Structure of PDB 3m51 Chain A Binding Site BS01

Receptor Information
>3m51 Chain A (length=219) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REENVYMAKLAEQAERYEEMVEFMEKVSNSLEELTVEERNLLSVAYKNVI
GARRASWRIISSIEQKEEHVNSIREYRSKIENELSKICDGILKLLDAKLI
PSAASGDSKVFYLKMKGDYHRYLAEFKTGAERKEAAESTLTAYKAAQDIA
TTELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDYK
DSTLIMQLLRDNLTLWTSD
Ligand information
Ligand IDYR1
InChIInChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/t20-/m0/s1
InChIKeySHWIONPIUOUFNT-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O)c(C(=O)O)c2)C(=O)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)[N+](=O)[O-])c4ccc(c(c4)C(=O)O)O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])c4ccc(c(c4)C(=O)O)O)O
CACTVS 3.370OC(=O)c1cc(ccc1O)N2[C@@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4
FormulaC24 H16 N2 O8
Name2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
ChEMBLCHEMBL1236913
DrugBank
ZINCZINC000008763911
PDB chain3m51 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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PDB3m51 Identification and structure of small-molecule stabilizers of 14-3-3 protein-protein interactions
Resolution3.25 Å
Binding residue
(original residue number in PDB)		R48 N49 K129 P174 I175
Binding residue
(residue number reindexed from 1)		R39 N40 K114 P159 I160
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007165 signal transduction
GO:0008104 protein localization
Cellular Component
GO:0005737 cytoplasm

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Biological Process
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Cellular Component
External links
PDB RCSB:3m51, PDBe:3m51, PDBj:3m51
PDBsum3m51
PubMed20437433
UniProtP93343|1433C_TOBAC 14-3-3-like protein C

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