSV
TLKKLGITTHFVDPDEPANFETAINDHTKALYVESIGNPGINLVDFEAIG
KIAHDHGIIFIVDNTFGTPYLVRPLEHGADVVVHSATFIGGHGTTMGGVI
VEGGQFDWRASGKYPDFTTPDPQYNGLVFADLGGAAFTTKVRAETLRDTG
ATISPFNSFLLLQGLESLSLRVERHVTNTRKIVAFLKAHPKVAWINYPEL
EDSPYHDLATKYFPNGVGSIFTLGLTGGEAAGKALIEHLQLFSLLANVAD
AKSLIIHPASTTHAQLNEQELLAAGVTPDLIRISVGVENADDLIADLDQA
LAQV
Ligand information
Ligand IDLLP
InChIInChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
InChIKeyYQSOQJORMNSDJL-QFULYMJESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[CH](N)C(O)=O)c1O
ACDLabs 12.01n1c(C)c(O)c(\C=N\CCCCC(N)C(=O)O)c(c1)COP(=O)(O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCCC(C(=O)O)N)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCC(C(=O)O)N)O
FormulaC14 H22 N3 O7 P
Name(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid;
N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE
ChEMBL
DrugBankDB04083
ZINCZINC000034150380
PDB chain8wkr Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8wkr Allosteric regulation of an acidophilic O-acetylhomoserine sulfhydrylase from Lactobacillus plantarum
Resolution2.05 Å
Binding residue
(original residue number in PDB)		T88 G89 S90 Y114 D186 T188 S208 A209 T210 F212 I213 G215 V372 A373
Binding residue
(residue number reindexed from 1)		T65 G66 S67 Y91 D163 T165 S185 A186 T187 F188 I189 G191 V348 A349
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003961 O-acetylhomoserine aminocarboxypropyltransferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0018826 methionine gamma-lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0019346 transsulfuration
GO:0071266 'de novo' L-methionine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8wkr, PDBe:8wkr, PDBj:8wkr
PDBsum8wkr
PubMed38568076
UniProtA0A0G9F7S9

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