Structure of PDB 3q31 Chain A Binding Site BS01

Receptor Information

>3q31 Chain A (length=236) Species: 5062 (Aspergillus oryzae)

NKFNYTGLGGPLNWYGLDEANEACAKGKHQSPIVIDSAAIDYAASGSLKL
DLPLADGSKLENLGFGLQVTLTNGSLTANSKTYTLAQFHFHTPSEHHVNE
EHFPMEVHFVFQTAAKETAVVGFFFQLSEVGDSVPLFDSVFAPIDNIPDA
GTSTTTGQLDFGGLLDHFNRHGVYQYTGSLTTPPCTEEVMWNLSTEPLPL
TVQGYNKVKKIIKYNARYTQNALGQDNLLEVAAQKL

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: 3q31 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q31 Structure of fungal alpha Carbonic Anhydrase from Aspergillus oryzae
• Resolution: 2.703 Å
• Binding residue (original residue number in PDB): H123 H125 H142
• Binding residue (residue number reindexed from 1): H89 H91 H108
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F99 H123 H125 E129 H142 T215
• Catalytic site (residue number reindexed from 1): F65 H89 H91 E95 H108 T181
• 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:0016836 hydro-lyase activity
• GO:0042802 identical protein binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006730 one-carbon metabolic process
• GO:0008150 biological_process

Cellular Component

• GO:0005575 cellular_component

External links

• PDB: RCSB:3q31, PDBe:3q31, PDBj:3q31
• PDBsum: 3q31
• UniProt: Q2TWF5