Structure of PDB 5sia Chain D Binding Site BS02

Receptor Information

>5sia Chain D (length=310) Species: 9606 (Homo sapiens)

LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRG

Ligand information

• Ligand ID: JNL
• InChI: InChI=1S/C18H18N4O2/c1-11-12(2)20-17-10-14(7-8-16(17)19-11)22-18(23)21-13-5-4-6-15(9-13)24-3/h4-10H,1-3H3,(H2,21,22,23)
• InChIKey: SUIPENOZJSBAFI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1
  ACDLabs 12.01: COc1cccc(c1)NC(=O)Nc1cc2nc(C)c(C)nc2cc1
  OpenEye OEToolkits 2.0.7: Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC)C
• Formula: C18 H18 N4 O2
• Name: N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea
• ChEMBL: CHEMBL1587056
• ZINC: ZINC000000780577
• PDB chain: 5sia Chain D Residue 803

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5sia Crystal Structure of a human phosphodiesterase 10 complex
• Resolution: 2.27 Å
• Binding residue (original residue number in PDB): F639 I692 F696 M713 Q726 F729
• Binding residue (residue number reindexed from 1): F181 I234 F238 M255 Q268 F271
• 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

External links

• PDB: RCSB:5sia, PDBe:5sia, PDBj:5sia
• PDBsum: 5sia
• UniProt: Q9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)