Structure of PDB 5o55 Chain A Binding Site BS01

Receptor Information
>5o55 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 ID9L5
InChIInChI=1S/C19H23N5O2/c1-6-24-17-8-7-14(9-16(17)21-12(3)19(24)26)18(25)22-11(2)15-10-20-23(5)13(15)4/h7-11H,6H2,1-5H3,(H,22,25)/t11-/m0/s1
InChIKeyZHMKNBFQCHDNKP-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N=C(C1=O)C)C(=O)NC(C)c3cnn(c3C)C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N=C(C1=O)C)C(=O)N[C@@H](C)c3cnn(c3C)C
CACTVS 3.385CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[C@@H](C)c3cnn(C)c3C)C
CACTVS 3.385CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[CH](C)c3cnn(C)c3C)C
FormulaC19 H23 N5 O2
Name~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000040087267
PDB chain5o55 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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PDB5o55 Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		I652 V657 P658 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I26 V31 P32 Y81 N82 F88
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.70,Kd=20uM
BindingDB: Kd=20000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5o55, PDBe:5o55, PDBj:5o55
PDBsum5o55
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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