Structure of PDB 5enf Chain A Binding Site BS01

Receptor Information
>5enf 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 ID5Q7
InChIInChI=1S/C8H11N3O/c1-5(2)3-7-11-6(4-9)8(10)12-7/h5H,3,10H2,1-2H3
InChIKeySLPCJMOIVJSWSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Cc1oc(N)c(n1)C#N
OpenEye OEToolkits 2.0.4CC(C)Cc1nc(c(o1)N)C#N
FormulaC8 H11 N3 O
Name5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
ChEMBLCHEMBL4564180
DrugBank
ZINCZINC000077261606
PDB chain5enf Chain A Residue 1503 [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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PDB5enf A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		V1345 Y1350 T1396 I1403
Binding residue
(residue number reindexed from 1)		V33 Y38 T84 I91
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.57,IC50=0.27mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5enf, PDBe:5enf, PDBj:5enf
PDBsum5enf
PubMed29910922
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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