Structure of PDB 7vro Chain A Binding Site BS01

Receptor Information
>7vro Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDM
GTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIF
LQKVASMPQ
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 chain7vro Chain A Residue 201 [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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PDB7vro 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.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		P98 L108 N156 I162
Binding residue
(residue number reindexed from 1)		P25 L35 N83 I89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7vro, PDBe:7vro, PDBj:7vro
PDBsum7vro
PubMed37432115
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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