Structure of PDB 4de3 Chain A Binding Site BS04

Receptor Information

>4de3 Chain A (length=260) Species: 562 (Escherichia coli)

AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAA
AVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQ
YSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPR
DTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTS
WTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLA
SAARIIAEGL

Ligand information

• Ligand ID: DN8
• InChI: InChI=1S/C14H10BrN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
• InChIKey: HXGCQRJRUHDKKD-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3
  CACTVS 3.370: Brc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
  ACDLabs 12.01: Brc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
• Formula: C14 H10 Br N5 O
• Name: 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
• ChEMBL: CHEMBL2031545
• ZINC: ZINC000008708143
• PDB chain: 4de3 Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4de3 Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A Beta-Lactamase
• Resolution: 1.44 Å
• Binding residue (original residue number in PDB): I173 D176
• Binding residue (residue number reindexed from 1): I145 D148
• Annotation score: 1
• Binding affinity: MOAD: Ki=3uM
  PDBbind-CN: -logKd/Ki=5.52,Ki=3.0uM

Enzymatic activity

• Catalytic site (original residue number in PDB): S70 K73 S130 E166 K234 S237
• Catalytic site (residue number reindexed from 1): S42 K45 S102 E138 K206 S209
• 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:4de3, PDBe:4de3, PDBj:4de3
• PDBsum: 4de3
• PubMed: 22296601
• UniProt: Q9L5C8