Structure of PDB 6ae9 Chain A Binding Site BS02

Receptor Information

>6ae9 Chain A (length=253) Species: 39947 (Oryza sativa Japonica Group)

GLTIGTHLIPHPRKAETGGEDAFFVNGDDGGVFAVADGVSGWAEKDVNPA
LFSRELMAHTSTFLKDEEVNHDPQLLLMKAHAATTSVGSATVIIAMLEKT
GILKIASVGDCGLKVIRKGQVMFSTCPQEHYFDCPYQLSSEAIGQTYLDA
LVCTVNLMEGDMIVSGSDGFFDNIFDQEIVSVISESPGVDEAAKALAELA
RKHSVDVTFDSPYSMEARSRGFDVPSWKKFIGGKLIGGKMNDITVIVAQV
KAL

Ligand information

• Ligand ID: POG
• InChI: InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?/m1/s1
• InChIKey: OWRNLGZKEZSHGO-QAWAPDBNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H](CO)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O
  CACTVS 3.341: C[C@@H](O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO
  OpenEye OEToolkits 1.5.0: CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O
  ACDLabs 10.04: O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)CO)C
  CACTVS 3.341: C[CH](O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO
• Formula: C21 H44 O8
• Name: (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL;
  POLYPROPYLENE GLYCOL;
  HEPTAPROPYLENE GLYCOL
• PDB chain: 6ae9 Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ae9 Structural Insights into Substrate Selectivity, Catalytic Mechanism, and Redox Regulation of Rice Photosystem II Core Phosphatase.
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): W84 K87 H172 X176 Q179 E183
• Binding residue (residue number reindexed from 1): W42 K45 H130 X134 Q137 E141
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.16: protein-serine/threonine phosphatase.

External links

• PDB: RCSB:6ae9, PDBe:6ae9, PDBj:6ae9
• PDBsum: 6ae9
• PubMed: 30453087
• UniProt: Q942P9|P2C01_ORYSJ Probable protein phosphatase 2C 1 (Gene Name=Os01g0164600)