Structure of PDB 7vrm Chain A Binding Site BS01

Receptor Information
>7vrm 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
KHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMAR
KLQDVFEFRYAKMP
Ligand information
Ligand IDTEP
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c([nH]cn2)C(=O)N(C1=O)C
CACTVS 3.341CN1C(=O)N(C)c2nc[nH]c2C1=O
ACDLabs 10.04O=C2N(c1ncnc1C(=O)N2C)C
FormulaC7 H8 N4 O2
NameTHEOPHYLLINE
ChEMBLCHEMBL190
DrugBankDB00277
ZINCZINC000018043251
PDB chain7vrm Chain A Residue 501 [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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PDB7vrm 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.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		P371 N429
Binding residue
(residue number reindexed from 1)		P31 N89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7vrm, PDBe:7vrm, PDBj:7vrm
PDBsum7vrm
PubMed37432115
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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