Structure of PDB 7eth Chain A Binding Site BS03

Receptor Information
>7eth Chain A (length=251) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTVNYFKQKLKTEQQIGMWVGLADGYCAEIAANVGYDWLLIDGEHAPNDV
RSILAQLQSIAAYPSQAVVRPVSGDVPLIKQLLDIGAQTLLIPMVESAEQ
AELMVKATRYPPEGIRGVGAALARASRWNNISDYLQTADEQICLLVQVES
KKGLDNLDEILNVDGVDGIFIGPADLSAALGYRGNPGHEFVQNIIVQTIQ
KIRAAGKAAGILSADEKLAKQYLELGTEFVAVGVDTSLLMKSMKQLLSKF
K
Ligand information
Ligand IDCBG
InChIInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChIKeyNBBJYMSMWIIQGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCC=O
ACDLabs 10.04O=CCC
FormulaC3 H6 O
NamePROPANAL
ChEMBLCHEMBL275626
DrugBank
ZINCZINC000000895256
PDB chain7eth Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7eth Catalytic and structural insights into a stereospecific and thermostable Class II aldolase HpaI from Acinetobacter baumannii.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W21 R72
Binding residue
(residue number reindexed from 1)		W19 R70
Annotation score1
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:7eth, PDBe:7eth, PDBj:7eth
PDBsum7eth
PubMed34624314
UniProtA0A8I1ZEE8

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