Structure of PDB 5ede Chain D Binding Site BS02

Receptor Information
>5ede Chain D (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQGLMQFTLPVRLCREIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFEL
EKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKG
LLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQL
EGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLN
LNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKK
LGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKAC
RDNLSQWEKVIRG
Ligand information
Ligand ID5M6
InChIInChI=1S/C18H18ClN3O2S/c1-11-15-9-16(17(23)20-10-14-3-2-8-24-14)25-18(15)22(21-11)13-6-4-12(19)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyFLUPQHODHFEJEZ-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[C@H]4CCCO4
OpenEye OEToolkits 2.0.4Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NCC4CCCO4
OpenEye OEToolkits 2.0.4Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NC[C@H]4CCCO4
CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[CH]4CCCO4
FormulaC18 H18 Cl N3 O2 S
Name1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000003278467
PDB chain5ede Chain D Residue 803 [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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PDB5ede A Real-World Perspective on Molecular Design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L675 S677 I692 F696 M713 F729
Binding residue
(residue number reindexed from 1)		L220 S222 I237 F241 M258 F274
Annotation score1
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
View graph for
Biological Process
External links
PDB RCSB:5ede, PDBe:5ede, PDBj:5ede
PDBsum5ede
PubMed26878596
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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