Structure of PDB 6upd Chain A Binding Site BS01

Receptor Information
>6upd Chain A (length=246) Species: 216597 (Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAEPLTVSPELTANYAYFFDLDGTLAEIKPHPDQVVVPHKILQLLDRLAA
HNAGALALISGRSMTELDALAKPFRFPLAGVHGAERRDINGKTHIVRLPE
AVVREVEALLRSTLVALPGTELESKGMAFALHYRQAPEHEAALLALAQHV
TQHWPQLALQLGKCVVEIKPKGTNKGEAIAAFMQEAPFAGRIPVFVGDDL
TDEAGFGVVNHAGGISVKVGVGATQAAWRLESVPDVWRWLEQINYP
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain6upd Chain C Residue 1 [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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PDB6upd Structural Analysis of Binding Determinants ofSalmonella typhimuriumTrehalose-6-phosphate Phosphatase Using Ground-State Complexes.
Resolution2.052 Å
Binding residue
(original residue number in PDB)		P32 H82 E123 K125 E167
Binding residue
(residue number reindexed from 1)		P32 H82 E123 K125 E167
Annotation score2
Enzymatic activity
Enzyme Commision number 3.1.3.12: trehalose-phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004805 trehalose-phosphatase activity
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0046872 metal ion binding
Biological Process
GO:0005992 trehalose biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6upd, PDBe:6upd, PDBj:6upd
PDBsum6upd
PubMed32786412
UniProtE1WGG9|OTSB_SALTS Trehalose-phosphate phosphatase (Gene Name=otsB)

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