Structure of PDB 5eni Chain A Binding Site BS01

Receptor Information
>5eni 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 ID5QA
InChIInChI=1S/C9H9Cl2NO2/c10-7-2-1-3-8(11)6(7)4-12-9(14)5-13/h1-3,13H,4-5H2,(H,12,14)
InChIKeyOANNQEVHRXLEDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(c(c(c1)Cl)CNC(=O)CO)Cl
CACTVS 3.385OCC(=O)NCc1c(Cl)cccc1Cl
FormulaC9 H9 Cl2 N O2
Name~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
ChEMBL
DrugBank
ZINC
PDB chain5eni 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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PDB5eni A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		P1340 V1345 Y1350 Y1353 Y1395
Binding residue
(residue number reindexed from 1)		P28 V33 Y38 Y41 Y83
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.30,IC50>5mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5eni, PDBe:5eni, PDBj:5eni
PDBsum5eni
PubMed29910922
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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