1chq

SURPRISING LEADS FOR A CHOLERA TOXIN RECEPTOR BINDING ANTAGONIST; CRYSTALLOGRAPHIC STUDIES OF CTB MUTANTS

Method: X-RAY DIFFRACTION D_max: 72.2 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

CHOLERA TOXIN B PENTAMER

Vibrio cholerae

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein homooligomer Homooligomer Protein × 5 PDB declaration: pentameric（5） Consistent with protein copy count	Chain D； UniProt 29–131 Chain E； UniProt 29–131 Chain F； UniProt 29–131 Chain G； UniProt 29–131 Chain H； UniProt 29–131	Mutation：R35D	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.4；pH 6.4	Resolution 2.10 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 1CHQ	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1CHP SURPRISING LEADS FOR A CHOLERA TOXIN RECEPTOR BINDING ANTAGONIST; CRYSTALLOGRAPHIC STUDIES OF CTB MUTANTS Deposited 1995-02-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Mutation：G33D Mutation：G33D Mutation：G33D Mutation：G33D Mutation：G33D	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；pH 7.5	Resolution 2.00 Å
1CT1 CHOLERA TOXIN B-PENTAMER MUTANT G33R BOUND TO RECEPTOR PENTASACCHARIDE Deposited 1997-06-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Fragment：B-PENTAMER Chain E 22–124（103 aa） Fragment：B-PENTAMER Chain F 22–124（103 aa） Fragment：B-PENTAMER Chain G 22–124（103 aa） Fragment：B-PENTAMER Chain H 22–124（103 aa） Fragment：B-PENTAMER	Mutation：G33R Mutation：G33R Mutation：G33R Mutation：G33R Mutation：G33R	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions PROTEIN, 20 MM TRIS, 1 MM GM1-OS, PH 7.5 200 MM MGCL2, 100 MM CACODYLATE, 19% PEG 1000, 0.2% AGAROSE, PH 7.2	Resolution 2.30 Å R-free 0.250
1FGB TOXIN Deposited 1996-02-21	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.40 Å
1G8Z HIS57ALA MUTANT OF CHOLERA TOXIN B-PENATMER Deposited 2000-11-21	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Mutation：H57A Mutation：H57A Mutation：H57A Mutation：H57A Mutation：H57A	GAL beta-D-galactopyranose × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；298 K；PEG 5000, NaCl, Tris HCl, galactose, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.239
1JR0 CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0011 Deposited 2001-08-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；PEG 3000, NaCl, MgCl2, Tris HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP	Resolution 1.30 Å R-free 0.183
1JR0 CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0011 Deposited 2001-08-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 10 PDB declaration: decameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；PEG 3000, NaCl, MgCl2, Tris HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP	Resolution 1.30 Å R-free 0.183
1RCV Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV1 Deposited 2003-11-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	BV1 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；30% PEG 300, 50 mM NaCl, 100 mM Tris-HCl, and 2.3mM BV1, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K	Resolution 1.60 Å R-free 0.193
1RD9 Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV2 Deposited 2003-11-05	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	BV2 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 P6G HEXAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；38% PEG 300, 50 mM NaCl, 100 mM Tris-HCl, and 2.3mM BV2, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.44 Å R-free 0.184
1RDP Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV3 Deposited 2003-11-05	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	BV3 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 PGE TRIETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；12% PEG 8000, 50 mM NaCl, 100 mM Tris-HCl, 20mM MgCl2, and 2.3mM BV3, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K	Resolution 1.35 Å R-free 0.171
1RF2 Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV4 Deposited 2003-11-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	BV4 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 PGE TRIETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；16% PEG 8000, 50 mM NaCl, 100 mM Tris-HCl, 20mM MgCl2, and 2.3mM BV4, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K	Resolution 1.35 Å R-free 0.174
1S5B Cholera holotoxin with an A-subunit Y30S mutation Form 3 Deposited 2004-01-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；PEG 2000mme, MES, kemptide, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.13 Å R-free 0.224
1S5C Cholera holotoxin with an A-subunit Y30S mutation, Crystal form 1 Deposited 2004-01-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；PEG 2000mme, MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.50 Å R-free 0.262
1S5D Cholera holotoxin with an A-subunit Y30S mutation, Crystal form 2 Deposited 2004-01-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 1 GOL GLYCEROL × 5 GAL beta-D-galactopyranose × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；PEG 3350, sodium citrate, galactose, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.75 Å R-free 0.191
