Structure of PDB 6uwx Chain A Binding Site BS01

Receptor Information
>6uwx 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 IDQKD
InChIInChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1
InChIKeyNSCONUJRWPNDSH-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)N1CCS[CH](CC1)c2sccc2
CACTVS 3.385CCOC(=O)N1CCS[C@@H](CC1)c2sccc2
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCC(SCC1)c2cccs2
ACDLabs 12.01C2N(C(OCC)=O)CCC(c1sccc1)SC2
OpenEye OEToolkits 2.0.7CCOC(=O)N1CC[C@H](SCC1)c2cccs2
FormulaC12 H17 N O2 S2
Nameethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
ChEMBL
DrugBank
ZINCZINC000219491952
PDB chain6uwx Chain A Residue 202 [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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PDB6uwx Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Resolution1.307 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L94 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L53 Y98 N99 I105
Annotation score1
Binding affinityMOAD: Kd=290uM
BindingDB: Kd=290000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6uwx, PDBe:6uwx, PDBj:6uwx
PDBsum6uwx
PubMed31857841
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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