Structure of PDB 5gwa Chain A Binding Site BS02

Receptor Information

>5gwa Chain A (length=275) Species: 615 (Serratia marcescens)

GTDSLKNSIEKYLKDKKAKVGVAVLGIEDNFKLNVNEKHHYPMQSTYKFH
LALAVLDKLDKENISVDKKLFVKKSDLQPNTWSPLKDKYPNGNLELSFSE
IIKSTVSHSDNNGCDILFRFVGGTNKVHNFISKLGVKNISIKATEEEMHK
AWNVQYTNWTTPDATVQLLKKFYKNEILSKNSYDFLLNTMIETTTGPKRL
KGLLPDGTVVAHKTGSSDTNNKGITAATNDIGIITLPNGKHFAIAVYVSD
SSEKSDVNEKIIAEICKSVWDYLVK

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 5gwa Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gwa Structural Insights into the TLA-3 Extended-Spectrum beta-Lactamase and Its Inhibition by Avibactam and OP0595.
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): T246 H252
• Binding residue (residue number reindexed from 1): T235 H241
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S56 K59 S120 E156 K224 S227
• Catalytic site (residue number reindexed from 1): S45 K48 S109 E145 K213 S216
• 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:5gwa, PDBe:5gwa, PDBj:5gwa
• PDBsum: 5gwa
• PubMed: 28739781
• UniProt: A0A0B6VPP7