Structure of PDB 5enh Chain A Binding Site BS01

Receptor Information
>5enh Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMD
FATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSA
FFEEHISSVLSDYKSALRFHKRN
Ligand information
Ligand ID5QB
InChIInChI=1S/C11H15NO3/c1-8(13)12-7-9-10(14-2)5-4-6-11(9)15-3/h4-6H,7H2,1-3H3,(H,12,13)
InChIKeyKOFRPILEEFGDBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(OC)c1CNC(C)=O
OpenEye OEToolkits 2.0.4CC(=O)NCc1c(cccc1OC)OC
FormulaC11 H15 N O3
Name~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
ChEMBLCHEMBL4540629
DrugBank
ZINCZINC000060283865
PDB chain5enh Chain A Residue 1501 [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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PDB5enh A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P1340 F1341 V1345 Y1350 Y1395
Binding residue
(residue number reindexed from 1)		P28 F29 V33 Y38 Y83
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.72,IC50=0.19mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5enh, PDBe:5enh, PDBj:5enh
PDBsum5enh
PubMed29910922
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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