Structure of PDB 5skt Chain B Binding Site BS02

Receptor Information
>5skt Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDKIY
InChIInChI=1S/C17H21N3O/c1-12-18-16-10-14(21-11-13-4-5-13)6-7-15(16)17(19-12)20-8-2-3-9-20/h6-7,10,13H,2-5,8-9,11H2,1H3
InChIKeySDNSIQOGTASSGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2cc(ccc2c(n1)N3CCCC3)OCC4CC4
ACDLabs 12.01Cc1nc2cc(OCC3CC3)ccc2c(n1)N1CCCC1
CACTVS 3.385Cc1nc2cc(OCC3CC3)ccc2c(n1)N4CCCC4
FormulaC17 H21 N3 O
Name7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline
ChEMBL
DrugBank
ZINC
PDB chain5skt 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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PDB5skt Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.02 Å
Binding residue
(original residue number in PDB)		L635 V678 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L179 V222 M257 Q270 F273
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5skt, PDBe:5skt, PDBj:5skt
PDBsum5skt
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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