Structure of PDB 6xj3 Chain C Binding Site BS01

Receptor Information

>6xj3 Chain C (length=241) Species: 1276653 (Klebsiella pneumoniae 700603)

GTLERSDWRKFFSEFQAKGTIVVADERQADRAMLVFDPVRSKKRYSPAST
FKIPHTLFALDAGAVRDEFQIFRWDGVNRGFAGHNQDQDLRSAMRNSTVW
VYELFAKEIGDDKARRYLKKIDYGNADPSTSNDYWIEGSLAISAQEQIAF
LRKLYRNELPFRVEHQRLVKDLMIVEAGRNWILRAKTGWEGRMGWWVGWV
EWPTGSVFFALNIDTPNRMDDLFKREAIVRAILRSIEALPP

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: 6xj3 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xj3 Class D beta-lactamase from Klebsiella quasipneumoniae
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): S72 S120 T211 G212 W213 R249
• Binding residue (residue number reindexed from 1): S49 S97 T187 G188 W189 R225
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S72 K75 S120 Y125 W159 W213
• Catalytic site (residue number reindexed from 1): S49 K52 S97 Y102 W135 W189
• 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:6xj3, PDBe:6xj3, PDBj:6xj3
• PDBsum: 6xj3
• UniProt: Q4LAV3