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 T71011 Target Info
Target Name Enterobacteria Shiga-like toxin 2B (EntBac stxB2)
Synonyms stxB2; Verotoxin 2 subunit B; Verocytotoxin 2 subunit B; Shiga-like toxin 2 subunit B; SLT-IIb; SLT-2b; SLT-2 B subunit
Target Type Discontinued Target
Gene Name EntBac stxB2
Biochemical Class Shiga-like toxin beta
UniProt ID
STXB_BP933
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: 1R4P      Shiga toxin type 2
Method X-ray diffraction Resolution 1.77 Å Mutation No [1]
PDB Sequence
ADCAKGKIEF
10
SKYNEDDTFT
20
VKVDGKEYWT
30
SRWNLQPLLQ
40
SAQLTGMTVT
50

IKSSTCESGS
60
GFAEVQFNND
70
Residue
Distance (Å)
LYS12
3.979
ASN14
3.550
GLU15
3.844
ASP16
3.016
Residue
Distance (Å)
THR18
3.594
THR20
4.259
TRP29
3.250
GLY59
4.617
PDB ID: 2GA4      Stx2 with adenine
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
ADCAKGKIEF
10
SKYNEDDTFT
20
VKVDGKEYWT
30
SRWNLQPLLQ
40
SAQLTGMTVT
50

IKSSTCESGS
60
GFAEVQFNND
70
Residue
Distance (Å)
LYS12
3.963
ASN14
3.629
GLU15
3.669
ASP16
3.105
Residue
Distance (Å)
THR18
3.479
THR20
4.177
TRP29
3.305
GLY59
4.702
References  Top
REF 1 Structure of shiga toxin type 2 (Stx2) from Escherichia coli O157:H7. J Biol Chem. 2004 Jun 25;279(26):27511-7.
REF 2 Binding of adenine to Stx2, the protein toxin from Escherichia coli O157:H7. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2006 Jul 1;62(Pt 7):627-30.

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