Structure of PDB 5ll7 Chain A Binding Site BS01

Receptor Information

>5ll7 Chain A (length=264) Species: 562 (Escherichia coli)

TNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFL
AAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAA
VQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGD
ARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVP
ADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEA
VIAAAARLALEGLG

Ligand information

• Ligand ID: 6YV
• InChI: InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
• InChIKey: OPFDGNUJQALQFL-AATRIKPKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: B(c1ccccc1C=CC(=O)O)(O)O
  OpenEye OEToolkits 2.0.5: B(c1ccccc1/C=C/C(=O)O)(O)O
  CACTVS 3.385: OB(O)c1ccccc1C=CC(O)=O
  CACTVS 3.385: OB(O)c1ccccc1\C=C\C(O)=O
• Formula: C9 H9 B O4
• Name: (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• ZINC: ZINC000169747029
• PDB chain: 5ll7 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ll7 Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): C69 S70 W105 S130 E166 N170 T235 T237
• Binding residue (residue number reindexed from 1): C43 S44 W79 S104 E140 N144 T209 T211
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.61,Ki=2.43uM

Enzymatic activity

• Catalytic site (original residue number in PDB): S70 K73 S130 E166 K234 T237
• Catalytic site (residue number reindexed from 1): S44 K47 S104 E140 K208 T211
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0030655 beta-lactam antibiotic catabolic process
• GO:0046677 response to antibiotic

External links

• PDB: RCSB:5ll7, PDBe:5ll7, PDBj:5ll7
• PDBsum: 5ll7
• PubMed: 29356380
• UniProt: A0A0H4IUK8