Structure of PDB 5ene Chain A Binding Site BS01

Receptor Information
>5ene 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 ID5Q8
InChIInChI=1S/C11H9N3O/c12-7-9-11(13)15-10(14-9)6-8-4-2-1-3-5-8/h1-5H,6,13H2
InChIKeyDCUCOAMWPAFMQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1oc(Cc2ccccc2)nc1C#N
OpenEye OEToolkits 2.0.4c1ccc(cc1)Cc2nc(c(o2)N)C#N
FormulaC11 H9 N3 O
Name5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
ChEMBLCHEMBL1992036
DrugBank
ZINCZINC000001650097
PDB chain5ene 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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PDB5ene A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		F1341 V1345 Y1350 T1396
Binding residue
(residue number reindexed from 1)		F29 V33 Y38 T84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.23,IC50=0.59mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ene, PDBe:5ene, PDBj:5ene
PDBsum5ene
PubMed29910922
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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