Structure of PDB 6si0 Chain A Binding Site BS02

Receptor Information
>6si0 Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQ
LWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHL
IRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMG
GMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
Ligand information
Ligand IDLEK
InChIInChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyBYZRRANZUUJGLQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC
FormulaC19 H19 N3 S
Name1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
ChEMBL
DrugBank
ZINC
PDB chain6si0 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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PDB6si0 Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 P151 C220 E221 P222 P223 D228 T230
Binding residue
(residue number reindexed from 1)		L51 V53 T56 P57 C126 E127 P128 P129 D134 T136
Annotation score1
Binding affinityMOAD: Kd=5.3uM
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:6si0, PDBe:6si0, PDBj:6si0
PDBsum6si0
PubMed31990523
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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