Structure of PDB 6ggf Chain A Binding Site BS02

Receptor Information
>6ggf Chain A (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQL
WVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLI
RVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGG
MNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
Ligand information
Ligand IDEXQ
InChIInChI=1S/C21H22N2S/c1-4-23-19-8-5-15(12-22-3)10-18(19)17-7-6-16(11-20(17)23)21-9-14(2)13-24-21/h5-11,13,22H,4,12H2,1-3H3/p+1
InChIKeyJGJSOWKZKLYSTB-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4scc(C)c4
OpenEye OEToolkits 2.0.6CCn1c2ccc(cc2c3c1cc(cc3)c4cc(cs4)C)C[NH2+]C
FormulaC21 H23 N2 S
Name[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain6ggf Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ggf A structure-guided molecular chaperone approach for restoring the transcriptional activity of the p53 cancer mutant Y220C.
Resolution1.32 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 C220 E221 P222 P223 D228
Binding residue
(residue number reindexed from 1)		L50 V52 T55 C125 E126 P127 P128 D133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.39,Kd=4.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006915 apoptotic process
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:6ggf, PDBe:6ggf, PDBj:6ggf
PDBsum6ggf
PubMed31633398
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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