Structure of PDB 7f5c Chain A Binding Site BS01

Receptor Information
>7f5c Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDL
ATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFF
VQKLKGFK
Ligand information
Ligand IDEUU
InChIInChI=1S/C21H29N5O2S/c1-5-10-22-20-15-18(23-21(24-20)29(4,27)28)16-7-8-19-17(14-16)9-13-26(19)12-6-11-25(2)3/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,22,23,24)
InChIKeyZDOGUAMAYSSYLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCNc1cc(nc(n1)S(=O)(=O)C)c2ccc3c(c2)ccn3CCCN(C)C
CACTVS 3.385CCCNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3n(CCCN(C)C)ccc3c2
FormulaC21 H29 N5 O2 S
Name6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine
ChEMBLCHEMBL4860578
DrugBank
ZINC
PDB chain7f5c Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f5c Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
Resolution1.65004 Å
Binding residue
(original residue number in PDB)		W91 P92 D101 C144 N148 F154
Binding residue
(residue number reindexed from 1)		W26 P27 D36 C79 N83 F89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006357 regulation of transcription by RNA polymerase II
Cellular Component
GO:0016589 NURF complex

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Biological Process
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Cellular Component
External links
PDB RCSB:7f5c, PDBe:7f5c, PDBj:7f5c
PDBsum7f5c
PubMed
UniProtJ3QQQ8

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