Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T42521 Target Info
Target Name Bacterial Shiga toxin 2 subunit B (Bact stxII)
Synonyms Stx2B protein; Stx2B; Stx2 holotoxin subunit B; Stx2 holotoxin B subunit; Shiga-like toxin type II B subunit; Shiga toxin subunit B; Shiga toxin 2v subunit A; Shiga toxin 2B; Shiga toxin 2, subunit B; Shiga toxin 2 B subunit
Target Type Clinical trial Target
Gene Name Bact stxII
UniProt ID
Q7DJJ2_ECOLX
Ligand General Information  Top
Ligand Name 3-(Pyridin-1-ium-1-yl)propane-1-sulfonate Ligand Info
Canonical SMILES C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-]
InChI 1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey REEBJQTUIJTGAL-UHFFFAOYSA-N
PubChem Compound ID 84929
Drug Binding Sites of Target  Top
PDB ID: 4M1U      The crystal structure of Stx2 and a disaccharide ligand
Method X-ray diffraction Resolution 1.56 Å Mutation No [1]
PDB Sequence
ADCAKGKIEF
10
SKYNEDDTFT
20
VKVDGKEYWT
30
SRWNLQPLLQ
40
SAQLTGMTVT
50

IKSSTCESGS
60
GFAEVQFNND
70
Residue
Distance (Å)
LYS12
3.993
ASN14
3.674
GLU15
3.788
ASP16
3.202
Residue
Distance (Å)
THR18
3.602
THR20
4.342
TRP29
3.468
GLY59
4.899
PDB ID: 7D6R      Crystal structure of the Stx2a complexed with MMA betaAla peptide
Method X-ray diffraction Resolution 1.60 Å Mutation No [2]
PDB Sequence
ADCAKGKIEF
10
SKYNEDDTFT
20
VKVDGKEYWT
30
SRWNLQPLLQ
40
SAQLTGMTVT
50

IKSSTCESGS
60
GFAEVQFNN
Residue
Distance (Å)
LYS12
3.981
ASN14
3.729
GLU15
3.816
ASP16
3.170
Residue
Distance (Å)
THR18
3.551
THR20
4.308
TRP29
3.396
GLY59
4.757
PDB ID: 7D6Q      Crystal structure of the Stx2a
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
ADCAKGKIEF
10
SKYNEDDTFT
20
VKVDGKEYWT
30
SRWNLQPLLQ
40
SAQLTGMTVT
50

IKSSTCSGFA
63
EVQFNND
Residue
Distance (Å)
LYS12
4.042
ASN14
3.692
GLU15
3.763
ASP16
3.080
Residue
Distance (Å)
THR18
3.551
THR20
4.294
TRP29
3.375
References  Top
REF 1 The crystal structure of shiga toxin type 2 with bound disaccharide guides the design of a heterobifunctional toxin inhibitor. J Biol Chem. 2014 Jan 10;289(2):885-94.
REF 2 Identification of a peptide motif that potently inhibits two functionally distinct subunits of Shiga toxin. Commun Biol. 2021 May 10;4(1):538.

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