Structure of PDB 6sah Chain A Binding Site BS01

Receptor Information
>6sah 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 IDL2W
InChIInChI=1S/C23H29N3O5S/c1-15-21-17(8-4-5-9-19(21)27)22(24-15)23(28)25-18-14-16(10-11-20(18)31-2)32(29,30)26-12-6-3-7-13-26/h10-11,14,24H,3-9,12-13H2,1-2H3,(H,25,28)
InChIKeyGACUWBJOGWUMHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCC4
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCC4)CCCCC2=O
FormulaC23 H29 N3 O5 S
Name~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
ChEMBLCHEMBL4787841
DrugBank
ZINC
PDB chain6sah 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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PDB6sah 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=0.26uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6sah, PDBe:6sah, PDBj:6sah
PDBsum6sah
PubMed33275431
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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