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BioLiP

Structure of PDB 6f4k Chain A Binding Site BS01

Receptor Information
>6f4k 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 IDGTX
InChIInChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
InChIKeyHXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC16 H30 N3 O6 S
NameS-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain6f4k Chain A Residue 300 [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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PDB6f4k Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S15 Y17 K55 I56 E80 S81
Binding residue
(residue number reindexed from 1)		S12 Y14 K52 I53 E77 S78
Annotation score2
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

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Molecular Function
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Cellular Component
External links

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