Structure of PDB 3w6i Chain E Binding Site BS01

Receptor Information
>3w6i Chain E (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPA
TAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHG
SEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEAN
PKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLY
ESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGR
TVRASF
Ligand information
Ligand IDFLB
InChIInChI=1S/C12H12F6O2/c1-2-19-3-4-20-10-6-8(11(13,14)15)5-9(7-10)12(16,17)18/h5-7H,2-4H2,1H3
InChIKeyGWAJLKXPMOKZEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCOCCOc1cc(cc(c1)C(F)(F)F)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(OCCOCC)cc(c1)C(F)(F)F
FormulaC12 H12 F6 O2
Name1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene
ChEMBL
DrugBank
ZINC
PDB chain3w6i Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w6i Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR
Resolution2.693 Å
Binding residue
(original residue number in PDB)		H67 N69 Q92 L198
Binding residue
(residue number reindexed from 1)		H63 N65 Q88 L194
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3w6i, PDBe:3w6i, PDBj:3w6i
PDBsum3w6i
PubMed
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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