1S5E Cholera holotoxin, Crystal form 1 Deposited 2004-01-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 1 GAL beta-D-galactopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；PEG 3350, magnesium acetate, galactose, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.90 Å R-free 0.205
1S5E Cholera holotoxin, Crystal form 1 Deposited 2004-01-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain J 22–124（103 aa） Chain K 22–124（103 aa） Chain L 22–124（103 aa） Chain M 22–124（103 aa） Chain N 22–124（103 aa）	Not recorded	NA SODIUM ION × 1 GAL beta-D-galactopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；PEG 3350, magnesium acetate, galactose, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.90 Å R-free 0.205
1S5F Cholera holotoxin, Crystal form 2 Deposited 2004-01-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 1 GAL beta-D-galactopyranose × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；PEG 3350, lithium citrate, galactose, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.60 Å R-free 0.260
1S5F Cholera holotoxin, Crystal form 2 Deposited 2004-01-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 1 GAL beta-D-galactopyranose × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；PEG 3350, lithium citrate, galactose, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.60 Å R-free 0.260
1XTC CHOLERA TOXIN Deposited 1996-01-10	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.40 Å
2CHB CHOLERA TOXIN B-PENTAMER COMPLEXED WITH GM1 PENTASACCHARIDE Deposited 1997-06-03	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Fragment：B-PENTAMER Chain E 22–124（103 aa） Fragment：B-PENTAMER Chain F 22–124（103 aa） Fragment：B-PENTAMER Chain G 22–124（103 aa） Fragment：B-PENTAMER Chain H 22–124（103 aa） Fragment：B-PENTAMER	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；200 MM MGCL2 100 MM CACODYLATE 5% PEG 1000 PH 7.5	Resolution 2.00 Å
3CHB CHOLERA TOXIN B-PENTAMER COMPLEXED WITH GM1 PENTASACCHARIDE Deposited 1998-03-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 1–124（124 aa） Fragment：B-PENTAMER Chain E 1–124（124 aa） Fragment：B-PENTAMER Chain F 1–124（124 aa） Fragment：B-PENTAMER Chain G 1–124（124 aa） Fragment：B-PENTAMER Chain H 1–124（124 aa） Fragment：B-PENTAMER	Mutation：H94R Mutation：H94R Mutation：H94R Mutation：H94R Mutation：H94R	UNX UNKNOWN LIGAND × 5 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；SITTING DROP, pH 7.0, vapor diffusion - sitting drop	Resolution 1.25 Å R-free 0.180
5ELC Cholera toxin El Tor B-pentamer in complex with Lewis-y Deposited 2015-11-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain A 22–124（103 aa） Chain B 22–124（103 aa） Chain C 22–124（103 aa） Chain D 22–124（103 aa） Chain E 22–124（103 aa）	Not recorded	CA CALCIUM ION × 10 BCN BICINE × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M Bicine-Tris, 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride	Resolution 1.50 Å R-free 0.260
5ELC Cholera toxin El Tor B-pentamer in complex with Lewis-y Deposited 2015-11-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa） Chain I 22–124（103 aa） Chain J 22–124（103 aa）	Not recorded	FUC alpha-L-fucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M Bicine-Tris, 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride	Resolution 1.50 Å R-free 0.260
5ELE Cholera toxin El Tor B-pentamer in complex with A Lewis-y Deposited 2015-11-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain A 22–124（103 aa） Chain B 22–124（103 aa） Chain C 22–124（103 aa） Chain D 22–124（103 aa） Chain E 22–124（103 aa）	Not recorded	CA CALCIUM ION × 10 FUC alpha-L-fucopyranose × 1 BCN BICINE × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M Bicine-Tris, 9% PEG1000, 9% PEG3350, 9% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride	Resolution 1.60 Å R-free 0.226
5ELE Cholera toxin El Tor B-pentamer in complex with A Lewis-y Deposited 2015-11-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa） Chain I 22–124（103 aa） Chain J 22–124（103 aa）	Not recorded	FUC alpha-L-fucopyranose × 3 1PE PENTAETHYLENE GLYCOL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M Bicine-Tris, 9% PEG1000, 9% PEG3350, 9% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride	Resolution 1.60 Å R-free 0.226
5ELF Cholera toxin El Tor B-pentamer in complex with A-pentasaccharide Deposited 2015-11-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain A 22–124（103 aa） Chain B 22–124（103 aa） Chain C 22–124（103 aa） Chain D 22–124（103 aa） Chain E 22–124（103 aa）	Not recorded	CA CALCIUM ION × 10 BCN BICINE × 10 FUC alpha-L-fucopyranose × 1 GLC alpha-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Bicine-Tris, 9% PEG1000, 9% PEG3350, 9% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride. Microseeding.	Resolution 1.55 Å R-free 0.220
