Structure of PDB 7cxy Chain B Binding Site BS01

Receptor Information

>7cxy Chain B (length=207) Species: 330879 (Aspergillus fumigatus Af293)

KQSHERIFENNRAWVATKMKDDPAFFEKLSAGQTPEYLYIGCSDSRVPAN
EIMGLEAGEVFVHRNIANLVPNTDLNVMSVINYAVRHLQVKHIVVCGHYH
CGGVKAALTPSDLGLLNPWLRNVRDVYRLHEQELDGIQDATARARRLVEL
NVIESCRNVIKTAAVQQSFHERQFPVVHGWIFDVETGLLRDLEIDFEETL
RDIKKIY

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: 7cxy Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7cxy Structural insights into novel mechanisms of inhibition of the major beta-carbonic anhydrase CafB from the pathogenic fungus Aspergillus fumigatus.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): C57 D59 H113 C116
• Binding residue (residue number reindexed from 1): C42 D44 H98 C101
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0015976 carbon utilization
• GO:0034599 cellular response to oxidative stress
• GO:0071244 cellular response to carbon dioxide

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:7cxy, PDBe:7cxy, PDBj:7cxy
• PDBsum: 7cxy
• PubMed: 33545350
• UniProt: A4DA32