Structure of PDB 7uu0 Chain A Binding Site BS01

Receptor Information
>7uu0 Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIK
HPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARK
LQDVFEFRYAKMP
Ligand information
Ligand IDQJ1
InChIInChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3/t10-/m0/s1
InChIKeyGTUMUZDXWXZZSA-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)N1CCC(SCC1)c2cccs2
ACDLabs 12.01c1(sccc1)C2CCN(C(OC)=O)CCS2
OpenEye OEToolkits 2.0.7COC(=O)N1CC[C@H](SCC1)c2cccs2
CACTVS 3.385COC(=O)N1CCS[CH](CC1)c2sccc2
CACTVS 3.385COC(=O)N1CCS[C@@H](CC1)c2sccc2
FormulaC11 H15 N O2 S2
Namemethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain7uu0 Chain A Residue 502 [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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PDB7uu0 Crystal structure of the BRD2-BD2 in complex with a ligand
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F372 L383 N429 H433 V435
Binding residue
(residue number reindexed from 1)		F31 L42 N88 H92 V94
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7uu0, PDBe:7uu0, PDBj:7uu0
PDBsum7uu0
PubMed
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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