Structure of PDB 5sii Chain A Binding Site BS02

Receptor Information
>5sii Chain A (length=315) 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
NLSQWEKVIRGEETA
Ligand information
Ligand IDJPU
InChIInChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
InChIKeyRUJBDQSFYCKFAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
OpenEye OEToolkits 2.0.7CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
CACTVS 3.385CC[CH]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
CACTVS 3.385CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
ACDLabs 12.01COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2cc(OC)c(cc21)OC
FormulaC22 H26 N2 O4
Name(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
ChEMBLCHEMBL404216
DrugBankDB08811
ZINC
PDB chain5sii Chain A 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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PDB5sii Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.18 Å
Binding residue
(original residue number in PDB)		L635 L675 Y693 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L178 L218 Y236 F239 M256 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5sii, PDBe:5sii, PDBj:5sii
PDBsum5sii
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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