Structure of PDB 3ant Chain B Binding Site BS01

Receptor Information
>3ant Chain B (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPAL
AQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVF
IGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVF
DYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVN
SPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLG
RKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKP
TEVNQILIKWLDSD
Ligand information
Ligand IDS82
InChIInChI=1S/C20H26N4O2/c1-13(2)18-22-19(26-23-18)15-8-10-24(11-9-15)20(25)21-17-12-16(17)14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyWYQYSMZPAAVISB-SJORKVTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)c1nc(on1)C2CCN(CC2)C(=O)NC3CC3c4ccccc4
CACTVS 3.370CC(C)c1noc(n1)[CH]2CCN(CC2)C(=O)N[CH]3C[CH]3c4ccccc4
CACTVS 3.370CC(C)c1noc(n1)[C@H]2CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4
ACDLabs 12.01O=C(NC2CC2c1ccccc1)N4CCC(c3nc(no3)C(C)C)CC4
OpenEye OEToolkits 1.7.0CC(C)c1nc(on1)C2CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4
FormulaC20 H26 N4 O2
Name4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
ChEMBLCHEMBL1615216
DrugBank
ZINCZINC000064746663
PDB chain3ant Chain B Residue 602 [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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PDB3ant A practical use of ligand efficiency indices out of the fragment-based approach: ligand efficiency-guided lead identification of soluble epoxide hydrolase inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F267 D335 W336 T360 Y383 L408 Y466 L499 H524
Binding residue
(residue number reindexed from 1)		F36 D104 W105 T129 Y152 L177 Y235 L268 H293
Annotation score1
Binding affinityMOAD: ic50=8.5nM
BindingDB: IC50=6.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) F267 H334 D335 W336 N359 N378 Y383 Y466 D496 H524
Catalytic site (residue number reindexed from 1) F36 H103 D104 W105 N128 N147 Y152 Y235 D265 H293
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:3ant, PDBe:3ant, PDBj:3ant
PDBsum3ant
PubMed21192659
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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