Structure of PDB 5e3d Chain A Binding Site BS01

Receptor Information
>5e3d 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 ID5JL
InChIInChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKeyNDSUZZIWNBVBKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2=1NC(NC=1C(NC(N2)=S)=O)=S
CACTVS 3.385O=C1NC(=S)NC2=C1NC(=S)N2
OpenEye OEToolkits 1.9.2C12=C(NC(=S)N1)NC(=S)NC2=O
FormulaC5 H4 N4 O S2
Name2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one
ChEMBLCHEMBL1416049
DrugBank
ZINCZINC000017284313
PDB chain5e3d 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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PDB5e3d Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		V657 N708 F714
Binding residue
(residue number reindexed from 1)		V30 N81 F87
Annotation score1
Binding affinityMOAD: Kd=95uM
PDBbind-CN: -logKd/Ki=4.02,Kd=95uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5e3d, PDBe:5e3d, PDBj:5e3d
PDBsum5e3d
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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