Structure of PDB 5igl Chain A Binding Site BS01

Receptor Information
>5igl Chain A (length=139) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGTENLYFQSMQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYK
MIVNPVDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKT
AQEIVNICYQTITEYDEHLTQLEKDICTAKEAALEEAEL
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 chain5igl 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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PDB5igl Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F1547 V1551 N1552 V1556 Y1601 N1602 Y1608
Binding residue
(residue number reindexed from 1)		F36 V40 N41 V45 Y90 N91 Y97
Annotation score1
Binding affinityMOAD: Kd=42.7nM
PDBbind-CN: -logKd/Ki=7.37,Kd=42.7nM
BindingDB: Kd=25000nM
Enzymatic activity
Enzyme Commision number ?
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:5igl, PDBe:5igl, PDBj:5igl
PDBsum5igl
PubMed27757418
UniProtQ8IZX4|TAF1L_HUMAN Transcription initiation factor TFIID subunit 1-like (Gene Name=TAF1L)

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