Structure of PDB 5lzg Chain A Binding Site BS02

Receptor Information
>5lzg Chain A (length=103) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQNITDLCAEYHNTQIYTLNDKIFSYTESLAGKREMAIITFKNGAIFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN
Ligand information
Ligand ID7BN
InChIInChI=1S/C24H39N5O14/c1-10(32)26-17-12(33)6-24(23(40)41,43-22(17)18(36)13(34)8-30)29-7-11(27-28-29)2-3-16(35)25-5-4-14-19(37)21(39)20(38)15(9-31)42-14/h7,12-15,17-22,30-31,33-34,36-39H,2-6,8-9H2,1H3,(H,25,35)(H,26,32)(H,40,41)/t12-,13+,14-,15+,17+,18+,19-,20-,21+,22+,24+/m0/s1
InChIKeyAWGVVHYVQYXEMI-QRSXIJLLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCCC3C(C(C(C(O3)CO)O)O)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)C(O)=O
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(CCC(=O)NCC[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nn2)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
FormulaC24 H39 N5 O14
Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5lzg Chain E 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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PDB5lzg Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		G33 K34
Binding residue
(residue number reindexed from 1)		G33 K34
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.10,IC50~0.8mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005534 galactose binding
GO:0046812 host cell surface binding
GO:0090729 toxin activity
Biological Process
GO:0035821 modulation of process of another organism
GO:0042531 positive regulation of tyrosine phosphorylation of STAT protein
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0042597 periplasmic space
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5lzg, PDBe:5lzg, PDBj:5lzg
PDBsum5lzg
PubMed28539625
UniProtP01556|CHTB_VIBCH Cholera enterotoxin subunit B (Gene Name=ctxB)

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