Structure of PDB 5si0 Chain B Binding Site BS02

Receptor Information
>5si0 Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDJKD
InChIInChI=1S/C24H34N12/c1-17-16-22-26-18(8-9-19-27-23(32(2)29-19)34-12-4-5-13-34)31-36(22)21(25-17)11-10-20-28-24(33(3)30-20)35-14-6-7-15-35/h16H,4-15H2,1-3H3
InChIKeyFIEXXJRFFPIQCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cn1nc(CCc2nc3cc(C)nc(CCc4nc(N5CCCC5)n(C)n4)n3n2)nc1N1CCCC1
CACTVS 3.385Cn1nc(CCc2nn3c(CCc4nn(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6
OpenEye OEToolkits 2.0.7Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)CCc5nc(n(n5)C)N6CCCC6
FormulaC24 H34 N12
Name(4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
ChEMBL
DrugBank
ZINC
PDB chain5si0 Chain B 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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PDB5si0 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.27 Å
Binding residue
(original residue number in PDB)		L635 A636 I692 Y693 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L179 A180 I236 Y237 P256 M257 E265 G269 Q270 F273
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:5si0, PDBe:5si0, PDBj:5si0
PDBsum5si0
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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