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- PDB-7vhe: Crystal structure of the STX2a complexed with RRRA peptide -

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Basic information

Entry
Database: PDB / ID: 7vhe
TitleCrystal structure of the STX2a complexed with RRRA peptide
Components
  • RRRA peptide
  • Shiga toxin 2 B subunit
  • rRNA N-glycosylase
KeywordsTOXIN / Shiga Toxin
Function / homology
Function and homology information


hemolysis by symbiont of host erythrocytes / rRNA N-glycosylase / rRNA N-glycosylase activity / metabolic process / toxin activity / negative regulation of translation / extracellular region
Similarity search - Function
Shiga-like toxin, subunit A / Shiga-like toxin, beta subunit / Shiga-like toxin beta subunit / Enterotoxin / Ribosome-inactivating protein conserved site / Shiga/ricin ribosomal inactivating toxins active site signature. / Ribosome-inactivating protein / Ribosome-inactivating protein, subdomain 1 / Ribosome-inactivating protein, subdomain 2 / Ribosome-inactivating protein superfamily / Ribosome inactivating protein
Similarity search - Domain/homology
3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE / Shiga toxin 2 B subunit / rRNA N-glycosylase
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsSenda, M. / Takahashi, M. / Nishikawa, K. / Senda, T.
Funding support Japan, 1items
OrganizationGrant numberCountry
Japan Agency for Medical Research and Development (AMED)JP20am0101071 Japan
CitationJournal: Sci Rep / Year: 2022
Title: A unique peptide-based pharmacophore identifies an inhibitory compound against the A-subunit of Shiga toxin.
Authors: Watanabe-Takahashi, M. / Senda, M. / Yoshino, R. / Hibino, M. / Hama, S. / Terada, T. / Shimizu, K. / Senda, T. / Nishikawa, K.
History
DepositionSep 22, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 20, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: rRNA N-glycosylase
B: Shiga toxin 2 B subunit
C: Shiga toxin 2 B subunit
D: Shiga toxin 2 B subunit
E: Shiga toxin 2 B subunit
F: Shiga toxin 2 B subunit
G: RRRA peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)73,80712
Polymers72,9107
Non-polymers8975
Water7,134396
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: homology
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14150 Å2
ΔGint-17 kcal/mol
Surface area22010 Å2
MethodPISA
Unit cell
Length a, b, c (Å)146.093, 146.093, 60.792
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number169
Space group name H-MP61
Symmetry operation#1: x,y,z
#2: x-y,x,z+1/6
#3: y,-x+y,z+5/6
#4: -y,x-y,z+1/3
#5: -x+y,-x,z+2/3
#6: -x,-y,z+1/2

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Components

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Protein , 2 types, 6 molecules ABCDEF

#1: Protein rRNA N-glycosylase / Shiga toxin 2 A subunit


Mass: 33228.215 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: stx2a / Production host: Escherichia coli (E. coli) / References: UniProt: Q8XBV2, rRNA N-glycosylase
#2: Protein
Shiga toxin 2 B subunit


Mass: 7824.590 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: stxII, stx2B, stx2B_2, stx2dB, stx2vB, stxB2, vtx2B / Production host: Escherichia coli (E. coli) / References: UniProt: Q7DJJ2

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Protein/peptide , 1 types, 1 molecules G

#3: Protein/peptide RRRA peptide


Mass: 558.682 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 3 types, 401 molecules

#4: Chemical
ChemComp-1PS / 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE / 1-(3-SULFOPROPYL) PYRIDINIUM / PPS


Mass: 201.243 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C8H11NO3S
#5: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C3H8O3
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 396 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.64 Å3/Da / Density % sol: 53.34 %
Crystal growTemperature: 293 K / Method: vapor diffusion / Details: 4 M Sodium Formate, 100mM MES pH 6.5, 50 mM PPS

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Data collection

DiffractionMean temperature: 95 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-1A / Wavelength: 1.1 Å
DetectorType: DECTRIS EIGER X 4M / Detector: PIXEL / Date: Feb 4, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 1.9→47.82 Å / Num. obs: 55285 / % possible obs: 94.7 % / Redundancy: 18.5 % / Biso Wilson estimate: 16.28 Å2 / Net I/σ(I): 10.7
Reflection shellResolution: 1.9→1.94 Å / Mean I/σ(I) obs: 3

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Processing

Software
NameVersionClassification
PHENIX1.19_4092refinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7D6R

7d6r


Resolution: 1.9→46.73 Å / SU ML: 0.233 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.15
Stereochemistry target values: GEOSTD + MONOMER LIBRARY + CDL V1.2
RfactorNum. reflection% reflection
Rfree0.237 2822 5.11 %
Rwork0.193 --
obs0.195 55253 94.5 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 21.03 Å2
Refinement stepCycle: LAST / Resolution: 1.9→46.73 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4926 0 58 396 5380
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0075085
X-RAY DIFFRACTIONf_angle_d0.9356892
X-RAY DIFFRACTIONf_dihedral_angle_d6.828714
X-RAY DIFFRACTIONf_chiral_restr0.058778
X-RAY DIFFRACTIONf_plane_restr0.009887
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.9-1.930.29471850.23252675X-RAY DIFFRACTION100
1.93-1.970.27281390.21262763X-RAY DIFFRACTION100
1.97-2.010.27981600.20482769X-RAY DIFFRACTION100
2.01-2.050.26921460.20012751X-RAY DIFFRACTION100
2.05-2.090.22531320.19442781X-RAY DIFFRACTION100
2.09-2.140.21411480.19132745X-RAY DIFFRACTION100
2.14-2.190.24511350.19032776X-RAY DIFFRACTION100
2.19-2.250.2371570.1912749X-RAY DIFFRACTION100
2.25-2.320.22881590.18312755X-RAY DIFFRACTION100
2.32-2.390.25761370.19042728X-RAY DIFFRACTION99
2.39-2.480.25841910.19532688X-RAY DIFFRACTION98
2.48-2.580.24341610.19542708X-RAY DIFFRACTION98
2.58-2.70.23661350.20222693X-RAY DIFFRACTION98
2.7-2.840.23291340.20322708X-RAY DIFFRACTION96
2.84-3.020.22571430.20122603X-RAY DIFFRACTION93
3.02-3.250.25051170.1962571X-RAY DIFFRACTION92
3.25-3.580.23631170.19462400X-RAY DIFFRACTION85
3.58-4.090.20561210.17422225X-RAY DIFFRACTION80
4.09-5.150.1988920.16022146X-RAY DIFFRACTION75
5.16-46.730.22571130.20782197X-RAY DIFFRACTION76

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