Structure of PDB 5sg1 Chain A Binding Site BS02

Receptor Information
>5sg1 Chain A (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 IDIV8
InChIInChI=1S/C19H21N7/c1-24-17(21-19(23-24)25-12-4-5-13-25)11-9-16-20-18-10-8-14-6-2-3-7-15(14)26(18)22-16/h2-3,6-8,10H,4-5,9,11-13H2,1H3
InChIKeyLFJNLJMXVAODRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cn1nc(nc1CCc1nc2ccc3ccccc3n2n1)N1CCCC1
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3
CACTVS 3.385Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5
FormulaC19 H21 N7
Name(10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline
ChEMBLCHEMBL3955474
DrugBank
ZINC
PDB chain5sg1 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sg1 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.41 Å
Binding residue
(original residue number in PDB)		L675 S677 V678 I692 Y693 F696 M713 E721 G725 F729
Binding residue
(residue number reindexed from 1)		L218 S220 V221 I235 Y236 F239 M256 E264 G268 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sg1, PDBe:5sg1, PDBj:5sg1
PDBsum5sg1
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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