Structure of PDB 5xui Chain A Binding Site BS03

Receptor Information
>5xui Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRS
CGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTL
FTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFS
QTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEE
MYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFW
AEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPP
TEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID8G3
InChIInChI=1S/C14H13N7O/c1-9-7-12-16-10(8-13(22)21(12)18-9)3-4-11-17-14-15-5-2-6-20(14)19-11/h2,5-8,22H,3-4H2,1H3
InChIKeyMHSIAXSVRRVYRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2nc(cc(n2n1)O)CCc3nc4ncccn4n3
CACTVS 3.385Cc1cc2nc(CCc3nn4cccnc4n3)cc(O)n2n1
FormulaC14 H13 N7 O
Name2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol
ChEMBLCHEMBL5273736
DrugBank
ZINC
PDB chain5xui 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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PDB5xui Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		S677 Y693 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S230 Y246 M266 G278 Q279 F282
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:5xui, PDBe:5xui, PDBj:5xui
PDBsum5xui
PubMed29491261
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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