Structure of PDB 7p4s Chain A Binding Site BS01

Receptor Information
>7p4s Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMD
LETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNV
CYQTLTEYDEHLTQLEKDICTAKEAALEEAELES
Ligand information
Ligand ID5LV
InChIInChI=1S/C23H30N6O2/c1-15-9-19-20(17-10-16(14-30)11-25-12-17)13-26-22(21(19)28-23(15)31)27-18-3-7-29(8-4-18)6-2-5-24/h9-13,18,30H,2-8,14,24H2,1H3,(H,26,27)(H,28,31)
InChIKeyWQPQQRVHJTZSFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4cncc(CO)c4
OpenEye OEToolkits 2.0.7CC1=Cc2c(cnc(c2NC1=O)NC3CCN(CC3)CCCN)c4cc(cnc4)CO
FormulaC23 H30 N6 O2
Name8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one;
8-((1-(3-aminopropyl)piperidin-4-yl)amino)-5-(5-(hydroxymethyl)pyridin-3-yl)-3-methyl-1,7-naphthyridin-2(1H)-one
ChEMBLCHEMBL4860188
DrugBank
ZINC
PDB chain7p4s Chain A Residue 1701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p4s Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		W1526 V1532 N1533 F1536 V1537 D1539 Y1582 N1583 Y1589
Binding residue
(residue number reindexed from 1)		W27 V33 N34 F37 V38 D40 Y83 N84 Y90
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.48: histone acetyltransferase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
GO:0016251 RNA polymerase II general transcription initiation factor activity
GO:0017025 TBP-class protein binding
Biological Process
GO:0006366 transcription by RNA polymerase II
Cellular Component
GO:0005669 transcription factor TFIID complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7p4s, PDBe:7p4s, PDBj:7p4s
PDBsum7p4s
PubMed34413961
UniProtP21675|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)

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