Structure of PDB 5sjd Chain C Binding Site BS02

Receptor Information
>5sjd 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 IDK18
InChIInChI=1S/C17H20N6O/c1-13-12-14(2)22(21-13)11-10-18-17(24)20-16-8-9-19-23(16)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,20,24)
InChIKeyRCKSDRHRTDJTNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C
CACTVS 3.385Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1
ACDLabs 12.01Cc1cc(C)nn1CCNC(=O)Nc1ccnn1c1ccccc1
FormulaC17 H20 N6 O
NameN-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
ChEMBL
DrugBank
ZINC
PDB chain5sjd 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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PDB5sjd Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.16 Å
Binding residue
(original residue number in PDB)		V678 F696 M713 Q726 G728 F729
Binding residue
(residue number reindexed from 1)		V221 F239 M256 Q269 G271 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:5sjd, PDBe:5sjd, PDBj:5sjd
PDBsum5sjd
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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