Structure of PDB 6upc Chain A Binding Site BS02

Receptor Information
>6upc 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 IDT6S
InChIInChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyAJWOGPXMZBTABG-LIZSDCNHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O)O)O
ACDLabs 12.01C1(C(O)C(O)C(C(O1)OC2C(O)C(O)C(C(O2)CO)O)O)COS(O)(=O)=O
FormulaC12 H22 O14 S
Namealpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
ChEMBLCHEMBL4067008
DrugBank
ZINC
PDB chain6upc Chain A Residue 302 [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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PDB6upc Structural Analysis of Binding Determinants ofSalmonella typhimuriumTrehalose-6-phosphate Phosphatase Using Ground-State Complexes.
Resolution2.505 Å
Binding residue
(original residue number in PDB)		D20 L21 D22 K29 P32 V35 S60 G61 E123 K125 R134 K163 E167
Binding residue
(residue number reindexed from 1)		D20 L21 D22 K29 P32 V35 S60 G61 E123 K125 R134 K163 E167
Annotation score3
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:6upc, PDBe:6upc, PDBj:6upc
PDBsum6upc
PubMed32786412
UniProtE1WGG9|OTSB_SALTS Trehalose-phosphate phosphatase (Gene Name=otsB)

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