Structure of PDB 7etc Chain B Binding Site BS02

Receptor Information
>7etc Chain B (length=253) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNTVNYFKQKLKTEQQIGMWVGLADGYCAEIAANVGYDWLLIDGEHAPN
DVRSILAQLQSIAAYPSQAVVRPVSGDVPLIKQLLDIGAQTLLIPMVESA
EQAELMVKATRYPPEGIRGVGAALARASRWNNISDYLQTADEQICLLVQV
ESKKGLDNLDEILNVDGVDGIFIGPADLSAALGYRGNPGHEFVQNIIVQT
IQKIRAAGKAAGILSADEKLAKQYLELGTEFVAVGVDTSLLMKSMKQLLS
KFK
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 chain7etc Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7etc Catalytic and structural insights into a stereospecific and thermostable Class II aldolase HpaI from Acinetobacter baumannii.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R72 E151 G174 P175 A176 D177
Binding residue
(residue number reindexed from 1)		R72 E151 G174 P175 A176 D177
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.2.52: 4-hydroxy-2-oxoheptanedioate aldolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0010124 phenylacetate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7etc, PDBe:7etc, PDBj:7etc
PDBsum7etc
PubMed34624314
UniProtA0A8I1ZEE8

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