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BioLiP

Structure of PDB 6s6k Chain A Binding Site BS01

Receptor Information
>6s6k 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 IDKXK
InChIInChI=1S/C24H31N3O5S/c1-16-22-18(9-5-6-10-20(22)28)23(25-16)24(29)26-19-15-17(11-12-21(19)32-2)33(30,31)27-13-7-3-4-8-14-27/h11-12,15,25H,3-10,13-14H2,1-2H3,(H,26,29)
InChIKeyDDRHNLQKGDBMGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCCC4
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCCC4)CCCCC2=O
FormulaC24 H31 N3 O5 S
Name~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
ChEMBLCHEMBL4778822
DrugBank
ZINC
PDB chain6s6k Chain A Residue 401 [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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PDB6s6k 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 Y139 N140
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 Y98 N99
Annotation score1
Binding affinityMOAD: Kd=0.18uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6s6k, PDBe:6s6k, PDBj:6s6k
PDBsum6s6k
PubMed33275431
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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