Structure of PDB 6pq8 Chain A Binding Site BS01

Receptor Information

>6pq8 Chain A (length=276) Species: 562 (Escherichia coli)

KGTDSLKSSIEKYLKDKKAKVGVAVLGIEDNFKLNVNEKHHYPMQGTYKF
HLALAVLDKLDKENISIDKKLFVKKSELLPNTWSPLRDKYPDGNVDLSIS
EILKATVSRSDNNGCDILFRFVGGTNKVHNFISKLGVKNISIKATEEEMH
KAWNVQYTNWTTPDATVQLLKKFYKNEILSKNSYDYLLNTMIETTTGPKR
LKGLLPDGTVVAHKTGSSDTNDKGITAATNDIGIITLPNGKHFAIAVYVS
DSSEKSDVNEKIIAEICKSVWDYLVK

Ligand information

• Ligand ID: ASP
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(C(C(=O)O)N)C(=O)O
  OpenEye OEToolkits 1.7.0: C([C@@H](C(=O)O)N)C(=O)O
  CACTVS 3.370: N[CH](CC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CC(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)CC(N)C(=O)O
• Formula: C4 H7 N O4
• Name: ASPARTIC ACID
• ChEMBL: CHEMBL274323
• DrugBank: DB00128
• ZINC: ZINC000000895032
• PDB chain: 6pq8 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pq8 The crystal structure of ESBL TLA-1 in complex with clavulanic acid reveals a second acylation site.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): L289 K291
• Binding residue (residue number reindexed from 1): L274 K276
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G70 K73 S130 E166 K234 S237
• Catalytic site (residue number reindexed from 1): G46 K49 S110 E146 K214 S217
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0030655 beta-lactam antibiotic catabolic process
• GO:0046677 response to antibiotic

External links

• PDB: RCSB:6pq8, PDBe:6pq8, PDBj:6pq8
• PDBsum: 6pq8
• PubMed: 31780261
• UniProt: Q9X6W1