Structure of PDB 5agy Chain B Binding Site BS01

Receptor Information
>5agy Chain B (length=217) Species: 3847 (Glycine max) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEVVLLDFWPSPFGMRVRIALAEKGIKYEYKEEDLQNKSPLLLKMNPVHK
KIPVLIHNGKPICESLIAVQYIEEVWNDRNPLLPSDPYQRAQTRFWADYV
DKKIYDLGRKICTSKGEEKEAAKKEFIEALKLLEEQLGDKTYFGGDNLGF
VDIALVPFYTWFKAYETFGTLNIESECPKFVAWAKRCLQKESVAKSLPDQ
QKVYEFIMDLRKKLGIE
Ligand information
Ligand IDGTB
InChIInChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKeyOAWORKDPTSAMBZ-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC17 H22 N4 O8 S
NameS-(P-NITROBENZYL)GLUTATHIONE
ChEMBL
DrugBankDB03686
ZINCZINC000003874914
PDB chain5agy Chain B Residue 1220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5agy Directed Evolution of Tau Class Glutathione Transferases Reveals a Site that Regulates Catalytic Efficiency and Masks Cooperativity.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		S13 F15 L37 K40 K53 I54 E66 S67 Y107 F208 L212
Binding residue
(residue number reindexed from 1)		S11 F13 L35 K38 K51 I52 E64 S65 Y105 F206 L210
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5agy, PDBe:5agy, PDBj:5agy
PDBsum5agy
PubMed26637269
UniProtI1MJ34

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