Structure of PDB 5sgq Chain A Binding Site BS02

Receptor Information
>5sgq 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 IDIYH
InChIInChI=1S/C12H11N5O2/c18-12(19)10-11(16-8-3-13-6-14-4-8)15-5-9(17-10)7-1-2-7/h3-7H,1-2H2,(H,15,16)(H,18,19)
InChIKeyXPMIAHQITIWANE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1
CACTVS 3.385OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3
OpenEye OEToolkits 2.0.7c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)O
FormulaC12 H11 N5 O2
Name6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5sgq 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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PDB5sgq Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.04 Å
Binding residue
(original residue number in PDB)		S677 V678 T688 A689 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 V221 T231 A232 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sgq, PDBe:5sgq, PDBj:5sgq
PDBsum5sgq
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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