Structure of PDB 7a8y Chain BBB Binding Site BS02

Receptor Information
>7a8y Chain BBB (length=94) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SCAIDQDFLDAAGILENEAIDIWNVTNGKRFSTYAIAAERGSRIISVNGA
AAHCASVGDIVIIASFVTMPDEEARTWRPNVAYFEGDNEMKRTA
Ligand information
Ligand IDPYR
InChIInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKeyLCTONWCANYUPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C
FormulaC3 H4 O3
NamePYRUVIC ACID
ChEMBLCHEMBL1162144
DrugBankDB00119
ZINCZINC000001532517
PDB chain7a8y Chain BBB Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a8y Structure and diffusive dynamics of aspartate alpha-decarboxylase (ADC) liganded with D-serine in aqueous solution.
Resolution1.75 Å
Binding residue
(original residue number in PDB)
S25 C26 T57 Y58 N72
Binding residue
(residue number reindexed from 1)
S1 C2 T33 Y34 N48
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.11: aspartate 1-decarboxylase.
Gene Ontology
Molecular Function
GO:0004068 aspartate 1-decarboxylase activity
Biological Process
GO:0006523 alanine biosynthetic process

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Molecular Function

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Biological Process
External links
PDB RCSB:7a8y, PDBe:7a8y, PDBj:7a8y
PDBsum7a8y
PubMed35980136
UniProtA0A4Y8GT61

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