Structure of PDB 5sju Chain C Binding Site BS02

Receptor Information
>5sju Chain C (length=318) 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
NLSQWEKVIRGEETATWI
Ligand information
Ligand IDK4U
InChIInChI=1S/C21H26N8OS/c30-20(28-21-26-16(12-31-21)11-29-6-2-1-3-7-29)18-19(25-15-8-22-13-23-9-15)24-10-17(27-18)14-4-5-14/h8-10,13-14,16H,1-7,11-12H2,(H,24,25)(H,26,28,30)/t16-/m0/s1
InChIKeyRVFOVHQBLJSLSX-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NC1=N[CH](CS1)CN2CCCCC2)c3nc(cnc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)NC4=NC(CS4)CN5CCCCC5
CACTVS 3.385O=C(NC1=N[C@H](CS1)CN2CCCCC2)c3nc(cnc3Nc4cncnc4)C5CC5
ACDLabs 12.01O=C(NC1=NC(CN2CCCCC2)CS1)c1nc(cnc1Nc1cncnc1)C1CC1
FormulaC21 H26 N8 O S
Name6-cyclopropyl-N-{(4S)-4-[(piperidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sju 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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PDB5sju Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.97 Å
Binding residue
(original residue number in PDB)		V678 A689 M713 Q726 G728 F729
Binding residue
(residue number reindexed from 1)		V221 A232 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
View graph for
Biological Process
External links
PDB RCSB:5sju, PDBe:5sju, PDBj:5sju
PDBsum5sju
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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