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Structure of PDB 6md2 Chain B Binding Site BS02

Receptor Information
>6md2 Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKDKSPFVIYDMNSLMMG
EDKIKFKHITPLKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETP
LLQEIYK
Ligand information
Ligand IDACD
InChIInChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
InChIKeyYZXBAPSDXZZRGB-DOFZRALJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O
ACDLabs 10.04O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
OpenEye OEToolkits 1.5.0CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O
CACTVS 3.341CCCCCC=CCC=CCC=CCC=CCCCC(O)=O
FormulaC20 H32 O2
NameARACHIDONIC ACID
ChEMBLCHEMBL15594
DrugBankDB04557
ZINCZINC000004474696
PDB chain6md2 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6md2 Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K265 I281 G284 C285 F287 R288 E291 I341 S342 E343
Binding residue
(residue number reindexed from 1)		K57 I69 G72 C73 F75 R76 E79 I129 S130 E131
Annotation score4
Binding affinityBindingDB: IC50=1600nM
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:6md2, PDBe:6md2, PDBj:6md2
PDBsum6md2
PubMed30575522
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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