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Structure of PDB 3rpn Chain F Binding Site BS01

Receptor Information >3rpn Chain F (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GPLPRTVELFYDVLSPYSWLGFEILCRYQNIWNINLQLRPSLITGIMKDS GNKPPGLLPRKGLYMANDLKLLRHHLQIPIHFPKDFLSVMLEKGSLSAMR FLTAVNLEHPEMLEKASRELWMRVWSRNEDITEPQSILAAAEKAGMSAEQ AQGLLEKIATPKVKNQLKETTEAACRYGAFGLPITVAHVDGQTHMLFGSD RMELLAHLLGEKWMGPIPPA

Ligand information Ligand ID GTX InChI InChI=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 InChIKey HXJDWCWJDCOHDG-RYUDHWBXSA-O SMILES Software SMILES CACTVS 3.341 CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O CACTVS 3.341 CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O ACDLabs 10.04 O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC OpenEye OEToolkits 1.5.0 CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+] OpenEye OEToolkits 1.5.0 CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] Formula C16 H30 N3 O6 S Name S-HEXYLGLUTATHIONE ChEMBL DrugBank ZINC PDB chain 3rpn Chain C Residue 301 [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 3rpn Crystal structures and kinetic studies of human Kappa class glutathione transferase provide insights into the catalytic mechanism. Resolution 1.9 Å Binding residue (original residue number in PDB) K62 R202 Binding residue (residue number reindexed from 1) K61 R201 Annotation score 2

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:0005515 protein binding 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:0005782	peroxisomal matrix
GO:0005829	cytosol
GO:0016020	membrane
GO:0043231	intracellular membrane-bounded organelle
GO:0070062	extracellular exosome

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