Structure of PDB 6hgw Chain A Binding Site BS01

Receptor Information
>6hgw Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQI
PALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQ
AVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKAN
PVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGL
FVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACK
SLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQM
DKPTEVNQILIKWLDSDAR
Ligand information
Ligand IDG3W
InChIInChI=1S/C21H20FNO/c22-19-10-6-17(7-11-19)14-15-23-16-18-8-12-21(13-9-18)24-20-4-2-1-3-5-20/h1-13,23H,14-16H2
InChIKeyBPPBYUPUAFZCNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)CNCCc3ccc(cc3)F
FormulaC21 H20 F N O
Name2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
ChEMBLCHEMBL4463223
DrugBank
ZINC
PDB chain6hgw Chain A Residue 601 [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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PDB6hgw Soluble epoxide hydrolase in complex with 2-(4-fluorophenyl)-N-(4-phenoxybenzyl)ethanamine
Resolution2.407 Å
Binding residue
(original residue number in PDB)		D335 W336 I375 F381 Y383 Q384 M419 Y466 W525
Binding residue
(residue number reindexed from 1)		D107 W108 I147 F153 Y155 Q156 M191 Y238 W297
Annotation score1
Binding affinityBindingDB: IC50=3600nM
Enzymatic activity
Catalytic site (original residue number in PDB) F267 D335 W336 D496 H524
Catalytic site (residue number reindexed from 1) F39 D107 W108 D268 H296
Enzyme Commision number 3.1.3.76: lipid-phosphate phosphatase.
3.3.2.10: soluble epoxide hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:6hgw, PDBe:6hgw, PDBj:6hgw
PDBsum6hgw
PubMed
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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