Structure of PDB 5sg3 Chain D Binding Site BS02

Receptor Information
>5sg3 Chain D (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRG
Ligand information
Ligand IDIVE
InChIInChI=1S/C23H30BrN3O5/c1-4-32-22(17-5-7-18(8-6-17)27-9-11-31-12-10-27)23(28)26-25-15-16-13-19(29-2)21(24)20(14-16)30-3/h5-8,13-14,22,25H,4,9-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyJSEXKAZDFLBFCG-QFIPXVFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1cc(cc(OC)c1Br)CNNC(=O)C(OCC)c1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7CCO[C@@H](c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC
CACTVS 3.385CCO[C@H](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
OpenEye OEToolkits 2.0.7CCOC(c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC
CACTVS 3.385CCO[CH](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
FormulaC23 H30 Br N3 O5
Name(2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide
ChEMBL
DrugBank
ZINC
PDB chain5sg3 Chain D 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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PDB5sg3 Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.98 Å
Binding residue
(original residue number in PDB)		S571 L635 L675 I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		S113 L177 L217 I234 F238 M255 Q268 F271
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:5sg3, PDBe:5sg3, PDBj:5sg3
PDBsum5sg3
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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