Structure of PDB 4mrw Chain A Binding Site BS01

Receptor Information

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

AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWI

Ligand information

• Ligand ID: MRW
• InChI: InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
• InChIKey: XMFXTXKSWIDMER-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1ccnc2cc(Cl)ccc12
  ACDLabs 12.01: Clc1cc2nccc(O)c2cc1
  OpenEye OEToolkits 1.7.6: c1cc2c(ccnc2cc1Cl)O
• Formula: C9 H6 Cl N O
• Name: 7-chloroquinolin-4-ol
• ChEMBL: CHEMBL1409793
• ZINC: ZINC000008680041
• PDB chain: 4mrw Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mrw Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): I692 F696 Q726 F729
• Binding residue (residue number reindexed from 1): I247 F251 Q281 F284
• Annotation score: 1
• Binding affinity: MOAD: Ki=500uM
  PDBbind-CN: -logKd/Ki=3.30,Ki=500uM

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