Structure of PDB 5tg6 Chain A Binding Site BS01

Receptor Information

>5tg6 Chain A (length=245) Species: 470 (Acinetobacter baumannii)

MHISSQQHEKAIKSYFDPAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand information

• Ligand ID: J4W
• InChI: InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15)
• InChIKey: PHTYIDJNPFQYPQ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1
  ACDLabs 12.01: O=C(Nc1cc2c(cc1)COB2O)OC(C)(C)C
  OpenEye OEToolkits 2.0.6: B1(c2cc(ccc2CO1)NC(=O)OC(C)(C)C)O
• Formula: C12 H16 B N O4
• Name: tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
• ZINC: ZINC000169746096
• PDB chain: 5tg6 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tg6 Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): S81 W115 S128 V130 L168 W221 M223 G224
• Binding residue (residue number reindexed from 1): S51 W85 S98 V100 L138 W191 M193 G194
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.55,Ki=28.3uM

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

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:5tg6, PDBe:5tg6, PDBj:5tg6
• PDBsum: 5tg6
• PubMed: 27997706
• UniProt: Q8RLA6