Structure of PDB 3ocp Chain B Binding Site BS01

Receptor Information

>3ocp Chain B (length=128) Species: 9606 (Homo sapiens)

SHVTLPFYPKSPQSKDLIKEAILDNDFMKNLELSQIQEIVDCMYPVEYGK
DSCIIKEGDVGSLVYVMEDGKVEVTKEGVKLCTMGPGKVFGELAILYNCT
RTATVKTLVNVKLWAIDRQCFQTIMMRT

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: 3ocp Chain B Residue 250

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ocp Co-Crystal Structures of PKG Ibeta (92-227) with cGMP and cAMP Reveal the Molecular Details of Cyclic-Nucleotide Binding
• Resolution: 2.49 Å
• Binding residue (original residue number in PDB): V165 L172 M175 F181 G182 L184 A185 R192 T193 A194
• Binding residue (residue number reindexed from 1): V74 L81 M84 F90 G91 L93 A94 R101 T102 A103
• Annotation score: 2
• Binding affinity: Manual survey: Kd=27+-3.6nM (21526164)
  MOAD: Kd=27nM

Enzymatic activity

• Enzyme Commision number: 2.7.11.12: cGMP-dependent protein kinase.

External links

• PDB: RCSB:3ocp, PDBe:3ocp, PDBj:3ocp
• PDBsum: 3ocp
• PubMed: 21526164
• UniProt: Q13976|KGP1_HUMAN cGMP-dependent protein kinase 1 (Gene Name=PRKG1)