Structure of PDB 5skk Chain D Binding Site BS02

Receptor Information
>5skk Chain D (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRG
Ligand information
Ligand IDKGO
InChIInChI=1S/C19H21N9O3/c1-20-19(30)16-14(8-24-28(16)2)27-18(29)15-17(25-12-5-21-10-22-6-12)23-7-13(26-15)11-3-4-31-9-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,30)(H,23,25)(H,27,29)
InChIKeyRSBKLGMFVRXKKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[C@H]4CCOC4
ACDLabs 12.01CNC(=O)c1n(C)ncc1NC(=O)c1nc(cnc1Nc1cncnc1)C1CCOC1
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)[C@H]3CCOC3)Nc4cncnc4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CCOC3)Nc4cncnc4
CACTVS 3.385CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[CH]4CCOC4
FormulaC19 H21 N9 O3
NameN-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
ChEMBLCHEMBL3685578
DrugBank
ZINC
PDB chain5skk Chain D Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5skk Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S677 V678 T685 A689 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		S219 V220 T227 A231 F238 M255 Q268 F271
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:5skk, PDBe:5skk, PDBj:5skk
PDBsum5skk
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]