Structure of PDB 5enj Chain A Binding Site BS01

Receptor Information
>5enj 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 ID5Q9
InChIInChI=1S/C10H11Cl2NO/c1-7(14)13(2)6-8-9(11)4-3-5-10(8)12/h3-5H,6H2,1-2H3
InChIKeyUENKEFYXNFQIIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=O)N(C)Cc1c(cccc1Cl)Cl
CACTVS 3.385CN(Cc1c(Cl)cccc1Cl)C(C)=O
FormulaC10 H11 Cl2 N O
Name~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide
ChEMBL
DrugBank
ZINCZINC000298391923
PDB chain5enj 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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PDB5enj A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		P1340 F1341 V1345 Y1350
Binding residue
(residue number reindexed from 1)		P28 F29 V33 Y38
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.30,IC50>5mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5enj, PDBe:5enj, PDBj:5enj
PDBsum5enj
PubMed29910922
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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