Structure of PDB 5sgl Chain A Binding Site BS02

Receptor Information
>5sgl Chain A (length=317) 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
NLSQWEKVIRGEETATW
Ligand information
Ligand IDIXT
InChIInChI=1S/C22H23BrN4O4/c1-4-31-21(16-6-8-17(9-7-16)27-11-5-10-25-27)22(28)26-24-14-15-12-18(29-2)20(23)19(13-15)30-3/h5-14,21H,4H2,1-3H3,(H,26,28)/b24-14+/t21-/m0/s1
InChIKeyBZLLDUWCQPWMTL-GQBLCDNYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
CACTVS 3.385CCO[C@H](C(=O)N\N=C\c1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 2.0.7CCOC(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3)OC)Br)OC
OpenEye OEToolkits 2.0.7CCO[C@@H](c1ccc(cc1)n2cccn2)C(=O)N/N=C/c3cc(c(c(c3)OC)Br)OC
ACDLabs 12.01COc1cc(cc(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1cccn1
FormulaC22 H23 Br N4 O4
Name(2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide
ChEMBL
DrugBank
ZINCZINC000068198217
PDB chain5sgl 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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PDB5sgl Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.28 Å
Binding residue
(original residue number in PDB)		L635 L675 V678 I692 M713 M714 Q726 F729 A732
Binding residue
(residue number reindexed from 1)		L178 L218 V221 I235 M256 M257 Q269 F272 A275
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:5sgl, PDBe:5sgl, PDBj:5sgl
PDBsum5sgl
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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