Structure of PDB 6sb8 Chain A Binding Site BS01

Receptor Information
>6sb8 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 IDL45
InChIInChI=1S/C21H27N3O5S/c1-4-24(5-2)30(28,29)14-10-11-17(25)16(12-14)23-21(27)20-15-8-6-7-9-18(26)19(15)13(3)22-20/h10-12,22,25H,4-9H2,1-3H3,(H,23,27)
InChIKeyRFIBRDFTONIULJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c3c(c([nH]2)C)C(=O)CCCC3)O
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)c1
FormulaC21 H27 N3 O5 S
Name~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
ChEMBLCHEMBL4747940
DrugBank
ZINC
PDB chain6sb8 Chain A 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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PDB6sb8 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
Resolution1.5 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=0.07uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6sb8, PDBe:6sb8, PDBj:6sb8
PDBsum6sb8
PubMed33275431
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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