Structure of PDB 1r4w Chain D Binding Site BS02

Receptor Information
>1r4w Chain D (length=221) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAPRVLELFYDVLSPYSWLGFEVLCRYQHLWNIKLKLRPALLAGIMKDS
GNQPPAMVPHKGQYILKEIPLLKQLFQVPMSVPKDFFGEHVKKGTVNAMR
FLTAVSMEQPEMLEKVSRELWMRIWSRDEDITESQNILSAAEKAGMATAQ
AQHLLNKISTELVKSKLRETTGAACKYGAFGLPTTVAHVDGKTYMLFGSD
RMELLAYLLGEKWMGPVPPTL
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain1r4w Chain D Residue 901 [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]
PDB1r4w Parallel Evolutionary Pathways for Glutathione Transferases: Structure and Mechanism of the Mitochondrial Class Kappa Enzyme rGSTK1-1
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S16 Y18 M48 G182 L183 F198 G199 S200 D201
Binding residue
(residue number reindexed from 1)		S15 Y17 M47 G181 L182 F197 G198 S199 D200
Annotation score4
Binding affinityMOAD: Kd=90uM
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0030855 epithelial cell differentiation
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005777 peroxisome
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1r4w, PDBe:1r4w, PDBj:1r4w
PDBsum1r4w
PubMed14717589
UniProtP24473|GSTK1_RAT Glutathione S-transferase kappa 1 (Gene Name=Gstk1)

[Back to BioLiP]