Structure of PDB 2zmf Chain A Binding Site BS01

Receptor Information

>2zmf Chain A (length=177) Species: 9606 (Homo sapiens)

QTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHK
NKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPD
AYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSK
TDENNFKMFAVFCALALHCANMYHRIR

Ligand information

• Ligand ID: CMP
• InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
  ACDLabs 10.04: O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
• Formula: C10 H12 N5 O6 P
• Name: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
  CYCLIC AMP;
  CAMP
• ChEMBL: CHEMBL316966
• DrugBank: DB02527
• ZINC: ZINC000003873977
• PDB chain: 2zmf Chain A Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2zmf Crystal Structure of the GAF-B Domain from Human Phosphodiesterase 10A Complexed with Its Ligand, cAMP
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): R286 F304 D305 F324 G329 I330 A331 F352 N353 V356 T364 Q383
• Binding residue (residue number reindexed from 1): R41 F59 D60 F79 G84 I85 A86 F107 N108 V111 T119 Q138
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.

External links

• PDB: RCSB:2zmf, PDBe:2zmf, PDBj:2zmf
• PDBsum: 2zmf
• PubMed: 18477562
• UniProt: Q9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)