Structure of PDB 5e3g Chain A Binding Site BS01

Receptor Information
>5e3g Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFT
MKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGA
VLRQARRQAEKM
Ligand information
Ligand ID5JQ
InChIInChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKeyJDAXHCJXSLHZAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C12=C(NC(=O)N1)NC(=S)NC2=O
CACTVS 3.385O=C1NC2=C(N1)C(=O)NC(=S)N2
ACDLabs 12.01C2=1NC(NC=1C(NC(N2)=S)=O)=O
FormulaC5 H4 N4 O2 S
Name2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione
ChEMBLCHEMBL3818787
DrugBank
ZINCZINC000018145973
PDB chain5e3g Chain A Residue 801 [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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PDB5e3g Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V657 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		V30 Y80 N81 F87
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,Kd>50uM
BindingDB: Kd=>50000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5e3g, PDBe:5e3g, PDBj:5e3g
PDBsum5e3g
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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