Structure of PDB 1k6s Chain A Binding Site BS03

Receptor Information

>1k6s Chain A (length=244) Species: 287 (Pseudomonas aeruginosa)

SITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFK
IPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVF
QQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFL
ESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVA
WWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGII

Ligand information

• Ligand ID: IAP
• InChI: InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
• InChIKey: LMHXPDZPXBIIEX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: B(c1cccc(c1)NC(=O)CI)(O)O
  ACDLabs 10.04: ICC(=O)Nc1cc(B(O)O)ccc1
  CACTVS 3.341: OB(O)c1cccc(NC(=O)CI)c1
• Formula: C8 H9 B I N O3
• Name: 4-IODO-ACETAMIDO PHENYLBORONIC ACID
• DrugBank: DB02122
• PDB chain: 1k6s Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1k6s CRYSTAL STRUCTURE OF CLASS D BETA-LACTAMASE OXA-10 IN COMPLEX WITH DIFFERENT SUBSTRATES AND ONE INHIBITOR.
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): S67 K70 M99 W102 S115 V117 G207 F208
• Binding residue (residue number reindexed from 1): S47 K50 M79 W82 S95 V97 G187 F188
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S67 K70 S115 F120 W154 F208
• Catalytic site (residue number reindexed from 1): S47 K50 S95 F100 W134 F188
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding
• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:1k6s, PDBe:1k6s, PDBj:1k6s
• PDBsum: 1k6s
• UniProt: P14489|BLO10_PSEAI Beta-lactamase OXA-10 (Gene Name=bla)