Structure of PDB 6si3 Chain B Binding Site BS02

Receptor Information
>6si3 Chain B (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPV
QLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQH
LIRVEGNLRAEYLDDRNTFRHSVVVPSEPPEVGSDCTTIHYNYMCYSSCM
GGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
Ligand information
Ligand IDLEB
InChIInChI=1S/C16H14BrF3N2/c1-21-8-10-2-5-14-13(6-10)12-4-3-11(17)7-15(12)22(14)9-16(18,19)20/h2-7,21H,8-9H2,1H3
InChIKeyCSLYGNIMFCLAJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)c3ccc(cc3n2CC(F)(F)F)Br
FormulaC16 H14 Br F3 N2
Name1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
ChEMBL
DrugBank
ZINC
PDB chain6si3 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6si3 Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 P151 S220 E221 P222 P223 D228 T230
Binding residue
(residue number reindexed from 1)		L52 V54 T57 P58 S127 E128 P129 P130 D135 T137
Annotation score1
Binding affinityMOAD: Kd=4uM
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:6si3, PDBe:6si3, PDBj:6si3
PDBsum6si3
PubMed31990523
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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