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Structure of PDB 1r4w Chain C Binding Site BS02

Receptor Information >1r4w Chain C (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 ID GSH InChI InChI=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 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-N SMILES Software SMILES ACDLabs 12.01 O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS OpenEye OEToolkits 1.7.6 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N CACTVS 3.370 N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O CACTVS 3.370 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O OpenEye OEToolkits 1.7.6 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N Formula C10 H17 N3 O6 S Name GLUTATHIONE ChEMBL CHEMBL1543 DrugBank DB00143 ZINC ZINC000003830891 PDB chain 1r4w Chain D Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 1r4w Parallel Evolutionary Pathways for Glutathione Transferases: Structure and Mechanism of the Mitochondrial Class Kappa Enzyme rGSTK1-1 Resolution 2.5 Å Binding residue (original residue number in PDB) K62 R202 Binding residue (residue number reindexed from 1) K61 R201 Annotation score 4 Binding affinity MOAD: 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

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