Structure of PDB 3frc Chain A Binding Site BS01

Receptor Information
>3frc Chain A (length=201) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDT
PFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQ
DIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNYYFVGNNL
TYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKE
S
Ligand information
Ligand ID0HG
InChIInChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1
InChIKeyHMNYAPVDRLKBJH-STQMWFEESA-O
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
CACTVS 3.370[NH3+][CH](CCC(=O)N[CH](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+])Br
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])Br
FormulaC17 H23 Br N3 O6 S
NameN-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine;
S-(p-bromobenzyl)-glutathione
ChEMBL
DrugBank
ZINC
PDB chain3frc Chain A Residue 212 [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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PDB3frc Tetramerization and Cooperativity in Plasmodium falciparum glutathione transferase are mediated by the atypic loop 113-118
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F10 F45 Q58 V59 Q71 S72 N111 L115
Binding residue
(residue number reindexed from 1)		F6 F41 Q54 V55 Q67 S68 N107 L111
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y9 K15 R20
Catalytic site (residue number reindexed from 1) Y5 K11 R16
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:3frc, PDBe:3frc, PDBj:3frc
PDBsum3frc
PubMed
UniProtQ8ILQ7|GST_PLAF7 Glutathione S-transferase (Gene Name=GST)

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