Structure of PDB 7bxq Chain A Binding Site BS01

Receptor Information
>7bxq 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 ID2BK
InChIInChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10-/m0/s1
InChIKeyIZWQBQLGLAKRMN-XVKPBYJWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]([C@H](C)O)C(=O)O)O
ACDLabs 12.01O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
CACTVS 3.385C[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC12 H19 N2 O8 P
NameN-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-allothreonine
ChEMBL
DrugBank
ZINCZINC000002047762
PDB chain7bxq 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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PDB7bxq Chemoenzymatic synthesis of 3-ethyl-2,5-dimethylpyrazine by L-threonine 3-dehydrogenase and 2-amino-3-ketobutyrate CoA ligase/L-threonine aldolase
Resolution2.49 Å
Binding residue
(original residue number in PDB)		N52 A113 F114 H138 S187 D212 C214 H215 T243 R370
Binding residue
(residue number reindexed from 1)		N52 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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Cellular Component
External links
PDB RCSB:7bxq, PDBe:7bxq, PDBj:7bxq
PDBsum7bxq
PubMed
UniProtQ0K313

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