Structure of PDB 6kb7 Chain A Binding Site BS01

Receptor Information
>6kb7 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKSLAKRIYEAYLKNFNMNKVKARVILSGNNPPFVIHDMETLCMAEKTL
VAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLND
QVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDI
MEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGI
VHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDA
ALHPLLQEIYRDMY
Ligand information
Ligand IDWY1
InChIInChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySZRPDCCEHVWOJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl
CACTVS 3.385Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
ACDLabs 12.01O=C(O)CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C
FormulaC14 H14 Cl N3 O2 S
Name2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
ChEMBLCHEMBL295416
DrugBank
ZINCZINC000000001963
PDB chain6kb7 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kb7 PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		C276 T279 S280 Y314 L321 M355 K358 H440 Y464
Binding residue
(residue number reindexed from 1)		C72 T75 S76 Y110 L117 M151 K154 H236 Y260
Annotation score1
Binding affinityBindingDB: EC50=1600nM,Kd=0.360000nM,IC50=10110nM
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:6kb7, PDBe:6kb7, PDBj:6kb7
PDBsum6kb7
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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