Structure of PDB 5shm Chain D Binding Site BS02

Receptor Information
>5shm Chain D (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRG
Ligand information
Ligand IDJHX
InChIInChI=1S/C18H20ClN5O2/c1-26-18-16(23-14(9-21-18)11-2-3-11)17(25)22-13-6-7-24(10-13)15-5-4-12(19)8-20-15/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,22,25)
InChIKeyIZUDNYOYKVEQHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1ncc(nc1C(=O)NC1CCN(C1)c1ncc(Cl)cc1)C1CC1
OpenEye OEToolkits 2.0.7COc1c(nc(cn1)C2CC2)C(=O)NC3CCN(C3)c4ccc(cn4)Cl
OpenEye OEToolkits 2.0.7COc1c(nc(cn1)C2CC2)C(=O)N[C@@H]3CCN(C3)c4ccc(cn4)Cl
CACTVS 3.385COc1ncc(nc1C(=O)N[CH]2CCN(C2)c3ccc(Cl)cn3)C4CC4
CACTVS 3.385COc1ncc(nc1C(=O)N[C@@H]2CCN(C2)c3ccc(Cl)cn3)C4CC4
FormulaC18 H20 Cl N5 O2
NameN-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5shm 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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PDB5shm Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.26 Å
Binding residue
(original residue number in PDB)		Y524 L635 F639 L675 S677 I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		Y66 L177 F181 L217 S219 I234 F238 M255 Q268 F271
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:5shm, PDBe:5shm, PDBj:5shm
PDBsum5shm
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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