Structure of PDB 5up0 Chain A Binding Site BS02

Receptor Information
>5up0 Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YSTAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKI
PTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLS
EIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISS
VFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTA
LQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKE
AELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVPDVVS
FRSTWVKRIQENKQKWKERAA
Ligand information
Ligand ID8HP
InChIInChI=1S/C18H15ClN4OS/c19-12-7-5-11(6-8-12)9-22-17-15(13-3-1-2-4-14(13)25-17)16-20-10-21-23(16)18(22)24/h5-8,10H,1-4,9H2
InChIKeySRUIZVZXCPBTGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5c(CN3C(n4c(c2c1CCCCc1sc23)ncn4)=O)ccc(c5)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1CN2c3c(c4c(s3)CCCC4)-c5ncnn5C2=O)Cl
CACTVS 3.385Clc1ccc(CN2C(=O)n3ncnc3c4c5CCCCc5sc24)cc1
FormulaC18 H15 Cl N4 O S
Name6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
ChEMBLCHEMBL1463540
DrugBank
ZINCZINC000002890884
PDB chain5up0 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5up0 Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		H373 L388 M389 L409 Q421 F424
Binding residue
(residue number reindexed from 1)		H224 L239 M240 L260 Q272 F275
Annotation score1
Binding affinityMOAD: ic50=0.46uM
PDBbind-CN: -logKd/Ki=6.34,IC50=0.46uM
BindingDB: IC50=550nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:5up0, PDBe:5up0, PDBj:5up0
PDBsum5up0
PubMed28406621
UniProtQ01064|PDE1B_HUMAN Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Gene Name=PDE1B)

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