Structure of PDB 6r78 Chain A Binding Site BS02

Receptor Information

>6r78 Chain A (length=218) Species: 573 (Klebsiella pneumoniae)

LPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTA
TDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTN
ELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKI
LFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDA
SLMKRTWEQALKGLKESK

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 6r78 Chain A Residue 408

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6r78 Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase.
• Resolution: 2.21 Å
• Binding residue (original residue number in PDB): D81 C158 H197
• Binding residue (residue number reindexed from 1): D78 C155 H194
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H77 H79 D81 H139 C158 K161 N167 H197
• Catalytic site (residue number reindexed from 1): H74 H76 D78 H136 C155 K158 N164 H194
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0046677 response to antibiotic

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:6r78, PDBe:6r78, PDBj:6r78
• PDBsum: 6r78
• PubMed: 32205343
• UniProt: G8B4G1