Structure of PDB 4ago Chain B Binding Site BS01

Receptor Information
>4ago Chain B (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPV
QLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQH
LIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCM
GGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENL
Ligand information
Ligand IDP74
InChIInChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30)
InChIKeyFCYRMDPXMJYHRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C
ACDLabs 12.01O=C(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2
FormulaC24 H36 I N3 O3
NameTERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE
ChEMBL
DrugBank
ZINCZINC000098209293
PDB chain4ago Chain B Residue 1290 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ago Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		L145 V147 D148 T150 P151 P153 C220 E221 P222 P223 T230
Binding residue
(residue number reindexed from 1)		L52 V54 D55 T57 P58 P60 C127 E128 P129 P130 T137
Annotation score1
Binding affinityMOAD: Kd=15.5uM
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:4ago, PDBe:4ago, PDBj:4ago
PDBsum4ago
PubMed22439615
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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