Structure of PDB 6j2k Chain A Binding Site BS01

Receptor Information

>6j2k Chain A (length=260) Species: 562 (Escherichia coli)

ADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFPMCSTSKVMAA
AAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAAL
QYTDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP
RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPA
SWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDVL
ASAAKIVTDG

Ligand information

• Ligand ID: ISS
• InChI: InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+
• InChIKey: WWFGWBHKRFILGQ-HNQUOIGGSA-N
• SMILES:
  ACDLabs 10.04: O=C(CN/C=C/C=O)CCO
  OpenEye OEToolkits 1.5.0: C(CO)C(=O)CN\C=C\C=O
  CACTVS 3.341: OCCC(=O)CNC=CC=O
  OpenEye OEToolkits 1.5.0: C(CO)C(=O)CNC=CC=O
  CACTVS 3.341: OCCC(=O)CN/C=C/C=O
• Formula: C7 H11 N O3
• Name: (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
• ZINC: ZINC000005828738
• PDB chain: 6j2k Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6j2k Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
• Resolution: 1.44 Å
• Binding residue (original residue number in PDB): S70 Y105 T130 N132 G236 S237
• Binding residue (residue number reindexed from 1): S43 Y78 T103 N105 G209 S210
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S70 K73 T130 E166 K234 S237
• Catalytic site (residue number reindexed from 1): S43 K46 T103 E139 K207 S210
• 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:6j2k, PDBe:6j2k, PDBj:6j2k
• PDBsum: 6j2k
• PubMed: 31709791
• UniProt: C8CP57