Structure of PDB 5sjg Chain C Binding Site BS02
Receptor Information
>5sjg Chain C (length=314) Species:
9606
(Homo sapiens) [
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QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEE
Ligand information
Ligand ID
K2L
InChI
InChI=1S/C17H21N7O/c1-11-9-18-12(2)24-17(11)19-13(21-24)6-7-14-20-15(10-22(14)3)23-8-4-5-16(23)25/h9-10H,4-8H2,1-3H3
InChIKey
GIKLNBNHTSSEKI-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O
OpenEye OEToolkits 2.0.7
Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C
ACDLabs 12.01
O=C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)c1
Formula
C17 H21 N7 O
Name
1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain
5sjg Chain C Residue 803 [
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Receptor-Ligand Complex Structure
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PDB
5sjg
Crystal Structure of a human phosphodiesterase 10 complex
Resolution
1.97 Å
Binding residue
(original residue number in PDB)
I692 Y693 F696 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)
I236 Y237 F240 P256 M257 E265 G269 Q270 F273
Annotation score
1
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:5sjg
,
PDBe:5sjg
,
PDBj:5sjg
PDBsum
5sjg
PubMed
UniProt
Q9Y233
|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)
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