Structure of PDB 7ncu Chain B Binding Site BS01

Receptor Information
>7ncu Chain B (length=239) Species: 451804 (Aspergillus fumigatus A1163) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SERPSDLVVNRLVLFVVKGTATSTHNTVKPLILLEELGVPHDIYVVEKVS
APWFSEINPHKMVPAILDRSPDGRDTLRAWESTSTLMYIADAYDKDGTFG
GRNVQERSEINNWLTLHTAALGPTAGYWLYFYKLHPEKLPKTIEKLRSNI
TVQYDILERRLNEPGQQYLALKDRPTIADIATLPFAMKSTAELFGLEFEK
WPKLQEWSVRMGEREAVKRAWQRVAGFGHGEKEYGMLEA
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 chain7ncu Chain B Residue 301 [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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PDB7ncu Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S24 N27 M63 V64 E82 S83
Binding residue
(residue number reindexed from 1)		S23 N26 M62 V63 E81 S82
Annotation score3
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0140677 molecular function activator activity

View graph for
Molecular Function
External links
PDB RCSB:7ncu, PDBe:7ncu, PDBj:7ncu
PDBsum7ncu
PubMed33909314
UniProtB0Y813

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