Structure of PDB 4ys7 Chain B Binding Site BS02

Receptor Information
>4ys7 Chain B (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSC
FELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLE
RKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSI
LQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTG
SLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDE
MKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLL
KACRDNLSQWEKVIRGE
Ligand information
Ligand ID4GK
InChIInChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyBHYRFKDBQRBVEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C
ACDLabs 12.01Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C
CACTVS 3.385Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
FormulaC20 H19 N7
Name2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
ChEMBL
DrugBank
ZINCZINC000141305598
PDB chain4ys7 Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ys7 Evolution and synthesis of novel orally bioavailable inhibitors of PDE10A.
Resolution2.502 Å
Binding residue
(original residue number in PDB)		I692 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I240 P260 M261 E269 G273 Q274 F277
Annotation score1
Binding affinityMOAD: ic50=0.001uM
BindingDB: IC50=<10nM
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:4ys7, PDBe:4ys7, PDBj:4ys7
PDBsum4ys7
PubMed25863433
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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