Structure of PDB 6uvj Chain A Binding Site BS01

Receptor Information
>6uvj Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
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 chain6uvj Chain A Residue 205 [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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PDB6uvj Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L53 N99 I105
Annotation score1
Binding affinityMOAD: Kd=20uM
BindingDB: Kd=20000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6uvj, PDBe:6uvj, PDBj:6uvj
PDBsum6uvj
PubMed31857841
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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