Structure of PDB 6p3a Chain B Binding Site BS01

Receptor Information
>6p3a Chain B (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDL
ETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVC
YQTLTEYDEHLTQLEKDICTAKEAAL
Ligand information
Ligand IDNQP
InChIInChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1
InChIKeyYEZKKIMJJAQTOO-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C
ACDLabs 12.01[C@H](=C)CCN5c3ccc(Nc2ccc(C(NC1CCN(C)CC1)=O)cc2OC)nc3N(C4CCOCC4)C(C5=O)C
CACTVS 3.385COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[CH](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5
CACTVS 3.385COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5
FormulaC31 H42 N6 O4
Name4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
ChEMBLCHEMBL4474288
DrugBank
ZINC
PDB chain6p3a Chain B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p3a Crystal Structure Analysis of TAF1 Bromodomain
Resolution2.99 Å
Binding residue
(original residue number in PDB)		W1547 P1548 F1549 V1553 Y1561 Y1603
Binding residue
(residue number reindexed from 1)		W26 P27 F28 V32 Y40 Y82
Annotation score1
Binding affinityBindingDB: IC50=82nM
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:6p3a, PDBe:6p3a, PDBj:6p3a
PDBsum6p3a
PubMed
UniProtP21675|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)

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