Structure of PDB 2k31 Chain A Binding Site BS01

Receptor Information

>2k31 Chain A (length=149) Species: 10090 (Mus musculus)

DVTALCHKIFLHIHGLISADRYSLFLVCEDSSKDKFLISRLFDVAEGSTL
EEASNNCIRLEWNKGIVGHVAAFGEPLNIKDAYEDPRFNAEVDQITGYKT
QSILCMPIKNHREEVVGVAQAINKKSGNGGTFTEKDEKDFAEYLAFCGE

Ligand information

• Ligand ID: 35G
• InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
• InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N
  CACTVS 3.370: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O
  ACDLabs 12.01: O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N
  OpenEye OEToolkits 1.7.0: c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)O)O)N=C(NC2=O)N
  CACTVS 3.370: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
• Formula: C10 H12 N5 O7 P
• Name: GUANOSINE-3',5'-MONOPHOSPHATE
• ChEMBL: CHEMBL395336
• DrugBank: DB02315
• ZINC: ZINC000004095501
• PDB chain: 2k31 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2k31 Solution Structure of the cGMP Binding GAF Domain from Phosphodiesterase 5: Insights into Nucleotide Selectivity, Dimerization, and cGMP-Dependent Conformational Change.
• Resolution: N/A
• Binding residue (original residue number in PDB): S176 F178 F195 D196 I211 I219 Y236 F241 N242 V245 T249 I275
• Binding residue (residue number reindexed from 1): S23 F25 F42 D43 I58 I66 Y83 F88 N89 V92 T96 I122
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=8.70,IC50=2.0nM

Enzymatic activity

• Enzyme Commision number: 3.1.4.35: 3',5'-cyclic-GMP phosphodiesterase.

External links

• PDB: RCSB:2k31, PDBe:2k31, PDBj:2k31
• PDBsum: 2k31
• PubMed: 18534985
• UniProt: Q8CG03|PDE5A_MOUSE cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=Pde5a)