Structure of PDB 3oz0 Chain A Binding Site BS01

Receptor Information
>3oz0 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKAFSKHIYNAYLKNFNMTKKKARSILTAPFVIHDIETLWQAEKGLVWKQ
LVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVT
LLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEP
KFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRA
LEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLH
PLLQEIYKDM
Ligand information
Ligand ID3OZ
InChIInChI=1S/C25H22Cl2N2O4/c1-15-10-16(6-9-22(15)33-14-23(30)31)12-29-13-17-4-2-3-5-19(17)24(29)25(32)28-21-8-7-18(26)11-20(21)27/h2-11,24H,12-14H2,1H3,(H,28,32)(H,30,31)/t24-/m0/s1
InChIKeyMRCUMHGGUAFXSG-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OCC(=O)O)CN2Cc3ccccc3C2C(=O)Nc4ccc(cc4Cl)Cl
CACTVS 3.370Cc1cc(CN2Cc3ccccc3[CH]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OCC(=O)O)C[N@@]2Cc3ccccc3[C@H]2C(=O)Nc4ccc(cc4Cl)Cl
ACDLabs 12.01Clc1ccc(c(Cl)c1)NC(=O)C3c2ccccc2CN3Cc4ccc(OCC(=O)O)c(c4)C
CACTVS 3.370Cc1cc(CN2Cc3ccccc3[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O
FormulaC25 H22 Cl2 N2 O4
Name[4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
ChEMBL
DrugBank
ZINCZINC000064479696
PDB chain3oz0 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oz0 Discovery of isoindoline and tetrahydroisoquinoline derivatives as potent, selective PPARδ agonists
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F282 R284 C285 T288 T289 H323 L330 V334 V341 L353 K367 H449 M453 L469 Y473
Binding residue
(residue number reindexed from 1)		F66 R68 C69 T72 T73 H107 L114 V118 V125 L137 K151 H233 M237 L253 Y257
Annotation score1
Binding affinityBindingDB: EC50=25nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oz0, PDBe:3oz0, PDBj:3oz0
PDBsum3oz0
PubMed21094606
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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