Structure of PDB 7qb1 Chain AAA Binding Site BS01

Receptor Information
>7qb1 Chain AAA (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSL
HPLLQEIYKDL
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 AAA Residue 501 [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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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 G284 C285 R288 I341 S342
Binding residue
(residue number reindexed from 1)		L51 G69 C70 R73 I126 S127
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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