Structure of PDB 7k1p Chain A Binding Site BS01

Receptor Information
>7k1p Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPM
DLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVN
VCYQTLTEYDEHLTQLEKDICTAKEAALEE
Ligand information
Ligand IDBMF
InChIInChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKeyUYBRROMMFMPJAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3
ACDLabs 12.01c1(ccc(C)c(c1)NS(=O)(C)=O)c2nn3c(c(NC(OCC)=O)c2)nnc3C
OpenEye OEToolkits 1.7.6CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
FormulaC17 H20 N6 O4 S
NameBromosporine;
ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
ChEMBLCHEMBL3133807
DrugBank
ZINCZINC000095616589
PDB chain7k1p 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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PDB7k1p Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		W1526 P1527 F1528 V1532 N1533 N1583 Y1589
Binding residue
(residue number reindexed from 1)		W28 P29 F30 V34 N35 N85 Y91
Annotation score1
Binding affinityBindingDB: Kd=17nM
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:7k1p, PDBe:7k1p, PDBj:7k1p
PDBsum7k1p
PubMed35191694
UniProtP21675|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)

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