Structure of PDB 5skc Chain B Binding Site BS02

Receptor Information
>5skc Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDKE6
InChIInChI=1S/C17H19N7O/c1-11(2)24-7-6-15(23-24)22-17(25)16-14(5-4-12(3)20-16)21-13-8-18-10-19-9-13/h4-11,21H,1-3H3,(H,22,23,25)
InChIKeySTOYVUDXBUTBHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1
ACDLabs 12.01CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc2cncnc2)n1
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3
FormulaC17 H19 N7 O
Name6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5skc Chain B 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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PDB5skc Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L675 S677 V678 T685 T688 A689 I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L219 S221 V222 T229 T232 A233 I236 M257 Q270 F273
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
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Biological Process
External links
PDB RCSB:5skc, PDBe:5skc, PDBj:5skc
PDBsum5skc
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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