Structure of PDB 5tg5 Chain A Binding Site BS02

Receptor Information

>5tg5 Chain A (length=245) Species: 470 (Acinetobacter baumannii)

MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand information

• Ligand ID: JW8
• InChI: InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2
• InChIKey: IOGLONDWRZETTA-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O
  CACTVS 3.385: OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
  ACDLabs 12.01: c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O
• Formula: C9 H12 B N O4 S
• Name: {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
• ZINC: ZINC000169745098
• PDB chain: 5tg5 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tg5 Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): Y112 L127 W221 G258 R261
• Binding residue (residue number reindexed from 1): Y82 L97 W191 G228 R231
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.01,Ki=97.3uM

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:5tg5, PDBe:5tg5, PDBj:5tg5
• PDBsum: 5tg5
• PubMed: 27997706
• UniProt: Q8RLA6