Structure of PDB 3fr3 Chain B Binding Site BS01

Receptor Information
>3fr3 Chain B (length=197) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKD
TPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGV
QDIHYKFNNTAANETTFLNEDLPKWSGYFEKLLKKNHTNNYYFVGNNLTY
ADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRK
Ligand information
Ligand IDGDS
InChIInChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChIKeyYPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
FormulaC20 H32 N6 O12 S2
NameOXIDIZED GLUTATHIONE DISULFIDE
ChEMBLCHEMBL1372
DrugBankDB03310
ZINCZINC000003870129
PDB chain3fr3 Chain A Residue 400 [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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PDB3fr3 Tetramerization and Cooperativity in Plasmodium falciparum glutathione transferase are mediated by the atypic loop 113-118
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A115 T118
Binding residue
(residue number reindexed from 1)		A112 T115
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y9 K15 R20
Catalytic site (residue number reindexed from 1) Y6 K12 R17
Enzyme Commision number 2.5.1.18: glutathione transferase.
External links
PDB RCSB:3fr3, PDBe:3fr3, PDBj:3fr3
PDBsum3fr3
PubMed
UniProtQ8ILQ7|GST_PLAF7 Glutathione S-transferase (Gene Name=GST)

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