Structure of PDB 7n42 Chain A Binding Site BS01

Receptor Information
>7n42 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPMVTLSSILESIINDMRDLPNTYPFHTPVNAKVVKDYYKIITRPMDLQT
LRENVRKRLYPSREEFREHLELIVKNSATYNGPKHSLTQISQSMLDLCDE
KLKEKEDKLARLEKAINPLLDDDDQVAFSFILDNIVTQKMMAVPDSWPFH
HPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANS
VKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAAL
Ligand information
Ligand ID06M
InChIInChI=1S/C26H25N7O2S/c1-3-4-13-33-15-19(16-5-10-28-22(16)25(33)34)20-14-21(26(8-9-26)36(2,27)35)32-24(31-20)18-7-12-30-23-17(18)6-11-29-23/h3,5-7,10-12,14-15,27-28H,1,4,8-9,13H2,2H3,(H,29,30)/t36-/m1/s1
InChIKeyNMVFVIXUIFRHAI-PSXMRANNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S@@](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56
OpenEye OEToolkits 2.0.7CS(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C
ACDLabs 12.01CS(=N)(=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C1=CN(CCC=C)C(=O)c2[NH]ccc12
CACTVS 3.385C[S](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56
FormulaC26 H25 N7 O2 S
Name6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
ChEMBL
DrugBank
ZINC
PDB chain7n42 Chain A Residue 1708 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n42 Crystal structure of the tandem bromodomain of human TAF1 (TAF1-T) bound to ZS1-681
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W1526 P1527 F1528 H1530 P1531 V1532 N1533 F1536 M1548 D1549 Y1582 N1583 Y1589
Binding residue
(residue number reindexed from 1)		W147 P148 F149 H151 P152 V153 N154 F157 M169 D170 Y203 N204 Y210
Annotation score1
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:7n42, PDBe:7n42, PDBj:7n42
PDBsum7n42
PubMed
UniProtP21675|TAF1_HUMAN Transcription initiation factor TFIID subunit 1 (Gene Name=TAF1)

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