Structure of PDB 5sgd Chain A Binding Site BS02

Receptor Information
>5sgd 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 IDIWN
InChIInChI=1S/C19H18N6O2/c1-24-17(14(11-20-24)12-27-2)19(26)21-15-8-9-25-16(10-15)22-18(23-25)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,26)
InChIKeyXEUXRKFQXNOHIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)COC)C(=O)Nc2ccn3c(c2)nc(n3)c4ccccc4
CACTVS 3.385COCc1cnn(C)c1C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
ACDLabs 12.01COCc1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
FormulaC19 H18 N6 O2
Name4-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sgd Chain A 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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PDB5sgd Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.54 Å
Binding residue
(original residue number in PDB)		I692 Y693 M713 K718 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 M256 K261 E264 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:5sgd, PDBe:5sgd, PDBj:5sgd
PDBsum5sgd
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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