Structure of PDB 6nvu Chain A Binding Site BS01

Receptor Information

>6nvu Chain A (length=277) Species: 562 (Escherichia coli)

KGTDSLKSSIEKYLKDKKAKVGVAVLGIEDNFKLNVNEKHHYPMQSTYKF
HLALAVLDKLDKENISIDKKLFVKKSELLPNTWSPLRDKYPDGNVDLSIS
EILKATVSRSDNNGCDILFRFVGGTNKVHNFISKLGVKNISIKATEEEMH
KAWNVQYTNWTTPDATVQLLKKFYKNEILSKNSYDYLLNTMIETTTGPKR
LKGLLPDGTVVAHKTGSSDTNDKGITAATNDIGIITLPNGKHFAIAVYVS
DSSEKSDVNEKIIAEICKSVWDYLVKD

Ligand information

• Ligand ID: TEM
• InChI: InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+/t7-/m1/s1
• InChIKey: FXITUJNZFYVSNC-RCYFRSRISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C=O)C(CNC=CC=O)O
  CACTVS 3.341: O[C@@H](CN\C=C\C=O)CC=O
  CACTVS 3.341: O[CH](CNC=CC=O)CC=O
  ACDLabs 10.04: O=C\C=C\NCC(O)CC=O
  OpenEye OEToolkits 1.5.0: C(C=O)C(CN\C=C\C=O)O
• Formula: C7 H11 N O3
• Name: N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
• ZINC: ZINC000006292517
• PDB chain: 6nvu Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nvu The crystal structure of ESBL TLA-1 in complex with clavulanic acid reveals a second acylation site.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Q69 S70 E166 H170 Q176 S237 D239
• Binding residue (residue number reindexed from 1): Q45 S46 E146 H150 Q156 S217 D219
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S70 K73 S130 E166 K234 S237
• Catalytic site (residue number reindexed from 1): S46 K49 S110 E146 K214 S217
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

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

External links

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