Structure of PDB 5tg4 Chain A Binding Site BS03

Receptor Information

>5tg4 Chain A (length=245) Species: 470 (Acinetobacter baumannii)

MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPEWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand information

• Ligand ID: 3GR
• InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
• InChIKey: MNQZXJOMYWMBOU-VKHMYHEASA-N
• SMILES:
  CACTVS 3.385: OC[C@@H](O)C=O
  ACDLabs 12.01: C(O)C(O)C=O
  OpenEye OEToolkits 2.0.7: C(C(C=O)O)O
  OpenEye OEToolkits 2.0.7: C([C@H](C=O)O)O
  CACTVS 3.385: OC[CH](O)C=O
• Formula: C3 H6 O3
• Name: D-Glyceraldehyde;
  GLYCERALDEHYDE;
  (2R)-2,3-DIHYDROXYPROPANAL
• DrugBank: DB02536
• ZINC: ZINC000000895313
• PDB chain: 5tg4 Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tg4 Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
• Resolution: 1.44 Å
• Binding residue (original residue number in PDB): Q178 N181
• Binding residue (residue number reindexed from 1): Q148 N151
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S81 K84 S128 Y133 W167 W221
• Catalytic site (residue number reindexed from 1): S51 K54 S98 Y103 W137 W191
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0071555 cell wall organization

External links

• PDB: RCSB:5tg4, PDBe:5tg4, PDBj:5tg4
• PDBsum: 5tg4
• PubMed: 27997706
• UniProt: Q8RLA6