Structure of PDB 7kdw Chain B Binding Site BS01

Receptor Information
>7kdw Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEP
MDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLE
SFFVQKLKGFKASR
Ligand information
Ligand IDWCV
InChIInChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)
InChIKeyTYUMRZZIYHHWOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O
OpenEye OEToolkits 2.0.7C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4
CACTVS 3.385O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23
FormulaC20 H21 N5 O
Namecyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain7kdw Chain B Residue 3101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7kdw New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development
Resolution1.71 Å
Binding residue
(original residue number in PDB)		W2950 P2951 F2952 D2960 C3003 F3013
Binding residue
(residue number reindexed from 1)		W29 P30 F31 D39 C82 F92
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

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7kdw, PDBe:7kdw, PDBj:7kdw
PDBsum7kdw
PubMed32588860
UniProtQ12830|BPTF_HUMAN Nucleosome-remodeling factor subunit BPTF (Gene Name=BPTF)

[Back to BioLiP]