Structure of PDB 7vrq Chain A Binding Site BS01

Receptor Information
>7vrq Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMQDPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDII
KHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYEYNPPDHDVVAMAR
KLQDVFEFRYAKMP
Ligand information
Ligand ID37T
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)NC(=O)N2C
CACTVS 3.341Cn1cnc2N(C)C(=O)NC(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2)C)C
FormulaC7 H8 N4 O2
NameTHEOBROMINE;
3,7-DIMETHYLXANTHINE;
3,7-DIMETHYLPURINE-2,6-DIONE
ChEMBLCHEMBL1114
DrugBankDB01412
ZINCZINC000000002151
PDB chain7vrq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vrq Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		P371 V376 N429
Binding residue
(residue number reindexed from 1)		P31 V36 N89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7vrq, PDBe:7vrq, PDBj:7vrq
PDBsum7vrq
PubMed37432115
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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