Structure of PDB 7ee5 Chain A Binding Site BS03

Receptor Information
>7ee5 Chain A (length=118) Species: 220341 (Salmonella enterica subsp. enterica serovar Typhi str. CT18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMADYDTYVSNVQINNLSYGVYTSGGKETQFFCIGLKHGSEAISINAMCK
VDVYGNHKQGFDNMLNTAKYYYTTGGDVRIYYKENVWRDPDFKSAFSSRE
LIAITTCSSSSYCMGPTV
Ligand information
Ligand IDNGC
InChIInChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1
InChIKeyFDJKUWYYUZCUJX-VTERZIIISA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O
OpenEye OEToolkits 1.7.2C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
OpenEye OEToolkits 1.7.2C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O
CACTVS 3.370OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
ACDLabs 12.01O=C(O)C1(O)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)CO
FormulaC11 H19 N O10
NameN-glycolyl-alpha-neuraminic acid;
N-glycolylneuraminic acid;
sialic acid;
3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
ChEMBL
DrugBank
ZINCZINC000004096098
PDB chain7ee5 Chain A Residue 201 [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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PDB7ee5 Molecular Insights into the Assembly and Functional Diversification of Typhoid Toxin.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		S45 G46 Y75 G76 V107 W108 R109 D110
Binding residue
(residue number reindexed from 1)		S24 G25 Y54 G55 V86 W87 R88 D89
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links