Structure of PDB 4c4z Chain B Binding Site BS01

Receptor Information
>4c4z 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]
TSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIP
ALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQA
VFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANP
VFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLF
VNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKS
LGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMD
KPTEVNQILIKWLDSDAR
Ligand information
Ligand IDW9L
InChIInChI=1S/C13H14N2O/c1-2-14-13(16)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H2,14,15,16)
InChIKeySMNYGFHWZXVHCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)Nc1cccc2c1cccc2
CACTVS 3.385CCNC(=O)Nc1cccc2ccccc12
ACDLabs 12.01O=C(NCC)Nc2cccc1ccccc12
FormulaC13 H14 N2 O
Name1-ethyl-3-naphthalen-1-ylurea
ChEMBL
DrugBank
ZINCZINC000000395065
PDB chain4c4z Chain B Residue 1548 [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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PDB4c4z A Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles.
Resolution2.06 Å
Binding residue
(original residue number in PDB)
F267 D335 Y383 Y466 V498 H524
Binding residue
(residue number reindexed from 1)
F38 D106 Y154 Y237 V269 H295
Annotation score1
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) F38 H105 D106 W107 N130 N149 Y154 Y237 D267 H295
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:4c4z, PDBe:4c4z, PDBj:4c4z
PDBsum4c4z
PubMed25877959
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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