Structure of PDB 4rg2 Chain A Binding Site BS01

Receptor Information
>4rg2 Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVGLRVVAKWSSNGYFYSGKITRDVGAGKYKLLFDDGYECDVLGKDILL
CDPIPLDTEVTALSEDEYFSAGVVKGHRKESGELYYSIEKEGQRKWYKRM
AVILSLEQGNRLREQYGLG
Ligand information
Ligand ID3OO
InChIInChI=1S/C14H21BrN2O/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)
InChIKeyXUFUVCIZFNREBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)NCCCNC(=O)c1cccc(c1)Br
CACTVS 3.385CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
FormulaC14 H21 Br N2 O
Name3-bromo-N-[3-(tert-butylamino)propyl]benzamide
ChEMBLCHEMBL4172977
DrugBank
ZINCZINC000212414581
PDB chain4rg2 Chain A 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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PDB4rg2 Identification of a fragment-like small molecule ligand for the methyl-lysine binding protein, 53BP1.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F1519 D1521 M1584
Binding residue
(residue number reindexed from 1)		F35 D37 M100
Annotation score1
Binding affinityBindingDB: IC50=2.9e+4nM,Kd=2.2e+4nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4rg2, PDBe:4rg2, PDBj:4rg2
PDBsum4rg2
PubMed25590533
UniProtQ12888|TP53B_HUMAN TP53-binding protein 1 (Gene Name=TP53BP1)

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