Structure of PDB 4jnc Chain A Binding Site BS01

Receptor Information
>4jnc Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGY
RVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDW
GGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLY
FQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEP
SLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILI
PALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQ
ILIKWLDSDARN
Ligand information
Ligand ID1LF
InChIInChI=1S/C19H23F3N6O/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)
InChIKeyBUWQYHYHSQTERY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccccc1CNC(=O)C3CCN(c2nc(nc(n2)C)NC)CC3
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC
FormulaC19 H23 F3 N6 O
Name1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
ChEMBLCHEMBL2392714
DrugBank
ZINCZINC000095921167
PDB chain4jnc 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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PDB4jnc Discovery of 1-(1,3,5-triazin-2-yl)piperidine-4-carboxamides as inhibitors of soluble epoxide hydrolase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		F267 D335 W336 M339 P361 F381 Y383 M419 Y466 V498 L499 H524
Binding residue
(residue number reindexed from 1)		F31 D99 W100 M103 P125 F145 Y147 M183 Y230 V262 L263 H288
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=100nM
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) F31 H98 D99 W100 N123 N142 Y147 Y230 D260 H288
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:4jnc, PDBe:4jnc, PDBj:4jnc
PDBsum4jnc
PubMed23664879
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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