Structure of PDB 5enc Chain A Binding Site BS01

Receptor Information
>5enc Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMD
FATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSA
FFEEHISSVLSDYKSALRFHKRNT
Ligand information
Ligand ID5QD
InChIInChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyMDSIORNLJCVXLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.4CC(=O)NCc1c(cccc1Cl)Cl
FormulaC9 H9 Cl2 N O
Name~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
ChEMBL
DrugBank
ZINCZINC000000139679
PDB chain5enc 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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PDB5enc A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		V1345 Y1350
Binding residue
(residue number reindexed from 1)		V33 Y38
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.30,IC50>5mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5enc, PDBe:5enc, PDBj:5enc
PDBsum5enc
PubMed29910922
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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