Structure of PDB 5i29 Chain A Binding Site BS01

Receptor Information
>5i29 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]
DDDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMD
LETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNV
CYQTLTEYDEHLTQLEKDICTAKEAALEEAELESLDPMT
Ligand information
Ligand ID67B
InChIInChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3
InChIKeyYHMNROQTPUKNLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
OpenEye OEToolkits 2.0.4CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
ACDLabs 12.01c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3
FormulaC17 H17 N3 O2
NameN,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
ChEMBLCHEMBL4436408
DrugBank
ZINCZINC000584905333
PDB chain5i29 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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PDB5i29 Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
Resolution1.21 Å
Binding residue
(original residue number in PDB)		W1526 P1527 V1532 N1533 F1536 V1537 Y1582 N1583 Y1589
Binding residue
(residue number reindexed from 1)		W27 P28 V33 N34 F37 V38 Y83 N84 Y90
Annotation score1
Binding affinityMOAD: Kd=15nM
PDBbind-CN: -logKd/Ki=7.82,Kd=15nM
BindingDB: IC50=3600nM
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:5i29, PDBe:5i29, PDBj:5i29
PDBsum5i29
PubMed27219867
UniProtP21675|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)

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