Structure of PDB 7etd Chain C Binding Site BS01

Receptor Information

>7etd Chain C (length=253) Species: 470 (Acinetobacter baumannii)

MVNTVNYFKQKLKTEQQIGMWVGLADGYCAEIAANVGYDWLLIDGEHAPN
DVRSILAQLQSIAAYPSQAVVRPVSGDVPLIKQLLDIGAQTLLIPMVESA
EQAELMVKATRYPPEGIRGVGAALARASRWNNISDYLQTADEQICLLVQV
ESKKGLDNLDEILNVDGVDGIFIGPADLSAALGYRGNPGHEFVQNIIVQT
IQKIRAAGKAAGILSADEKLAKQYLELGTEFVAVGVDTSLLMKSMKQLLS
KFK

Ligand information

• Ligand ID: KDG
• InChI: InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1
• InChIKey: WPAMZTWLKIDIOP-WVZVXSGGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O
  CACTVS 3.341: OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O
  ACDLabs 10.04: O=C(C(=O)O)CC(O)C(O)CO
  CACTVS 3.341: OC[CH](O)[CH](O)CC(=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(CO)O)O)C(=O)C(=O)O
• Formula: C6 H10 O6
• Name: 2-KETO-3-DEOXYGLUCONATE
• ZINC: ZINC000001532568
• PDB chain: 7etd Chain C Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7etd Catalytic and structural insights into a stereospecific and thermostable Class II aldolase HpaI from Acinetobacter baumannii.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R72 Q149 E151 G174 P175 A176 D177 L214
• Binding residue (residue number reindexed from 1): R72 Q149 E151 G174 P175 A176 D177 L214
• Annotation score: 2

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

External links

• PDB: RCSB:7etd, PDBe:7etd, PDBj:7etd
• PDBsum: 7etd
• PubMed: 34624314
• UniProt: A0A8I1ZEE8