Structure of PDB 4npv Chain A Binding Site BS01

Receptor Information
>4npv Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIP
TVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSE
IELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSV
FRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTAL
QQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEA
ELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVQPPDVV
SFRSTWVKRIQENKQKWKERAAS
Ligand information
Ligand ID0NK
InChIInChI=1S/C16H23N3O3/c1-6-10(7-2)19-16-11-8-12(20-3)14(21-4)15(22-5)13(11)17-9-18-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)
InChIKeyTVJPHOZGPOLRKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC
OpenEye OEToolkits 1.7.6CCC(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC
CACTVS 3.370CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12
FormulaC16 H23 N3 O3
Name6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
ChEMBLCHEMBL3601554
DrugBank
ZINCZINC000098207838
PDB chain4npv Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4npv Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H223 I371 H373 L388 F392 L409 Q421 F424
Binding residue
(residue number reindexed from 1)		H73 I221 H223 L238 F242 L259 Q271 F274
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,IC50=35nM
BindingDB: IC50=35nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4npv, PDBe:4npv, PDBj:4npv
PDBsum4npv
PubMed
UniProtQ01064|PDE1B_HUMAN Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Gene Name=PDE1B)

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