Structure of PDB 5sjt Chain D Binding Site BS02

Receptor Information
>5sjt Chain D (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFEL
EKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKG
LLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQL
EGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLN
LNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKK
LGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKAC
RDNLSQWEKVIRG
Ligand information
Ligand IDK5F
InChIInChI=1S/C21H20N6O2/c1-25(2)21(29)16-12-22-26(3)19(16)20(28)23-15-9-10-27-13-17(24-18(27)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28)
InChIKeyBVARGKCDJUUMRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)C
CACTVS 3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
FormulaC21 H20 N6 O2
NameN~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
ChEMBLCHEMBL2180795
DrugBank
ZINCZINC000068267366
PDB chain5sjt Chain D 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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PDB5sjt Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 M713 K718 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I237 Y238 F241 M258 K263 E266 V267 G270 Q271 F274
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:5sjt, PDBe:5sjt, PDBj:5sjt
PDBsum5sjt
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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