Structure of PDB 5skm Chain C Binding Site BS02

Receptor Information
>5skm 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 IDKHI
InChIInChI=1S/C21H24ClN5/c1-26(2)21-17-13-16(22)7-8-18(17)24-19(25-21)9-6-15-10-12-27(14-15)20-5-3-4-11-23-20/h3-5,7-8,11,13,15H,6,9-10,12,14H2,1-2H3
InChIKeyCIILBFUZQKWWFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1c2cc(ccc2nc(n1)CCC3CCN(C3)c4ccccn4)Cl
OpenEye OEToolkits 2.0.7CN(C)c1c2cc(ccc2nc(n1)CC[C@H]3CCN(C3)c4ccccn4)Cl
ACDLabs 12.01CN(C)c1nc(nc2ccc(Cl)cc21)CCC1CCN(C1)c1ncccc1
CACTVS 3.385CN(C)c1nc(CC[CH]2CCN(C2)c3ccccn3)nc4ccc(Cl)cc14
CACTVS 3.385CN(C)c1nc(CC[C@H]2CCN(C2)c3ccccn3)nc4ccc(Cl)cc14
FormulaC21 H24 Cl N5
Name6-chloro-N,N-dimethyl-2-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinazolin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain5skm 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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PDB5skm Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.91 Å
Binding residue
(original residue number in PDB)		L675 S677 I692 Y693 F696 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L218 S220 I235 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:5skm, PDBe:5skm, PDBj:5skm
PDBsum5skm
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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