Structure of PDB 6hgv Chain A Binding Site BS02

Receptor Information
>6hgv 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 IDG3Q
InChIInChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyMXFWWQICDIZSOA-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)NC[C@@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1
OpenEye OEToolkits 2.0.6CC(C)(C)NC[C@H](COc1ccc(cc1)NC(=O)NC2CCCCC2)O
CACTVS 3.385CC(C)(C)NC[CH](O)COc1ccc(NC(=O)NC2CCCCC2)cc1
OpenEye OEToolkits 2.0.6CC(C)(C)NCC(COc1ccc(cc1)NC(=O)NC2CCCCC2)O
FormulaC20 H33 N3 O3
NameR-Talinolol;
Talinolol
ChEMBL
DrugBank
ZINCZINC000001846283
PDB chain6hgv 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

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PDB6hgv Computer-Aided Selective Optimization of Side Activities of Talinolol.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D335 W336 M339 F381 Y383 Q384 M419 Y466 M469 H524
Binding residue
(residue number reindexed from 1)		D107 W108 M111 F153 Y155 Q156 M191 Y238 M241 H296
Annotation score1
Binding affinityMOAD: ic50=2.8uM
PDBbind-CN: -logKd/Ki=5.55,IC50=2.8uM
BindingDB: IC50=2800nM
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:6hgv, PDBe:6hgv, PDBj:6hgv
PDBsum6hgv
PubMed31223445
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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