Structure of PDB 7ee5 Chain A Binding Site BS02

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 F Residue 3 [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)		T28 Y29 V30 S31 Y103
Binding residue
(residue number reindexed from 1)		T7 Y8 V9 S10 Y82
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links