5ELF Cholera toxin El Tor B-pentamer in complex with A-pentasaccharide Deposited 2015-11-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa） Chain I 22–124（103 aa） Chain J 22–124（103 aa）	Not recorded	FUC alpha-L-fucopyranose × 1 GLC alpha-D-glucopyranose × 1 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Bicine-Tris, 9% PEG1000, 9% PEG3350, 9% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride. Microseeding.	Resolution 1.55 Å R-free 0.220
5LZG Cholera toxin El Tor B-pentamer in complex with inhibitor PC262 Deposited 2016-09-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain A 22–124（103 aa） Chain B 22–124（103 aa） Chain C 22–124（103 aa） Chain D 22–124（103 aa） Chain E 22–124（103 aa）	Not recorded	7BN (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 IMD IMIDAZOLE × 2 PEG DI(HYDROXYETHYL)ETHER × 1 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES/Imidazole buffer, pH 6.5, 10% PEG 1000, 10 % PEG 3350, 10 % MPD, 0.03 M divalent cations	Resolution 1.13 Å R-free 0.198
5LZJ Cholera toxin El Tor B-pentamer in complex with inhibitor Laura237 Deposited 2016-09-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain A 22–124（103 aa） Chain B 22–124（103 aa） Chain C 22–124（103 aa） Chain D 22–124（103 aa） Chain E 22–124（103 aa）	Not recorded	SO4 SULFATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 PGE TRIETHYLENE GLYCOL × 2 7BT (~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M MES pH 6, 30% PEG 400, 3% PGA-LM	Resolution 1.20 Å R-free 0.228
8OXS Cholera holotoxin variant (chimera with E. coli heat-labile enterotoxin, 4 C-terminal substitutions) Deposited 2023-05-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 1 GAL beta-D-galactopyranose × 6 GLA alpha-D-galactopyranose × 4 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；Crystallization mix: 20% w/v PEG 6K 0.1 M HEPES pH 7.0 0.2 M NH4Cl Protein storage buffer: 0.05 M Tris/HCl pH 7.5 0.2 M NaCl 0.05 M D-(+)-galactose	Resolution 1.60 Å R-free 0.224
8OXS Cholera holotoxin variant (chimera with E. coli heat-labile enterotoxin, 4 C-terminal substitutions) Deposited 2023-05-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain C 22–124（103 aa） Chain I 22–124（103 aa） Chain J 22–124（103 aa） Chain K 22–124（103 aa） Chain L 22–124（103 aa）	Not recorded	NA SODIUM ION × 1 GAL beta-D-galactopyranose × 4 GLA alpha-D-galactopyranose × 3 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；Crystallization mix: 20% w/v PEG 6K 0.1 M HEPES pH 7.0 0.2 M NH4Cl Protein storage buffer: 0.05 M Tris/HCl pH 7.5 0.2 M NaCl 0.05 M D-(+)-galactose	Resolution 1.60 Å R-free 0.224
8Q6I Cholera holotoxin variant (chimera with E. coli heat-labile enterotoxin, 1 C-terminal substitution) Deposited 2023-08-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 2 GOL GLYCEROL × 11 PEG DI(HYDROXYETHYL)ETHER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293.15 K；Crystallization mix: 20% PEG6000 0.2 M lithium chloride 0.1 M Tris pH 8.0 Protein storage buffer: 0.05 M Tris/HCl pH 7.5 0.2 M NaCl	Resolution 1.60 Å R-free 0.222
8QRE Cholera holotoxin (wildtype) Deposited 2023-10-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	NA SODIUM ION × 2 GAL beta-D-galactopyranose × 6 GOL GLYCEROL × 7 ACT ACETATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；293.15 K；Crystallization mix: 0.125 M Magnesium acetate 24% PEG 3350 300 mM galactose (in protein storage buffer) Protein storage buffer: 50 mM Tris pH 7.4 200 mM NaCl 1 mM EDTA 3 mM sodium azide	Resolution 2.30 Å R-free 0.263
8QRE Cholera holotoxin (wildtype) Deposited 2023-10-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain C 22–124（103 aa） Chain I 22–124（103 aa） Chain J 22–124（103 aa） Chain K 22–124（103 aa） Chain L 22–124（103 aa）	Not recorded	NA SODIUM ION × 2 GAL beta-D-galactopyranose × 4 GOL GLYCEROL × 7 ACT ACETATE ION × 1 GLA alpha-D-galactopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；293.15 K；Crystallization mix: 0.125 M Magnesium acetate 24% PEG 3350 300 mM galactose (in protein storage buffer) Protein storage buffer: 50 mM Tris pH 7.4 200 mM NaCl 1 mM EDTA 3 mM sodium azide	Resolution 2.30 Å R-free 0.263
9EWF Cholera toxin B subunit in complex with fluorinated GM1 Deposited 2024-04-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain A 22–124（103 aa） Chain B 22–124（103 aa） Chain C 22–124（103 aa） Chain I 22–124（103 aa） Chain J 22–124（103 aa）	Not recorded	A1H7V (2R,3S,4S,5R,6R)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MES/Imidazole pH 7.5, 0.03M MgCl2, 0.03M CaCl2, 16% PEG1000, 12% PEG3350 and 10% MPD	Resolution 2.10 Å R-free 0.221
9EWF Cholera toxin B subunit in complex with fluorinated GM1 Deposited 2024-04-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 5 PDB declaration: pentameric	Chain D 22–124（103 aa） Chain E 22–124（103 aa） Chain F 22–124（103 aa） Chain G 22–124（103 aa） Chain H 22–124（103 aa）	Not recorded	A1H7V (2R,3S,4S,5R,6R)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MES/Imidazole pH 7.5, 0.03M MgCl2, 0.03M CaCl2, 16% PEG1000, 12% PEG3350 and 10% MPD	Resolution 2.10 Å R-free 0.221

