Structure of PDB 6swm Chain A Binding Site BS01

Receptor Information

>6swm Chain A (length=256) Species: 9606 (Homo sapiens)

WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPA
TAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHG
SEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEAN
PKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLY
ESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGR
TVRASF

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: 6swm Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6swm Selenols: a new class of carbonic anhydrase inhibitors.
• Resolution: 2.77 Å
• Binding residue (original residue number in PDB): H94 H96 H119
• Binding residue (residue number reindexed from 1): H90 H92 H115
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H64 H94 H96 E106 H119 T199
• Catalytic site (residue number reindexed from 1): H60 H90 H92 E102 H115 T195
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.
  4.2.1.69: cyanamide hydratase.

Gene Ontology

Molecular Function

• GO:0004064 arylesterase activity
• GO:0004089 carbonate dehydratase activity
• GO:0005515 protein binding
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0016836 hydro-lyase activity
• GO:0018820 cyanamide hydratase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006730 one-carbon metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:6swm, PDBe:6swm, PDBj:6swm
• PDBsum: 6swm
• PubMed: 30560259
• UniProt: P00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)