2et2

Crystal structure of an Asn to Ala mutant of Winged Bean Chymotrypsin Inhibitor protein

Method: X-RAY DIFFRACTION D_max: 51.9 Å Quality: GOOD

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

Chymotrypsin inhibitor 3

Psophocarpus tetragonolobus

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 25–207	Mutation：N17A	NI NICKEL (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；25.5% PEG 8K, 0.17 M Ammonium Sulphate, 15% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K	Resolution 2.10 Å R-free 0.275
2	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 25–207	Mutation：N17A	NI NICKEL (II) ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；25.5% PEG 8K, 0.17 M Ammonium Sulphate, 15% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K	Resolution 2.10 Å R-free 0.275

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 2ET2	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1EYL STRUCTURE OF A RECOMBINANT WINGED BEAN CHYMOTRYPSIN INHIBITOR Deposited 2000-05-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Not recorded	SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.4；277 K；ammonium sulfate, sodium acetate, pH 5.4, VAPOR DIFFUSION, temperature 277.0K	Resolution 1.90 Å R-free 0.246
1EYL STRUCTURE OF A RECOMBINANT WINGED BEAN CHYMOTRYPSIN INHIBITOR Deposited 2000-05-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Not recorded	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.4；277 K；ammonium sulfate, sodium acetate, pH 5.4, VAPOR DIFFUSION, temperature 277.0K	Resolution 1.90 Å R-free 0.246
1EYL STRUCTURE OF A RECOMBINANT WINGED BEAN CHYMOTRYPSIN INHIBITOR Deposited 2000-05-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Not recorded	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.4；277 K；ammonium sulfate, sodium acetate, pH 5.4, VAPOR DIFFUSION, temperature 277.0K	Resolution 1.90 Å R-free 0.246
1FMZ CRYSTAL STRUCTURE OF A MUTANT WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN, N14K. Deposited 2000-08-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：N14K	SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；Ammonium sulfate, Sodium acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K	Resolution 2.05 Å R-free 0.253
1FMZ CRYSTAL STRUCTURE OF A MUTANT WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN, N14K. Deposited 2000-08-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Mutation：N14K	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；Ammonium sulfate, Sodium acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K	Resolution 2.05 Å R-free 0.253
1FMZ CRYSTAL STRUCTURE OF A MUTANT WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN, N14K. Deposited 2000-08-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Mutation：N14K	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；Ammonium sulfate, Sodium acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K	Resolution 2.05 Å R-free 0.253
1FN0 STRUCTURE OF A MUTANT WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN, N14D. Deposited 2000-08-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：N14D	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；Ammonium sulfate, Sodium acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K	Resolution 2.00 Å R-free 0.287
1FN0 STRUCTURE OF A MUTANT WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN, N14D. Deposited 2000-08-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Mutation：N14D	SO4 SULFATE ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；Ammonium sulfate, Sodium acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K	Resolution 2.00 Å R-free 0.287
1FN0 STRUCTURE OF A MUTANT WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN, N14D. Deposited 2000-08-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Mutation：N14D	SO4 SULFATE ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；Ammonium sulfate, Sodium acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K	Resolution 2.00 Å R-free 0.287
1WBC CRYSTALLIZATION AND PRELIMINARY X-RAY STUDIES OF PSOPHOCARPIN B1, A CHYMOTRYPSIN INHIBITOR FROM WINGED BEAN SEEDS Deposited 1995-11-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.95 Å
1XG6 The crystal structure of the P1 mutant (Leu to Arg)of a Winged bean chymotrypsin inhibitor(Kunitz)solved at 2.15A resolution Deposited 2004-09-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：L68R	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.15 Å R-free 0.236
2BEA Crystal structure of Asn14 to Gly mutant of WCI Deposited 2005-10-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：N14G	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.35 Å R-free 0.263
2BEA Crystal structure of Asn14 to Gly mutant of WCI Deposited 2005-10-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 25–207（183 aa）	Mutation：N14G	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.35 Å R-free 0.263
2BEB X-ray structure of Asn to Thr mutant of Winged Bean Chymotrypsin inhibitor Deposited 2005-10-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：N17T	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；5% PEG 4000, 50 mM Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K	Resolution 2.81 Å R-free 0.254
2BEB X-ray structure of Asn to Thr mutant of Winged Bean Chymotrypsin inhibitor Deposited 2005-10-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 25–207（183 aa）	Mutation：N17T	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；5% PEG 4000, 50 mM Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K	Resolution 2.81 Å R-free 0.254
2ESU Crystal structure of Asn to Gln mutant of Winged Bean Chymotrypsin Inhibitor protein Deposited 2005-10-27	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：N17Q	NI NICKEL (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；25.4% PEG 8000, 0.17M Ammonium Sulphate, 15% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K	Resolution 1.94 Å R-free 0.238
2ESU Crystal structure of Asn to Gln mutant of Winged Bean Chymotrypsin Inhibitor protein Deposited 2005-10-27	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Mutation：N17Q	NI NICKEL (II) ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；25.4% PEG 8000, 0.17M Ammonium Sulphate, 15% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K	Resolution 1.94 Å R-free 0.238
