Structure of PDB 5dy7 Chain A Binding Site BS01

Receptor Information

>5dy7 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

InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15)

DYBIQELZTJXUKA-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc2c(cc1C(F)(F)F)NC(=O)CN2
CACTVS 3.385	FC(F)(F)c1ccc2NCC(=O)Nc2c1
ACDLabs 12.01	FC(F)(F)c1ccc2c(c1)NC(CN2)=O

Formula

C9 H7 F3 N2 O

Name

7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one

ZINC000006657973

PDB chain

5dy7 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5dy7 Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution	1.69 Å
Binding residue (original residue number in PDB)	V657 P658 E661 V662 F714
Binding residue (residue number reindexed from 1)	V31 P32 E35 V36 F88
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=3.70,Kd>200uM BindingDB: Kd=>200000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5dy7, PDBe:5dy7, PDBj:5dy7
PDBsum	5dy7
PubMed	27167503
UniProt	P55201\|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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