26 other PDB entries and 35 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	CHTB_VIBCH
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain D； PDBConstruct 1–103； UniProt 29–131 Author chain E； PDBConstruct 1–103； UniProt 29–131 Author chain F； PDBConstruct 1–103； UniProt 29–131 Author chain G； PDBConstruct 1–103； UniProt 29–131 Author chain H； PDBConstruct 1–103； UniProt 29–131

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1chq
Deposition date deposition_date	1995-02-15
Structure title title	SURPRISING LEADS FOR A CHOLERA TOXIN RECEPTOR BINDING ANTAGONIST; CRYSTALLOGRAPHIC STUDIES OF CTB MUTANTS
Keywords keywords	TOXIN; TOXIN
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	24.51 Å
Radius of gyration Rg (electron density) rg_electron	23.17 Å
Forward intensity I(0) i0	55066300.00
Molecular weight molecular_weight	57170.0 kDa
Excluded volume excluded_volume	71264 Å³
Envelope volume envelope_volume	84813 Å³
Hydration-shell volume shell_volume	29509 Å³
Envelope diameter envelope_diameter	70.6 Å
Shell Rg shell_rg	30.86 Å
Envelope Rg envelope_rg	22.94 Å
Shape Rg shape_rg	23.20 Å
Total Rg total_rg	23.89 Å
Total atoms total_atoms	4010
Residues n_residues	515
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	72.2 Å
Rg (real space) rg_real	24.32 Å
Rg uncertainty (real space) rg_real_error	0.26 Å
I(0) (real space) i0_real	5.5070e+07
I(0) uncertainty (real space) i0_real_error	6.2900e+05
Rg (reciprocal space) rg_reciprocal	24.37 Å
I(0) (reciprocal space) i0_reciprocal	55070000.0000
Solution quality estimate total_estimate	0.7438
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	69.9 Å
Skewness Skewness skewness	0.089
Kurtosis Kurtosis kurtosis	-0.603
Angular range angular_range	— – 0.3250 Å⁻¹
Current regularization parameter α current_alpha	0.0001
Highest regularization parameter α highest_alpha	24120000.0000
Real-space data points n_real_points	64
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.968; Stabil: 1.000; Sysdev: 0.264; Positv: 1.000; Valcen: 0.988; Smooth: 0.980

