Structure of PDB 6upe Chain B Binding Site BS02

Receptor Information
>6upe Chain B (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 IDOGS
InChIInChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20+/m1/s1
InChIKeyYVWGSDRSYRDYCF-OBKDMQGPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2(C(O)C(O)C(Oc1ccc(cc1)CCCCCCCC)OC2COS(=O)(O)=O)O
CACTVS 3.385CCCCCCCCc1ccc(O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]2O)cc1
CACTVS 3.385CCCCCCCCc1ccc(O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 2.0.6CCCCCCCCc1ccc(cc1)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O
OpenEye OEToolkits 2.0.6CCCCCCCCc1ccc(cc1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O
FormulaC20 H32 O9 S
Name4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside
ChEMBLCHEMBL4086163
DrugBank
ZINC
PDB chain6upe Chain B 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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PDB6upe Structural Analysis of Binding Determinants ofSalmonella typhimuriumTrehalose-6-phosphate Phosphatase Using Ground-State Complexes.
Resolution2.244 Å
Binding residue
(original residue number in PDB)		D20 L21 D22 I28 S60 G61 R62 E123 K125 H132 R134 K163 V165 K175
Binding residue
(residue number reindexed from 1)		D20 L21 D22 I28 S60 G61 R62 E123 K125 H132 R134 K163 V165 K175
Annotation score1
Binding affinityMOAD: Ki=56uM
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:6upe, PDBe:6upe, PDBj:6upe
PDBsum6upe
PubMed32786412
UniProtE1WGG9|OTSB_SALTS Trehalose-phosphate phosphatase (Gene Name=otsB)

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