Structure of PDB 6hwz Chain A Binding Site BS02

Receptor Information

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

WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPA
TAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHG
SEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEAN
PKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLY
ESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGR
TVRASF

Ligand information

• Ligand ID: GXE
• InChI: InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: WDODWFPDZYSKIA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: [SeH]c1ccccc1
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)[SeH]
• Formula: C6 H6 Se
• Name: benzeneselenol
• ChEMBL: CHEMBL5186653
• PDB chain: 6hwz Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hwz Selenols: a new class of carbonic anhydrase inhibitors.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): H95 L199 T200
• Binding residue (residue number reindexed from 1): H90 L194 T195
• Annotation score: 1
• Binding affinity: MOAD: Ki=6.7uM
  PDBbind-CN: -logKd/Ki=5.17,Ki=6.7uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H65 H95 H97 E107 H120 T200
• 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:6hwz, PDBe:6hwz, PDBj:6hwz
• PDBsum: 6hwz
• PubMed: 30560259
• UniProt: P00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)