Structure of PDB 7qb1 Chain BBB Binding Site BS01

Receptor Information
>7qb1 Chain BBB (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDH
PLLQEIYKDL
Ligand information
Ligand ID9WQ
InChIInChI=1S/C22H14Cl2N2O4/c23-18-9-6-13(10-19(18)24)12-26-21(27)17-11-15(30-14-4-2-1-3-5-14)7-8-16(17)20(25-26)22(28)29/h1-11H,12H2,(H,28,29)
InChIKeyIQKNCBUBONVBNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(Oc4ccccc4)ccc13
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc3c(c2)C(=O)N(N=C3C(=O)O)Cc4ccc(c(c4)Cl)Cl
FormulaC22 H14 Cl2 N2 O4
Name3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
ChEMBLCHEMBL5070753
DrugBank
ZINC
PDB chain7qb1 Chain BBB Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qb1 Discovery by Virtual Screening of an Inhibitor of CDK5-Mediated PPAR gamma Phosphorylation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L255 F264 H266 R280 I281 G284 C285 R288 L330 I341 S342 M348
Binding residue
(residue number reindexed from 1)		L49 F58 H60 R67 I68 G71 C72 R75 L117 I128 S129 M135
Annotation score1
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:7qb1, PDBe:7qb1, PDBj:7qb1
PDBsum7qb1
PubMed35450368
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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