Structure of PDB 3w6h Chain A Binding Site BS04

Receptor Information
>3w6h Chain A (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 chain3w6h Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3w6h Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR
Resolution2.964 Å
Binding residue
(original residue number in PDB)		L131 A132
Binding residue
(residue number reindexed from 1)		L127 A128
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3w6h, PDBe:3w6h, PDBj:3w6h
PDBsum3w6h
PubMed
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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