Structure of PDB 4lm1 Chain A Binding Site BS01

Receptor Information

>4lm1 Chain A (length=332) Species: 9606 (Homo sapiens)

AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWISS

Ligand information

• Ligand ID: 7ZE
• InChI: InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
• InChIKey: NDDZXHOCOKCNBM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc2c(cccn2)c(c1)[N+](=O)[O-]
  ACDLabs 12.01
  CACTVS 3.385: [O-][N+](=O)c1cccc2ncccc12
• Formula: C9 H6 N2 O2
• Name: 5-nitroquinoline
• ChEMBL: CHEMBL164449
• ZINC: ZINC000000331720
• PDB chain: 4lm1 Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4lm1 Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): I692 F696 M713 Q726 F729
• Binding residue (residue number reindexed from 1): I247 F251 M268 Q281 F284
• Annotation score: 1
• Binding affinity: MOAD: Ki=590uM
  PDBbind-CN: -logKd/Ki=3.23,Ki=590uM
  BindingDB: Ki=590000nM

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:4lm1, PDBe:4lm1, PDBj:4lm1
• PDBsum: 4lm1
• PubMed: 24375910
• UniProt: Q9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)