Structure of PDB 4s2k Chain C Binding Site BS01

Receptor Information

>4s2k Chain C (length=245) Species: 573 (Klebsiella pneumoniae)

VAKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPAS
TFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVV
PVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQI
SFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIG
WWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Ligand information

• Ligand ID: NXL
• InChI: InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1
• InChIKey: WJDGWXPPFHLLNL-RITPCOANSA-N
• SMILES:
  ACDLabs 12.01: O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O
  OpenEye OEToolkits 1.7.6: C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N
  CACTVS 3.385: NC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
  OpenEye OEToolkits 1.7.6: C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N
  CACTVS 3.385: NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
• Formula: C7 H13 N3 O6 S
• Name: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide;
  avibactam, bound form;
  NXL104, bound form
• ZINC: ZINC000098209247
• PDB chain: 4s2k Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4s2k Molecular Mechanism of Avibactam-Mediated beta-Lactamase Inhibition.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): S70 W105 S118 T209 G210 Y211 R250
• Binding residue (residue number reindexed from 1): S50 W85 S98 T189 G190 Y191 R230
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S70 K73 S118 Y123 W157 Y211
• Catalytic site (residue number reindexed from 1): S50 K53 S98 Y103 W137 Y191
• 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:4s2k, PDBe:4s2k, PDBj:4s2k
• PDBsum: 4s2k
• PubMed: 27622530
• UniProt: Q6XEC0