Structure of PDB 6mxx Chain J Binding Site BS01

Receptor Information
>6mxx Chain J (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNSFVGLRVVAKWSSNGYFYSGKITRDVGAGKYKLLFDDGYECDVLGKDI
LLCDPIPLDTEVTALSEDEYFSAGVVKGHRKESGELYYSIEKEGQRKWYK
RMAVILSLEQGNRLREQYGL
Ligand information
Ligand IDK6P
InChIInChI=1S/C14H21IN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
InChIKeyYKQSWTFGSUNNEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)NCCCNC(=O)c1cccc(c1)I
CACTVS 3.385CC(C)(C)NCCCNC(=O)c1cccc(I)c1
ACDLabs 12.01N(C(c1cc(ccc1)I)=O)CCCNC(C)(C)C
FormulaC14 H21 I N2 O
NameN-[3-(tert-butylamino)propyl]-3-iodobenzamide
ChEMBLCHEMBL4160535
DrugBank
ZINCZINC000007596115
PDB chain6mxx Chain J Residue 1701 [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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PDB6mxx An autoinhibited state of 53BP1 revealed by small molecule antagonists and protein engineering.
Resolution2.298 Å
Binding residue
(original residue number in PDB)		W1495 D1521 M1584
Binding residue
(residue number reindexed from 1)		W13 D39 M102
Annotation score1
Binding affinityBindingDB: IC50=1.3e+4nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6mxx, PDBe:6mxx, PDBj:6mxx
PDBsum6mxx
PubMed37773238
UniProtQ12888|TP53B_HUMAN TP53-binding protein 1 (Gene Name=TP53BP1)

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