Structure of PDB 5i1q Chain A Binding Site BS01

Receptor Information
>5i1q Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDL
ETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVC
YQTLTEYDEHLTQLEKDICTAKEAALEEAELESLD
Ligand information
Ligand ID67C
InChIInChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4,6-10,12-13,21H,1,5,11H2,2-3H3
InChIKeyVNCNIMOILJQAGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=C
ACDLabs 12.01CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C
CACTVS 3.385CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23
FormulaC20 H21 N3 O2
Name3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
ChEMBLCHEMBL4436158
DrugBank
ZINCZINC000584905321
PDB chain5i1q 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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PDB5i1q Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W1526 P1527 F1528 V1532 F1536 V1537 Y1582 N1583 Y1589
Binding residue
(residue number reindexed from 1)		W26 P27 F28 V32 F36 V37 Y82 N83 Y89
Annotation score1
Binding affinityMOAD: Kd=12nM
PDBbind-CN: -logKd/Ki=7.92,Kd=12nM
BindingDB: IC50=9900nM
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:5i1q, PDBe:5i1q, PDBj:5i1q
PDBsum5i1q
PubMed27219867
UniProtP21675|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)

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