Structure of PDB 5uwf Chain C Binding Site BS01

Receptor Information
>5uwf Chain C (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMASICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRG
Ligand information
Ligand ID8Q7
InChIInChI=1S/C22H19F2N5O3S/c1-32-13-4-2-12(3-5-13)9-28-20-17(18-25-11-26-29(18)21(28)31)14-6-7-27(10-16(14)33-20)19(30)15-8-22(15,23)24/h2-5,11,15H,6-10H2,1H3/t15-/m0/s1
InChIKeyPRDXEDQLSDAYKR-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)C(=O)C5CC5(F)F)-c6ncnn6C2=O
CACTVS 3.385COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5sc24)C(=O)[C@@H]6CC6(F)F)cc1
CACTVS 3.385COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5sc24)C(=O)[CH]6CC6(F)F)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)C(=O)[C@@H]5CC5(F)F)-c6ncnn6C2=O
ACDLabs 12.01N3(Cc1ccc(OC)cc1)c5c(c2ncnn2C3=O)c4CCN(Cc4s5)C(C6C(C6)(F)F)=O
FormulaC22 H19 F2 N5 O3 S
Name9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
ChEMBL
DrugBank
ZINC
PDB chain5uwf Chain C 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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PDB5uwf Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Y524 H525 L675 V678 I692 Y693 F696 I711 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		Y79 H80 L230 V233 I247 Y248 F251 I266 M268 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.059uM
PDBbind-CN: -logKd/Ki=7.23,IC50=0.059uM
BindingDB: IC50=59nM
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:5uwf, PDBe:5uwf, PDBj:5uwf
PDBsum5uwf
PubMed28406621
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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