Structure of PDB 1gwx Chain A Binding Site BS01

Receptor Information
>1gwx Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLW
QAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSF
SSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSL
RKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRV
EAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRI
KKTETETSLHPLLQEIYKDM
Ligand information
Ligand ID433
InChIInChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyYMWJDWJXIXITMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)CCCN(CCc2c(cccc2Cl)F)C(=O)Nc3cccc(c3Cl)Cl
CACTVS 3.341CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3Cl)cc1)C(O)=O
ACDLabs 10.04Clc3c(NC(=O)N(CCc1c(F)cccc1Cl)CCCc2ccc(OC(C(=O)O)(C)C)cc2)cccc3Cl
FormulaC28 H28 Cl3 F N2 O4
Name2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROPIONIC ACID;
GW2433
ChEMBLCHEMBL435278
DrugBank
ZINCZINC000003870758
PDB chain1gwx 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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PDB1gwx Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V281 R284 C285 Q286 T289 T292 H323 I326 M329 L330 V341 V348 L353 I364 H449 Y473
Binding residue
(residue number reindexed from 1)		V75 R78 C79 Q80 T83 T86 H117 I120 M123 L124 V135 V142 L147 I158 H243 Y267
Annotation score1
Binding affinityBindingDB: EC50=190nM
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:1gwx, PDBe:1gwx, PDBj:1gwx
PDBsum1gwx
PubMed10198642
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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