Structure of PDB 5vdn Chain A Binding Site BS02

Receptor Information
>5vdn Chain A (length=449) Species: 187410 (Yersinia pestis KIM10+) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKHYDYLAIGGGSGGIASINRAAMYGKKCALIEAKQLGGTCVNVGCVPKK
VMWHAAQIAEAIHLYGPDYGFDTTVNHFDWKKLIANRTAYIDRIHQSYER
GLGNNKVDVIQGFARFVDAHTVEVNGETITADHILIATGGRPSHPDIPGA
EYGIDSDGFFELDEMPKRVAVVGAGYIAVEIAGVLNGLGTETHLFVRKHA
PLRTFDPLIVETLLEVMNTEGPKLHTESVPKAVIKNADGSLTLQLENGTE
VTVDHLIWAIGREPATDNLNLSVTGVKTNDKGYIEVDKFQNTNVKGIYAV
GDNTGVVELTPVAVAAGRRLSERLFNNKPDEHLDYSNIPTVVFSHPPIGT
IGLTEPQAREKFGDDQVKVYTSSFTAMYSAVTQHRQPCRMKLVCVGAEEK
IVGIHGIGFGMDEILQGFAVAMKMGATKKDFDNTVAIHPTAAEEFVTMR
Ligand information
Ligand IDBDF
InChIInChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyLKDRXBCSQODPBY-ARQDHWQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O
ACDLabs 10.04OC1C(O)(OCC(O)C1O)CO
OpenEye OEToolkits 1.5.0C1C(C(C(C(O1)(CO)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-fructopyranose;
beta-D-fructose;
D-fructose;
fructose
ChEMBL
DrugBank
ZINCZINC000003861095
PDB chain5vdn Chain A Residue 503 [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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PDB5vdn 1.55 Angstrom Resolution Crystal Structure of Glutathione Reductase from Yersinia pestis in Complex with FAD.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		K46 T51 G151 D168
Binding residue
(residue number reindexed from 1)		K35 T40 G140 D157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L48 C52 C57 K60 Y187 E191 A447 H449 E454
Catalytic site (residue number reindexed from 1) L37 C41 C46 K49 Y176 E180 A436 H438 E443
Enzyme Commision number 1.8.1.7: glutathione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5vdn, PDBe:5vdn, PDBj:5vdn
PDBsum5vdn
PubMed
UniProtQ8CZL0

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