Structure of PDB 6hgx Chain A Binding Site BS02

Receptor Information
>6hgx Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQI
PALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQ
AVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKAN
PVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGL
FVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACK
SLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQM
DKPTEVNQILIKWLDSDAR
Ligand information
Ligand IDG3T
InChIInChI=1S/C22H35N3O3/c1-22(2,3)25-13-14-27-20(15-25)16-28-19-11-9-18(10-12-19)24-21(26)23-17-7-5-4-6-8-17/h9-12,17,20H,4-8,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyPSVUAGRHPQWOOO-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCCCC3
CACTVS 3.385CC(C)(C)N1CCO[CH](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
CACTVS 3.385CC(C)(C)N1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
OpenEye OEToolkits 2.0.6CC(C)(C)N1CCOC(C1)COc2ccc(cc2)NC(=O)NC3CCCCC3
FormulaC22 H35 N3 O3
Name1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea
ChEMBL
DrugBank
ZINC
PDB chain6hgx Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hgx Computer-Aided Selective Optimization of Side Activities of Talinolol.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		D335 W336 M339 I375 Y383 Q384 M419 Y466 M469
Binding residue
(residue number reindexed from 1)		D107 W108 M111 I147 Y155 Q156 M191 Y238 M241
Annotation score1
Binding affinityMOAD: ic50=0.077uM
PDBbind-CN: -logKd/Ki=7.11,IC50=0.077uM
BindingDB: IC50=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) F267 D335 W336 D496 H524
Catalytic site (residue number reindexed from 1) F39 D107 W108 D268 H296
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:6hgx, PDBe:6hgx, PDBj:6hgx
PDBsum6hgx
PubMed31223445
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

[Back to BioLiP]