Structure of PDB 3msz Chain A Binding Site BS01

Receptor Information
>3msz Chain A (length=86) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMKVKIYTRNGCPYCVWAKQWFEENNIAFDETIIDDYAQRSKFYDEMNQS
GKVIFPISTVPQIFIDDEHIGGFTELKANADKILNK
Ligand information
Ligand IDGSH
InChIInChI=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
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain3msz Chain A Residue 92 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3msz Crystal Structure of Glutaredoxin 1 from Francisella tularensis Complexed with Cacodylate
Resolution2.053 Å
Binding residue
(original residue number in PDB)		Y13 G71 F72 T73 E74
Binding residue
(residue number reindexed from 1)		Y14 G72 F73 T74 E75
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R8 G10 C11 Y13 C14 K18 F72
Catalytic site (residue number reindexed from 1) R9 G11 C12 Y14 C15 K19 F73
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015035 protein-disulfide reductase activity
Biological Process
GO:0045454 cell redox homeostasis

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Molecular Function
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Biological Process
External links
PDB RCSB:3msz, PDBe:3msz, PDBj:3msz
PDBsum3msz
PubMed
UniProtQ5NHD0

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