Structure of PDB 7a7g Chain B Binding Site BS01

Receptor Information
>7a7g Chain B (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQI
PALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQ
AVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKAP
VFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLF
VNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKS
LGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMD
KPTEVNQILIKWLDSDAR
Ligand information
Ligand IDTK9
InChIInChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyVPAHYLNIDWFBPW-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
CACTVS 3.385CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
OpenEye OEToolkits 2.0.7CCC(Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
FormulaC21 H22 F3 N O4
Name(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
ChEMBLCHEMBL5077503
DrugBank
ZINCZINC000575440733
PDB chain7a7g Chain B 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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PDB7a7g Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F267 D335 W336 M339 Y383 M419 Y466 V498 H524
Binding residue
(residue number reindexed from 1)		F39 D107 W108 M111 Y154 M190 Y237 V269 H295
Annotation score1
Binding affinityBindingDB: IC50=330nM
Enzymatic activity
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:7a7g, PDBe:7a7g, PDBj:7a7g
PDBsum7a7g
PubMed33620196
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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