Structure of PDB 4bbx Chain B Binding Site BS01

Receptor Information
>4bbx 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
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGE
Ligand information
Ligand IDLKF
InChIInChI=1S/C18H24N6O2/c1-13(25-3)11-23-12-15(10-20-23)16-14(2)21-18-17(19-4-5-24(16)18)22-6-8-26-9-7-22/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyDPAWKOUFAHFNNS-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(n2ccnc(c2n1)N3CCOCC3)c4cnn(c4)CC(C)OC
OpenEye OEToolkits 1.9.2Cc1c(n2ccnc(c2n1)N3CCOCC3)c4cnn(c4)C[C@H](C)OC
CACTVS 3.385CO[CH](C)Cn1cc(cn1)c2n3ccnc(N4CCOCC4)c3nc2C
CACTVS 3.385CO[C@@H](C)Cn1cc(cn1)c2n3ccnc(N4CCOCC4)c3nc2C
ACDLabs 12.01n2ccn4c(c1cn(nc1)CC(OC)C)c(nc4c2N3CCOCC3)C
FormulaC18 H24 N6 O2
Name4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine
ChEMBLCHEMBL3262043
DrugBank
ZINCZINC000098209116
PDB chain4bbx Chain B Residue 1760 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bbx Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y514 F629 L665 I682 M703 F719
Binding residue
(residue number reindexed from 1)		Y67 F182 L218 I235 M256 F272
Annotation score1
Binding affinityMOAD: ic50=60nM
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:4bbx, PDBe:4bbx, PDBj:4bbx
PDBsum4bbx
PubMed24758746
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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