Structure of PDB 7bxq Chain B Binding Site BS01

Receptor Information
>7bxq Chain B (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)		V81 F275 S276 N277
Binding residue
(residue number reindexed from 1)		V81 F275 S276 N277
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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