Structure of PDB 1jr0 Chain D Binding Site BS01
Receptor Information
>1jr0 Chain D (length=103) Species:
666
(Vibrio cholerae) [
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TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN
Ligand information
Ligand ID
A24
InChI
InChI=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
InChIKey
WUPHPSHNWMGIKP-RDHIYWLCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1c(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 1.5.0
c1c(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 3.341
OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.341
OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH](O)[CH]1O
Formula
C19 H27 N3 O10
Name
(3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
BMSC-0011
ChEMBL
DrugBank
ZINC
ZINC000015623492
PDB chain
1jr0 Chain D Residue 104 [
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Receptor-Ligand Complex Structure
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PDB
1jr0
Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Resolution
1.3 Å
Binding residue
(original residue number in PDB)
Y12 E51 Q56 H57 I58 Q61 W88 N90 K91
Binding residue
(residue number reindexed from 1)
Y12 E51 Q56 H57 I58 Q61 W88 N90 K91
Annotation score
1
Binding affinity
MOAD
: 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
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Biological Process
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Cellular Component
External links
PDB
RCSB:1jr0
,
PDBe:1jr0
,
PDBj:1jr0
PDBsum
1jr0
PubMed
11880036
UniProt
P01556
|CHTB_VIBCH Cholera enterotoxin subunit B (Gene Name=ctxB)
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