Structure of PDB 5tg4 Chain A Binding Site BS01

Receptor Information

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

MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPEWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand information

• Ligand ID: JW1
• InChI: InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
• InChIKey: CWLNHPXWZRALFS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O
  ACDLabs 12.01: c1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
  OpenEye OEToolkits 2.0.6: B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O
• Formula: C11 H16 B N O4
• Name: {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
• ZINC: ZINC000169744157
• PDB chain: 5tg4 Chain A Residue 301

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): S81 K84 W115 S128 V130 L168 W221 M223
• Binding residue (residue number reindexed from 1): S51 K54 W85 S98 V100 L138 W191 M193
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.32,Ki=475uM

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