Structure of PDB 7vro Chain C Binding Site BS01

Receptor Information
>7vro Chain C (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGT
IKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQ
KVASMPQ
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 C 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 V103 L108 N156 I162
Binding residue
(residue number reindexed from 1)		P23 V28 L33 N81 I87
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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