Structure of PDB 6kb2 Chain A Binding Site BS02

Receptor Information
>6kb2 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAE
KTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLD
LNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPF
CDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQ
EGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTE
SDAALHPLLQEIYRDMY
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 chain6kb2 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kb2 PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L247 E251 V255 L258 I263 K266 R271 I272 H274 C275 C278
Binding residue
(residue number reindexed from 1)		L46 E50 V54 L57 I62 K65 R70 I71 H73 C74 C77
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:6kb2, PDBe:6kb2, PDBj:6kb2
PDBsum6kb2
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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