Structure of PDB 4llx Chain A Binding Site BS01

Receptor Information

>4llx Chain A (length=330) Species: 9606 (Homo sapiens)

AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWI

Ligand information

• Ligand ID: 5ZE
• InChI: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
• InChIKey: IDQNBVFPZMCDDN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1cc(C)nc(N)n1
  OpenEye OEToolkits 1.7.6: Cc1cc(nc(n1)N)C
  ACDLabs 12.01: n1c(cc(nc1N)C)C
• Formula: C6 H9 N3
• Name: 4,6-dimethylpyrimidin-2-amine
• ChEMBL: CHEMBL4546836
• ZINC: ZINC000000163774
• PDB chain: 4llx Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4llx Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): Q726 F729
• Binding residue (residue number reindexed from 1): Q281 F284
• Annotation score: 1
• Binding affinity: MOAD: Ki=1300uM
  PDBbind-CN: -logKd/Ki=2.89,Ki=1300uM
  BindingDB: Ki=1300000nM

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:4llx, PDBe:4llx, PDBj:4llx
• PDBsum: 4llx
• PubMed: 24375910
• UniProt: Q9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)