Structure of PDB 5sev Chain D Binding Site BS02

Receptor Information

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

LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRG

Ligand information

• Ligand ID: IHV
• InChI: InChI=1S/C19H24N4/c1-13-14(2)21-17(15(3)20-13)10-11-19-22-18(12-23(19)4)16-8-6-5-7-9-16/h5-9,18H,10-12H2,1-4H3/t18-/m1/s1
• InChIKey: PQAWQFZNQPHNCC-GOSISDBHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(nc(c(n1)C)CCC2=NC(CN2C)c3ccccc3)C
  ACDLabs 12.01: CN1CC(N=C1CCc1nc(C)c(C)nc1C)c1ccccc1
  CACTVS 3.385: CN1C[C@@H](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3
  CACTVS 3.385: CN1C[CH](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3
• Formula: C19 H24 N4
• Name: 2,3,5-trimethyl-6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyrazine
• PDB chain: 5sev Chain D Residue 803

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5sev A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
• Resolution: 2.31 Å
• Binding residue (original residue number in PDB): Y693 P712 M713 E721 V722 G725 Q726 F729
• Binding residue (residue number reindexed from 1): Y235 P254 M255 E263 V264 G267 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:5sev, PDBe:5sev, PDBj:5sev
• PDBsum: 5sev
• PubMed: 36153472
• UniProt: Q9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)