Structure of PDB 5enb Chain A Binding Site BS01

Receptor Information
>5enb 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 ID5Q5
InChIInChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKeyACLZYRNSDLQOIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1NC(N)=S
OpenEye OEToolkits 2.0.4Cc1ccccc1NC(=S)N
FormulaC8 H10 N2 S
Name1-(2-methylphenyl)thiourea
ChEMBLCHEMBL1088658
DrugBank
ZINCZINC000003127430
PDB chain5enb 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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PDB5enb A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		Y1350 Y1353 N1391 S1392 Y1395
Binding residue
(residue number reindexed from 1)		Y38 Y41 N79 S80 Y83
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.11,IC50=0.78mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5enb, PDBe:5enb, PDBj:5enb
PDBsum5enb
PubMed29910922
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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