Structure of PDB 4nyw Chain A Binding Site BS01

Receptor Information
>4nyw Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKN
PMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKL
AEVFEQEIDPVMQSLG
Ligand information
Ligand ID2O3
InChIInChI=1S/C22H26N4O2/c1-15-21(27)25-18-10-4-9-17(20(18)24-15)22(28)23-12-6-14-26-13-5-8-16-7-2-3-11-19(16)26/h2-4,7,9-11,15,24H,5-6,8,12-14H2,1H3,(H,23,28)(H,25,27)/t15-/m1/s1
InChIKeyXBNNWBHEMSYHTJ-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4ccccc34
CACTVS 3.385C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4ccccc34
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4
ACDLabs 12.01O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3ccccc3CCC4
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4
FormulaC22 H26 N4 O2
Name(3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
ChEMBLCHEMBL4216748
DrugBank
ZINCZINC000095920545
PDB chain4nyw Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4nyw Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
Resolution1.43 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P29 V34 L39 N87 R92 V93
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:4nyw, PDBe:4nyw, PDBj:4nyw
PDBsum4nyw
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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