Structure of PDB 5sjs Chain A Binding Site BS02

Receptor Information
>5sjs Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
Ligand information
Ligand IDK5R
InChIInChI=1S/C21H21N7O2/c1-28(2)21(30)15-7-8-22-11-18(15)27-20(29)19-17(25-14-9-23-12-24-10-14)6-5-16(26-19)13-3-4-13/h5-13,25H,3-4H2,1-2H3,(H,27,29)
InChIKeyJUNZHJXKKCZELA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385CN(C)C(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01O=C(Nc1cnccc1C(=O)N(C)C)c1nc(ccc1Nc1cncnc1)C1CC1
FormulaC21 H21 N7 O2
Name6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBLCHEMBL3685450
DrugBank
ZINCZINC000169701676
PDB chain5sjs Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sjs Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S677 T688 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 T231 M256 G268 Q269 F272
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:5sjs, PDBe:5sjs, PDBj:5sjs
PDBsum5sjs
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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