Structure of PDB 5tg7 Chain A Binding Site BS01

Receptor Information

>5tg7 Chain A (length=244) Species: 470 (Acinetobacter baumannii)

HISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPAS
TFKMLNALIGLENHKATTNEIFKWDGKKRTYPPWEKDMTLGEAMALSAVP
VYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVN
FADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGW
LTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand information

• Ligand ID: JW3
• InChI: InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)
• InChIKey: BYRIHRGFMYXTLC-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(c1cc(B(O)O)ccc1)NCc2occc2
  CACTVS 3.385: OB(O)c1cccc(c1)C(=O)NCc2occc2
  OpenEye OEToolkits 2.0.6: B(c1cccc(c1)C(=O)NCc2ccco2)(O)O
• Formula: C12 H12 B N O4
• Name: (3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
• ZINC: ZINC000169745654
• PDB chain: 5tg7 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tg7 Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): S81 S128 L168 W221 M223
• Binding residue (residue number reindexed from 1): S50 S97 L137 W190 M192
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.53,Ki=29.8uM

Enzymatic activity

• Catalytic site (original residue number in PDB): S81 K84 S128 Y133 W167 W221
• Catalytic site (residue number reindexed from 1): S50 K53 S97 Y102 W136 W190
• 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:5tg7, PDBe:5tg7, PDBj:5tg7
• PDBsum: 5tg7
• PubMed: 27997706
• UniProt: Q8RLA6