Structure of PDB 6mxz Chain I Binding Site BS01

Receptor Information
>6mxz Chain I (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSFVGLRVVAKWSSNGYFYSGKITRDVGAGKYKLLFDDGYECDVLGKDIL
LCDPIPLDTEVTALSEDEYFSAGVVKGHRKESGELYYSIEKEGQRKWYKR
MAVILSLEQGNRLREQYGLG
Ligand information
Ligand IDK6S
InChIInChI=1S/C17H28N2O/c1-13(2)14-8-6-9-15(12-14)16(20)18-10-7-11-19-17(3,4)5/h6,8-9,12-13,19H,7,10-11H2,1-5H3,(H,18,20)
InChIKeyCNTJLQUUYDXEFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C
FormulaC17 H28 N2 O
NameN-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
ChEMBLCHEMBL4170666
DrugBank
ZINCZINC000261086029
PDB chain6mxz Chain I 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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PDB6mxz An autoinhibited state of 53BP1 revealed by small molecule antagonists and protein engineering.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W1495 D1521 Y1523 M1584
Binding residue
(residue number reindexed from 1)		W12 D38 Y40 M101
Annotation score1
Binding affinityBindingDB: IC50=14000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6mxz, PDBe:6mxz, PDBj:6mxz
PDBsum6mxz
PubMed37773238
UniProtQ12888|TP53B_HUMAN TP53-binding protein 1 (Gene Name=TP53BP1)

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