Structure of PDB 7coi Chain B Binding Site BS01

Receptor Information

>7coi Chain B (length=208) Species: 330879 (Aspergillus fumigatus Af293)

DKFSAALAKNKEWAAKCSQEHPELLPTLAVGQHPEILWIGCSDSRCPETT
ILGLLPGDVFTHRNIANVIHPADLSSGAVIEFAVRHLRVKHVVICGHTKC
GGVAAALGNKGLGILDPWLIPLRQLREQHLAELQSLSRDEAVVRLAELNV
KEGLKALTQKSVVLEAMQERGLQVHGLIYDVGSGFLRQLDAAEPEEALKA
RLTSFKTD

Ligand information

• Ligand ID: ACT
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
• InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
• SMILES:
  ACDLabs 10.04: [O-]C(=O)C
  OpenEye OEToolkits 1.5.0: CC(=O)[O-]
  CACTVS 3.341: CC([O-])=O
• Formula: C2 H3 O2
• Name: ACETATE ION
• DrugBank: DB14511
• PDB chain: 7coi Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7coi Crystal Structure of beta-Carbonic Anhydrase CafA from the Fungal Pathogen Aspergillus fumigatus .
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): C119 D121 H175 C178 G179
• Binding residue (residue number reindexed from 1): C41 D43 H97 C100 G101
• 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:7coi, PDBe:7coi, PDBj:7coi
• PDBsum: 7coi
• PubMed: 32975213
• UniProt: Q4WQ18