Structure of PDB 6rwj Chain A Binding Site BS01

Receptor Information
>6rwj 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 IDKLK
InChIInChI=1S/C12H16N2O2/c1-7-10-8(5-3-4-6-9(10)15)11(14-7)12(16)13-2/h14H,3-6H2,1-2H3,(H,13,16)
InChIKeyPZYBAQLWKWXUON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)C(=O)NC)CCCCC2=O
CACTVS 3.385CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12
FormulaC12 H16 N2 O2
Name~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
ChEMBLCHEMBL4783790
DrugBank
ZINC
PDB chain6rwj 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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PDB6rwj 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)		P82 V87 N140 I146
Binding residue
(residue number reindexed from 1)		P41 V46 N99 I105
Annotation score1
Binding affinityMOAD: Kd=6.41uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6rwj, PDBe:6rwj, PDBj:6rwj
PDBsum6rwj
PubMed33275431
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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