Structure of PDB 7p4k Chain B Binding Site BS01

Receptor Information
>7p4k Chain B (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQI
PALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQ
AVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLEDYQLY
FQEPGVAEAELEQNLSRTFKSLFRASDESVLSGLFVNSPEEPSLSRMVTE
EEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAE
KDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDS
DAR
Ligand information
Ligand ID5IV
InChIInChI=1S/C27H23F4N3O3S/c28-21-3-1-2-17(12-21)16-34-11-10-18-13-19(5-9-25(18)34)26(35)32-15-20-4-6-22(14-24(20)27(29,30)31)33-38(36,37)23-7-8-23/h1-6,9-14,23,33H,7-8,15-16H2,(H,32,35)
InChIKeyNONHTXRHOREFAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)C5CC5)cc4C(F)(F)F)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)C(=O)NCc4ccc(cc4C(F)(F)F)NS(=O)(=O)C5CC5
FormulaC27 H23 F4 N3 O3 S
Name~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
ChEMBLCHEMBL5084336
DrugBank
ZINC
PDB chain7p4k Chain B Residue 601 [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]
PDB7p4k Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F267 D335 W336 M339 P361 Y383 Q384 Y466 V498 M503 H524 W525
Binding residue
(residue number reindexed from 1)		F39 D107 W108 M111 P133 Y147 Q148 Y222 V254 M259 H280 W281
Annotation score1
Enzymatic activity
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:7p4k, PDBe:7p4k, PDBj:7p4k
PDBsum7p4k
PubMed34818007
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

[Back to BioLiP]