Structure of PDB 6bqd Chain B Binding Site BS01
Receptor Information
>6bqd Chain B (length=129) Species:
9606
(Homo sapiens) [
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DDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLE
TIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCY
QTLTEYDEHLTQLEKDICTAKEAALEEAE
Ligand information
Ligand ID
69G
InChI
InChI=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+
InChIKey
RJEMCUZKQLRUIS-SNAWJCMRSA-N
SMILES
Software
SMILES
CACTVS 3.385
C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
OpenEye OEToolkits 2.0.4
C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
CACTVS 3.385
CC=CCN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
ACDLabs 12.01
C(\C=C\C)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
OpenEye OEToolkits 2.0.4
CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
Formula
C20 H21 N3 O2
Name
3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
ChEMBL
CHEMBL4519632
DrugBank
ZINC
ZINC000584904833
PDB chain
6bqd Chain B Residue 1701 [
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Receptor-Ligand Complex Structure
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PDB
6bqd
Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Resolution
2.136 Å
Binding residue
(original residue number in PDB)
W1526 P1527 F1528 V1532 N1533 F1536 N1583 Y1589
Binding residue
(residue number reindexed from 1)
W25 P26 F27 V31 N32 F35 N82 Y88
Annotation score
1
Binding affinity
MOAD
: 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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Cellular Component
External links
PDB
RCSB:6bqd
,
PDBe:6bqd
,
PDBj:6bqd
PDBsum
6bqd
PubMed
30756207
UniProt
P21675
|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)
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