Structure of PDB 3m50 Chain P Binding Site BS01

Receptor Information
>3m50 Chain P (length=31) Species: 4092 (Nicotiana plumbaginifolia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRELHTLKGHVEAVVKLKGLDIETIQQSYDI
Ligand information
Ligand IDEBT
InChIInChI=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
InChIKeyVGGGPCQERPFHOB-HZSPNIEDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](Cc1ccccc1)N)O
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O
FormulaC16 H24 N2 O4
NameN-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine;
Epibestatin
ChEMBLCHEMBL90621
DrugBank
ZINCZINC000002545165
PDB chain3m50 Chain A Residue 241 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m50 Identification and structure of small-molecule stabilizers of 14-3-3 protein-protein interactions
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L929 H930 H935 I956
Binding residue
(residue number reindexed from 1)		L4 H5 H10 I31
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.2.1: P-type H(+)-exporting transporter.
External links