Structure of PDB 1jr0 Chain G Binding Site BS01

Receptor Information
>1jr0 Chain G (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)		G33 K34
Binding residue
(residue number reindexed from 1)		G33 K34
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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