Structure of PDB 6hpe Chain B Binding Site BS01

Receptor Information
>6hpe Chain B (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 IDGVX
InChIInChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
InChIKeyWSGBVCNCZSZCGE-KBPBESRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)CCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.385N[CH](CCC(=O)N[CH](CSC(=S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
ACDLabs 12.01OC(C(CCC(=O)NC(C(=O)NCC(O)=O)CSC(=S)NCCc1ccccc1)N)=O
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4c1ccc(cc1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
FormulaC19 H26 N4 O6 S2
NameL-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine
ChEMBLCHEMBL3527413
DrugBank
ZINCZINC000199809713
PDB chain6hpe Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hpe The structure of Trametes versicolor glutathione transferase Omega 3S bound to its conjugation product glutathionyl-phenethylthiocarbamate reveals plasticity of its active site.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S15 Y17 V37 D38 M43 P44 K54 I56 E80 S81
Binding residue
(residue number reindexed from 1)		S12 Y14 V34 D35 M40 P41 K51 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

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6hpe, PDBe:6hpe, PDBj:6hpe
PDBsum6hpe
PubMed30972861
UniProtA0A384E145

[Back to BioLiP]