Structure of PDB 7bxr Chain A Binding Site BS01

Receptor Information
>7bxr Chain A (length=399) Species: 106590 (Cupriavidus necator) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSNAEAFYASIRTELESIRAAGLFKNERVIATPQGARVRTTDGREVINLC
ANNYLGLSSHPQVIEAAHEALRTHGFGLSSVRFICGTQDLHKTLEARLSA
FLGTEDTILYGSAFDANGGLFETLLGAEDAVISDALNHASIIDGVRLSKA
RRYRYQHNDMDDLRVQLEQARADGARYTLVFSDGVFSMDGTVARLDEMRA
ICDEYGALLGIDECHATGFMGQRGRGTHEARGVFGKIDIITGTLGAALGG
ASGGFTSARKEVVALLRQRSRPYLFSNTVAPAIVGASIAVLDILEASTEL
RDRLEGNTRFFRAGLDRLGFDVKAGDHPIIPIMVYDADKAQQLAQRLLEL
GVYVVGFFYPVVPKGQARIRVQMSALHDEAALQAALDAFGQAGRELGLI
Ligand information
Ligand IDF9X
InChIInChI=1S/C13H21N2O8P/c1-3-10(16)11(13(18)19)15-5-9-8(6-23-24(20,21)22)4-14-7(2)12(9)17/h4,10-11,15-17H,3,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/t10-,11+/m1/s1
InChIKeyBXUMTZWSUSTQMU-MNOVXSKESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H]([C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O
CACTVS 3.385CC[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O
CACTVS 3.385CC[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC13 H21 N2 O8 P
Name(2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7bxr Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bxr Chemoenzymatic synthesis of 3-ethyl-2,5-dimethylpyrazine by L-threonine 3-dehydrogenase and 2-amino-3-ketobutyrate CoA ligase/L-threonine aldolase
Resolution2.55 Å
Binding residue
(original residue number in PDB)		N52 S112 A113 F114 H138 S187 D212 C214 H215 T243 R370
Binding residue
(residue number reindexed from 1)		N52 S112 A113 F114 H138 S187 D212 C214 H215 T243 R370
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.29: glycine C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008890 glycine C-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016874 ligase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006567 threonine catabolic process
GO:0009058 biosynthetic process
GO:0019518 L-threonine catabolic process to glycine
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bxr, PDBe:7bxr, PDBj:7bxr
PDBsum7bxr
PubMed
UniProtQ0K313

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