Structure of PDB 3m50 Chain A Binding Site BS01

Receptor Information

>3m50 Chain A (length=218) Species: 4097 (Nicotiana tabacum)

EENVYMAKLAEQAERYEEMVEFMEKVSNSLEELTVEERNLLSVAYKNVIG
ARRASWRIISSIEQKEEHVNSIREYRSKIENELSKICDGILKLLDAKLIP
SAASGDSKVFYLKMKGDYHRYLAEFKTGAERKEAAESTLTAYKAAQDIAT
TELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDYKD
STLIMQLLRDNLTLWTSD

Ligand information

• Ligand ID: EBT
• InChI: InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14-/m1/s1
• InChIKey: VGGGPCQERPFHOB-HZSPNIEDSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
  OpenEye OEToolkits 1.7.0: CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](Cc1ccccc1)N)O
  CACTVS 3.370: CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(O)=O
  OpenEye OEToolkits 1.7.0: CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
  CACTVS 3.370: CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O
• Formula: C16 H24 N2 O4
• Name: N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine;
  Epibestatin
• ChEMBL: CHEMBL90621
• ZINC: ZINC000002545165
• PDB chain: 3m50 Chain A Residue 241

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3m50 Identification and structure of small-molecule stabilizers of 14-3-3 protein-protein interactions
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): K56 N57
• Binding residue (residue number reindexed from 1): K46 N47
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007165 signal transduction
• GO:0008104 protein localization

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:3m50, PDBe:3m50, PDBj:3m50
• PDBsum: 3m50
• PubMed: 20437433
• UniProt: P93343|1433C_TOBAC 14-3-3-like protein C