Structure of PDB 1ptr Chain A Binding Site BS03

Receptor Information

>1ptr Chain A (length=50) Species: 10090 (Mus musculus)

HRFKVYNYMSPTFCDHCGSLLWGLVKQGLKCEDCGMNVHHKCREKVANLC

Ligand information

• Ligand ID: PRB
• InChI: InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
• InChIKey: SDSVJYOOAPRSDA-RPCQODIISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)O
  CACTVS 3.341: C[CH]1[CH](O)[C]2(OC(C)=O)[CH]([CH]3C=C(CO)C[C]4(O)[CH](C=C(C)C4=O)[C]13O)C2(C)C
  CACTVS 3.341: C[C@@H]1[C@@H](O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C
  OpenEye OEToolkits 1.5.0: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)O
  ACDLabs 10.04: O=C1C(=CC2C3(O)C(C)C(O)C4(OC(=O)C)C(C3C=C(CO)CC12O)C4(C)C)C
• Formula: C22 H30 O7
• Name: 13-ACETYLPHORBOL
• ChEMBL: CHEMBL1235429
• DrugBank: DB04376
• ZINC: ZINC000013521034
• PDB chain: 1ptr Chain A Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ptr Crystal structure of the cys2 activator-binding domain of protein kinase C delta in complex with phorbol ester.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y238 M239 S240 P241 T242 L250 L251 G253 L254 Q257
• Binding residue (residue number reindexed from 1): Y8 M9 S10 P11 T12 L20 L21 G23 L24 Q27
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.10.2: non-specific protein-tyrosine kinase.
  2.7.11.13: protein kinase C.

External links

• PDB: RCSB:1ptr, PDBe:1ptr, PDBj:1ptr
• PDBsum: 1ptr
• PubMed: 7781068
• UniProt: P28867|KPCD_MOUSE Protein kinase C delta type (Gene Name=Prkcd)