Structure of PDB 1jr0 Chain F Binding Site BS01

Receptor Information
>1jr0 Chain F (length=103) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN
Ligand information
Ligand IDA24
InChIInChI=1S/C19H27N3O10/c23-10-14-15(24)16(25)17(26)19(32-14)31-13-8-11(7-12(9-13)22(28)29)18(27)20-1-2-21-3-5-30-6-4-21/h7-9,14-17,19,23-26H,1-6,10H2,(H,20,27)/t14-,15+,16+,17-,19+/m1/s1
InChIKeyWUPHPSHNWMGIKP-RDHIYWLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCN3CCOCC3
ACDLabs 10.04[O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCN2CCOCC2)c3
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCN3CCOCC3
CACTVS 3.341OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.341OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH](O)[CH]1O
FormulaC19 H27 N3 O10
Name(3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
BMSC-0011
ChEMBL
DrugBank
ZINCZINC000015623492
PDB chain1jr0 Chain F Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jr0 Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		Y12 E51 Q56 H57 W88 N90 K91
Binding residue
(residue number reindexed from 1)		Y12 E51 Q56 H57 W88 N90 K91
Annotation score1
Binding affinityMOAD: Kd=12uM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1jr0, PDBe:1jr0, PDBj:1jr0
PDBsum1jr0
PubMed11880036
UniProtP01556|CHTB_VIBCH Cholera enterotoxin subunit B (Gene Name=ctxB)

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