Structure of PDB 1ek1 Chain A Binding Site BS01

Receptor Information
>1ek1 Chain A (length=490) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVAAFDLDGVLALPSIGPTEQLMKGKITFSQWVPLQIFSQAMAARSINRP
MLQAAIALKKKGFTTCIVTNNWLDDGDKRDSLAQMMCELSQHFDFLIESC
QVGMIKPEPQIYNFLLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVH
NTASALRELEKVTGTQFPEAPLPVPCNPNDVSHGYVTVKPGIRLHFVEMG
SGPALCLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIE
EYAMELLCKEMVTFLDKLGIPQAVFIGHDWAGVMVWNMALFYPERVRAVA
SLNTPFMPPDPDVSPMKVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFK
SFFRASDETGFIAVHKATEIGGILVNTPEDPNLSKITTEEEIEFYIQQFK
KTGFRGPLNWYRNTERNWKWSCKGLGRKILVPALMVTAEKDIVLRPEMSK
NMEKWIPFLKRGHIEDCGHWTQIEKPTEVNQILIKWLQTE
Ligand information
Ligand IDCIU
InChIInChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
InChIKeyAQTBUVAFYDVTFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Ic1ccc(NC(=O)NC2CCCCC2)cc1
ACDLabs 10.04O=C(NC1CCCCC1)Nc2ccc(I)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)NC2CCCCC2)I
FormulaC13 H17 I N2 O
NameN-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
ChEMBLCHEMBL1231797
DrugBankDB02029
ZINCZINC000001003537
PDB chain1ek1 Chain A Residue 1100 [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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PDB1ek1 Binding of alkylurea inhibitors to epoxide hydrolase implicates active site tyrosines in substrate activation.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F265 D333 W334 Y381 Q382 F406 Y465
Binding residue
(residue number reindexed from 1)		F211 D279 W280 Y327 Q328 F352 Y411
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,Ki=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) F265 D333 W334 N357 I376 Y381 Y465 D495 H523
Catalytic site (residue number reindexed from 1) F211 D279 W280 N303 I322 Y327 Y411 D441 H469
Enzyme Commision number 3.1.3.76: lipid-phosphate phosphatase.
3.3.2.10: soluble epoxide hydrolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004301 epoxide hydrolase activity
GO:0015643 toxic substance binding
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0033885 10-hydroxy-9-(phosphonooxy)octadecanoate phosphatase activity
GO:0042577 lipid phosphatase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0052642 lysophosphatidic acid phosphatase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0009056 catabolic process
GO:0009636 response to toxic substance
GO:0010628 positive regulation of gene expression
GO:0016311 dephosphorylation
GO:0042632 cholesterol homeostasis
GO:0046272 stilbene catabolic process
GO:0046839 phospholipid dephosphorylation
GO:0090181 regulation of cholesterol metabolic process
GO:0097176 epoxide metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005777 peroxisome
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ek1, PDBe:1ek1, PDBj:1ek1
PDBsum1ek1
PubMed10747889
UniProtP34914|HYES_MOUSE Bifunctional epoxide hydrolase 2 (Gene Name=Ephx2)

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