Structure of PDB 5o4s Chain B Binding Site BS01

Receptor Information

>5o4s Chain B (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTM
KQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAV
LRQARRQAEKM

Ligand information

Ligand ID

9KW

InChI

InChI=1S/C24H28N4O5S/c1-26-21-14-19(25-34(31,32)18-8-7-16-5-3-4-6-17(16)13-18)20(28-9-11-33-12-10-28)15-22(21)27(2)24(30)23(26)29/h7-8,13-15,25H,3-6,9-12H2,1-2H3

InChIKey

HKFDPIBCGYGLOO-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCOCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5
CACTVS 3.385	CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12

Formula

C24 H28 N4 O5 S

Name

~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

PDB chain

5o4s Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5o4s Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	I652 F653 V657 P658 E661 Y707 N708 F714
Binding residue (residue number reindexed from 1)	I24 F25 V29 P30 E33 Y79 N80 F86
Annotation score	1
Binding affinity	MOAD: ic50=3.4uM BindingDB: Kd=2500nM,IC50=3400nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5o4s, PDBe:5o4s, PDBj:5o4s
PDBsum	5o4s
PubMed	29902720
UniProt	P55201\|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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