Structure of PDB 6bqd Chain A Binding Site BS01

Receptor Information
>6bqd Chain A (length=129) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDL
ETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVC
YQTLTEYDEHLTQLEKDICTAKEAALEEA
Ligand information
Ligand ID69G
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/h4-10,12-13,21H,11H2,1-3H3/b5-4+
InChIKeyRJEMCUZKQLRUIS-SNAWJCMRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
OpenEye OEToolkits 2.0.4C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
CACTVS 3.385CC=CCN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
ACDLabs 12.01C(\C=C\C)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
OpenEye OEToolkits 2.0.4CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
FormulaC20 H21 N3 O2
Name3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
ChEMBLCHEMBL4519632
DrugBank
ZINCZINC000584904833
PDB chain6bqd 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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PDB6bqd Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Resolution2.136 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: ic50=0.41uM
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:6bqd, PDBe:6bqd, PDBj:6bqd
PDBsum6bqd
PubMed30756207
UniProtP21675|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)

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