Structure of PDB 5skv Chain A Binding Site BS02

Receptor Information
>5skv 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 IDKJC
InChIInChI=1S/C22H26N8O3/c1-22(2,33)11-25-20(31)19-17(10-30(3)29-19)28-21(32)18-16(26-14-8-23-12-24-9-14)7-6-15(27-18)13-4-5-13/h6-10,12-13,26,33H,4-5,11H2,1-3H3,(H,25,31)(H,28,32)
InChIKeyKQDRIBLXDBIQSF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1c(cn(n1)C)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O
CACTVS 3.385Cn1cc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c(n1)C(=O)NCC(C)(C)O
ACDLabs 12.01O=C(NCC(C)(C)O)c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1
FormulaC22 H26 N8 O3
Name6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBLCHEMBL3685469
DrugBank
ZINCZINC000148294282
PDB chain5skv Chain A 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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PDB5skv Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S677 T685 I692 Y693 F696 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 T228 I235 Y236 F239 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:5skv, PDBe:5skv, PDBj:5skv
PDBsum5skv
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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