Structure of PDB 6df4 Chain A Binding Site BS01

Receptor Information
>6df4 Chain A (length=134) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDL
ETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVC
YQTLTEYDEHLTQLEKDICTAKEAALEEAELESL
Ligand information
Ligand IDG9Y
InChIInChI=1S/C22H23N3O3/c1-2-3-9-25-15-19(18-7-8-23-20(18)22(25)27)16-5-4-6-17(14-16)21(26)24-10-12-28-13-11-24/h2,4-8,14-15,23H,1,3,9-13H2
InChIKeySMABWKWHQKFGDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[nH]c4C1=O
OpenEye OEToolkits 2.0.6C=CCCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N4CCOCC4
ACDLabs 12.01C(N1C(c4c(C(=C1)c2cc(ccc2)C(=O)N3CCOCC3)ccn4)=O)C/C=C
FormulaC22 H23 N3 O3
Name6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
ChEMBLCHEMBL4463398
DrugBank
ZINC
PDB chain6df4 Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6df4 GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		P1527 F1528 H1530 V1532 N1533 F1536 V1537 Y1582 N1583 Y1589
Binding residue
(residue number reindexed from 1)		P27 F28 H30 V32 N33 F36 V37 Y82 N83 Y89
Annotation score1
Binding affinityMOAD: ic50=0.023uM
PDBbind-CN: -logKd/Ki=7.64,IC50=0.023uM
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:6df4, PDBe:6df4, PDBj:6df4
PDBsum6df4
PubMed30289257
UniProtU3KMH2

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