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Structure of PDB 6p3a Chain A Binding Site BS01

Receptor Information >6p3a Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MDDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMD LETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNV CYQTLTEYDEHLTQLEKDICTAKEAALE

Ligand information Ligand ID NQP InChI InChI=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 InChIKey YEZKKIMJJAQTOO-OAQYLSRUSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 CC1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C OpenEye OEToolkits 2.0.7 C[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 3.385 COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[CH](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5 CACTVS 3.385 COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5 Formula C31 H42 N6 O4 Name 4-{[(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 ChEMBL CHEMBL4474288 DrugBank ZINC PDB chain 6p3a Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6p3a Crystal Structure Analysis of TAF1 Bromodomain Resolution 2.99 Å Binding residue (original residue number in PDB) W1547 P1548 F1549 V1558 Y1561 Y1603 Y1610 Binding residue (residue number reindexed from 1) W27 P28 F29 V38 Y41 Y83 Y90 Annotation score 1 Binding affinity BindingDB: 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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