Structure of PDB 5o5a Chain A Binding Site BS01

Receptor Information
>5o5a Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFF
TMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGG
AVLRQARRQAEKM
Ligand information
Ligand ID9LN
InChIInChI=1S/C22H21N5O3/c1-3-26-19-10-9-16(11-18(19)24-20(28)22(26)30)21(29)25(2)13-15-12-23-27(14-15)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)
InChIKeyWOECCYJDFDPEPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N(C)Cc3cnn(c3)c4ccccc4
CACTVS 3.385CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N(C)Cc3cnn(c3)c4ccccc4
FormulaC22 H21 N5 O3
Name1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phenylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide
ChEMBLCHEMBL4293001
DrugBank
ZINCZINC000010677807
PDB chain5o5a Chain A Residue 802 [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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PDB5o5a Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		I652 E655 V657 P658 E661 C704 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I26 E29 V31 P32 E35 C78 Y81 N82 F88
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.77,Kd=17uM
BindingDB: Kd=17000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5o5a, PDBe:5o5a, PDBj:5o5a
PDBsum5o5a
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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