Structure of PDB 5skr Chain C Binding Site BS02

Receptor Information
>5skr Chain C (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 IDKII
InChIInChI=1S/C19H17N7O/c1-25-12-14(13-6-9-20-10-7-13)18(24-25)19(27)22-17-11-16(23-26(17)2)15-5-3-4-8-21-15/h3-12H,1-2H3,(H,22,27)
InChIKeyIRYCZIMTDZEPJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4
ACDLabs 12.01Cn1nc(cc1NC(=O)c1nn(C)cc1c1ccncc1)c1ncccc1
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4
FormulaC19 H17 N7 O
Name1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5skr Chain C 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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PDB5skr Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.99 Å
Binding residue
(original residue number in PDB)		S677 V678 I692 Y693 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 V221 I235 Y236 M256 E264 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
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Biological Process
External links
PDB RCSB:5skr, PDBe:5skr, PDBj:5skr
PDBsum5skr
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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