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 10 domains

SCOP 2.08 (5 domains)

Domain ID domain_id	d1chqd_
Class class	b — All beta proteins
Fold Fold fold	b.40 — OB-fold
Superfamily Superfamily superfamily	b.40.2 — Bacterial enterotoxins
Family Family family	b.40.2.1 — Bacterial AB5 toxins, B-subunits

Domain ID domain_id	d1chqe_
Class class	b — All beta proteins
Fold Fold fold	b.40 — OB-fold
Superfamily Superfamily superfamily	b.40.2 — Bacterial enterotoxins
Family Family family	b.40.2.1 — Bacterial AB5 toxins, B-subunits

Domain ID domain_id	d1chqf_
Class class	b — All beta proteins
Fold Fold fold	b.40 — OB-fold
Superfamily Superfamily superfamily	b.40.2 — Bacterial enterotoxins
Family Family family	b.40.2.1 — Bacterial AB5 toxins, B-subunits

Domain ID domain_id	d1chqg_
Class class	b — All beta proteins
Fold Fold fold	b.40 — OB-fold
Superfamily Superfamily superfamily	b.40.2 — Bacterial enterotoxins
Family Family family	b.40.2.1 — Bacterial AB5 toxins, B-subunits

Domain ID domain_id	d1chqh_
Class class	b — All beta proteins
Fold Fold fold	b.40 — OB-fold
Superfamily Superfamily superfamily	b.40.2 — Bacterial enterotoxins
Family Family family	b.40.2.1 — Bacterial AB5 toxins, B-subunits

CATH v4.4 (5 domains)

Domain ID domain_id	1chqD00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily	110 —

Domain ID domain_id	1chqE00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily	110 —

Domain ID domain_id	1chqF00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily	110 —

Domain ID domain_id	1chqG00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily	110 —

Domain ID domain_id	1chqH00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily	110 —

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8. Citations (3)

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Unit-cell length a length_a	102.600 Å
Unit-cell length b length_b	67.390 Å
Unit-cell length c length_c	98.810 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	131.63 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	20

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	2.100 Å
Low-resolution limit resolution_low	12.000 Å
R factor r_factor	—
R_work r_work	0.2080
R_free r_free	—

Description description	CHOLERA TOXIN B PENTAMER
Molecular weight formula_weight	11581.2 kDa
Mutation mutation	R35D
Source method src_method	man
Copy count entity_count	5

Polymer type type	polypeptide(L)
Chain IDs strand_id	D,E,F,G,H
Atom count atom_count	4115

SURPRISING LEADS FOR A CHOLERA TOXIN RECEPTOR BINDING ANTAGONIST; CRYSTALLOGRAPHIC STUDIES OF CTB MUTANTS

1. Protein Identity and Related Structures Protein Identity & Related Structures

CHOLERA TOXIN B PENTAMER

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

6. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 water

7. Fold Classification (SCOP + CATH) 10 domains

SCOP 2.08 (5 domains)

CATH v4.4 (5 domains)

8. Citations (3)

9. Files and Curves (10)

Files (7)

Curves (3)

来源生物 organism	Vibrio cholerae
NCBI Class编号 ncbi_taxonomy_id	666
宿主生物 host_organism	Escherichia coli

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	105

fit	/app/data/saxs_computation/ch/1chq/1chq.fit
pddf	/app/data/pr_computation/ch/1chq/1chq.pr.out
profile	/app/data/saxs_computation/ch/1chq/1chq.dat