Structure of PDB 6f4f Chain A Binding Site BS01

Receptor Information
>6f4f Chain A (length=241) Species: 5325 (Trametes versicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPL
KKIPAMTFGGPEVPPDQPSPESAKIAESLAMLEFIADLFPDAKLLPTDPV
LRARARTFMALYENYVNGQFRDVWFLGTPADPLLQALEMLQGALPPDGGF
AAGEWSIADAAVIPFLARMFPYLEAGLGLYSKEDGVKMRKAMASERFARI
RQYVRDCRARPSFANTWAGDAEQVEAAKTVPMLRVGEHHHH
Ligand information
Ligand IDGDN
InChIInChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
InChIKeyFXEUKVKGTKDDIQ-UWVGGRQHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC16 H19 N5 O10 S
NameGLUTATHIONE S-(2,4 DINITROBENZENE)
ChEMBLCHEMBL1232997
DrugBankDB02458
ZINCZINC000003870210
PDB chain6f4f Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6f4f Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F14 Y17 L40 K54 K55 I56 E80 S81 R124 F128 M235
Binding residue
(residue number reindexed from 1)		F11 Y14 L37 K51 K52 I53 E77 S78 R121 F125 M232
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6f4f, PDBe:6f4f, PDBj:6f4f
PDBsum6f4f
PubMed29855494
UniProtA0A384E145

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