Structure of PDB 5k9r Chain B Binding Site BS02

Receptor Information
>5k9r Chain B (length=312) 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
NQSHRDRVISLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGE
Ligand information
Ligand ID6RC
InChIInChI=1S/C26H27N7O3/c1-34-11-10-32-16-20(14-28-32)23-15-27-25(31-8-12-35-13-9-31)26-29-21(17-33(23)26)18-36-24-7-6-19-4-2-3-5-22(19)30-24/h2-7,14-17H,8-13,18H2,1H3
InChIKeyFTYUTNBYQHNWNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCn1cc(cn1)c2cnc(N3CCOCC3)c4nc(COc5ccc6ccccc6n5)cn24
OpenEye OEToolkits 2.0.5COCCn1cc(cn1)c2cnc(c3n2cc(n3)COc4ccc5ccccc5n4)N6CCOCC6
FormulaC26 H27 N7 O3
Name4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
ChEMBL
DrugBank
ZINCZINC000584905001
PDB chain5k9r 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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PDB5k9r Discovery of novel potent imidazo[1,2-b]pyridazine PDE10a inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y514 A626 S667 Y683 F686 P702 M703 E711 V712 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		Y67 A179 S220 Y236 F239 P255 M256 E264 V265 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
View graph for
Biological Process
External links
PDB RCSB:5k9r, PDBe:5k9r, PDBj:5k9r
PDBsum5k9r
PubMed27491708
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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