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Receptor Information

>7dn4 Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIK
EPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEV
LESFFVQKLKGFKASRSH

Ligand ID

JC3

InChI

InChI=1S/C20H26N4O/c1-23-12-15(14-7-4-3-5-8-14)11-16(13-23)21-20-22-18-10-6-9-17(18)19(25)24(20)2/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1

InChIKey

PUACXQJMNIDQMB-JKSUJKDBSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C
OpenEye OEToolkits 2.0.7	CN1C[C@H](C[C@H](C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4
OpenEye OEToolkits 2.0.7	CN1CC(CC(C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4
CACTVS 3.385	CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C

Formula

C20 H26 N4 O

Name

3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

PDB chain

7dn4 Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7dn4 Discovery of selective BPTF bromodomain inhibitors by screening and structure-based optimization.
Resolution	2.841 Å
Binding residue (original residue number in PDB)	W2824 P2825 F2826 A2835 Y2880 N2881 F2887
Binding residue (residue number reindexed from 1)	W31 P32 F33 A42 Y87 N88 F94
Annotation score	1

Enzyme Commision number

	Biological Process
GO:0006357	regulation of transcription by RNA polymerase II

	Cellular Component
GO:0016589	NURF complex

PDB	RCSB:7dn4, PDBe:7dn4, PDBj:7dn4
PDBsum	7dn4
PubMed	33548625
UniProt	Q12830\|BPTF_HUMAN Nucleosome-remodeling factor subunit BPTF (Gene Name=BPTF)

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Structure of PDB 7dn4 Chain A Binding Site BS01