Structure of PDB 2znq Chain B Binding Site BS02

Receptor Information
>2znq Chain B (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAE
KGLVWLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQV
TLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIE
PKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILR
ALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSL
HPLLQEIYKD
Ligand information
Ligand ID401
InChIInChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyBDLLIPYDNFENMY-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
ACDLabs 10.04FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CC
OpenEye OEToolkits 1.5.0CCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
CACTVS 3.341CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
FormulaC21 H21 F4 N O4
Name(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid;
(S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]-4-methoxybenzyl} butyric acid
ChEMBLCHEMBL202609
DrugBankDB07070
ZINCZINC000028569243
PDB chain2znq Chain B Residue 923 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2znq Adaptability and selectivity of human peroxisome proliferator-activated receptor (PPAR) pan agonists revealed from crystal structures
Resolution2.65 Å
Binding residue
(original residue number in PDB)		R284 C285 T288 T289 H323 F327 V341 V348 K367 H449 M453 L469 Y473
Binding residue
(residue number reindexed from 1)		R69 C70 T73 T74 H108 F112 V126 V133 K152 H234 M238 L254 Y258
Annotation score1
Binding affinityBindingDB: EC50=12nM
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:2znq, PDBe:2znq, PDBj:2znq
PDBsum2znq
PubMed19622862
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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