2QYI Crystal structure of a binary complex between an engineered trypsin inhibitor and Bovine trypsin Deposited 2007-08-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 25–207（183 aa） Chain D 25–207（183 aa）	Mutation：L68R Mutation：L68R	CA CALCIUM ION × 2 NI NICKEL (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；30% Jefamine, VAPOR DIFFUSION, temperature 293K	Resolution 2.60 Å R-free 0.268
2WBC REFINED CRYSTAL STRUCTURE (2.3 ANGSTROM) OF A WINGED BEAN CHYMOTRYPSIN INHIBITOR AND LOCATION OF ITS SECOND REACTIVE SITE Deposited 1997-11-26	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；PROTEIN WAS CRYSTALLIZED BY HANGING DROP VAPOUR DIFFUSION FROM 25% AMM. SULPHATE IN TRIS-HCL, 10MM NA ACETATE,400 MM NACL AT PH 5.4 AGAINST 25% AMM. SULPHATE,60MM NA ACETATE AT 4 DEGREE CENTIGRADE., vapor diffusion - hanging drop, temperature 277K	Resolution 2.30 Å R-free 0.241
3I29 Crystal structure of a binary complex between an mutant trypsin inhibitor with bovine trypsin Deposited 2009-06-29	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 25–207（183 aa）	Mutation：F64Y, L65R	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.287
3I2A Crystal structure of a chimeric trypsin inhibitor protein STI(L)-WCI(S) Deposited 2009-06-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa） Chain B 25–207（183 aa）	Mutation：Q66P, F67Y, L68R, S69I, L70R,Q66P, F67Y, L68R, S69I, L70R, Q266P, F267Y, L268R, S269I, L270R Mutation：Q66P, F67Y, L68R, S69I, L70R,Q66P, F67Y, L68R, S69I, L70R, Q266P, F267Y, L268R, S269I, L270R	CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.289
3I2X Crystal structure of a chimeric trypsin inhibitor having reactive site loop of ETI on the scaffold of WCI Deposited 2009-06-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：Q66P, F67L, L68R, L70A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 6000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.85 Å R-free 0.285
3I2X Crystal structure of a chimeric trypsin inhibitor having reactive site loop of ETI on the scaffold of WCI Deposited 2009-06-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 25–207（183 aa）	Mutation：Q66P, F67L, L68R, L70A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 6000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.85 Å R-free 0.285
3QYD Crystal structure of a recombinant chimeric trypsin inhibitor Deposited 2011-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–201（177 aa）	Mutation：Q66R, F67L, L68R, L70A, A79R, L118Y	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；35% PEG, 0.1M Tris, 5% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.97 Å R-free 0.270
3QYD Crystal structure of a recombinant chimeric trypsin inhibitor Deposited 2011-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 25–201（177 aa）	Mutation：Q66R, F67L, L68R, L70A, A79R, L118Y	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；35% PEG, 0.1M Tris, 5% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.97 Å R-free 0.270
3QYD Crystal structure of a recombinant chimeric trypsin inhibitor Deposited 2011-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 25–201（177 aa）	Mutation：Q66R, F67L, L68R, L70A, A79R, L118Y	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；35% PEG, 0.1M Tris, 5% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.97 Å R-free 0.270
3VEQ A binary complex betwwen bovine pancreatic trypsin and a engineered mutant trypsin inhibitor Deposited 2012-01-09	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Mutation：L668A	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.25 Å R-free 0.274
4H9W crystal structure of a METHIONINE mutant of WCI Deposited 2012-09-25	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Mutation：W91M	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；277 K；0.3M AMS, 5% GLYCEROL, 25% PEG 6K, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.50 Å R-free 0.257
4HA2 Crystal structure ofa phenyl alanine 91 mutant of WCI Deposited 2012-09-25	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Not recorded	NI NICKEL (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；5%PEG 6K, 10%GLYCEROL, 0.1M CITRIC ACID, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.90 Å R-free 0.282
4HA2 Crystal structure ofa phenyl alanine 91 mutant of WCI Deposited 2012-09-25	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 25–207（183 aa）	Not recorded	NI NICKEL (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；5%PEG 6K, 10%GLYCEROL, 0.1M CITRIC ACID, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.90 Å R-free 0.282
4TLP Crystal structure of a alanine91 mutant of WCI Deposited 2014-05-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 26–200（175 aa） Fragment：UNP residues 26-200	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；30% PEG6000, 0.1M Sodium Citrate	Resolution 1.90 Å R-free 0.205
4WBC 2.13 A STRUCTURE OF A KUNITZ-TYPE WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN Deposited 1999-03-04	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–207（183 aa）	Not recorded	SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；PROTEIN WAS CRYSTALLIZED BY HANGING DROP VAPOUR DIFFUSION FROM 25% AMM. SULPHATE IN TRIS-HCL, 10MM NA ACETATE, 400 MM NACL AT PH 5.4 AGAINST 25% AMM. SULPHATE,60MM NA ACETATE AT 4 DEG. C. CRYSTALS WERE THEN TRANSFERED TO 25% GLYCEROL (CRYOPROTECTANT) IN 25% AMM. SULPHATE, 10MM NA ACETATE BUFFER AT PH 5.4, BEFORE FLASH COOLING.	Resolution 2.14 Å R-free 0.257
4WBC 2.13 A STRUCTURE OF A KUNITZ-TYPE WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN Deposited 1999-03-04	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Not recorded	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；PROTEIN WAS CRYSTALLIZED BY HANGING DROP VAPOUR DIFFUSION FROM 25% AMM. SULPHATE IN TRIS-HCL, 10MM NA ACETATE, 400 MM NACL AT PH 5.4 AGAINST 25% AMM. SULPHATE,60MM NA ACETATE AT 4 DEG. C. CRYSTALS WERE THEN TRANSFERED TO 25% GLYCEROL (CRYOPROTECTANT) IN 25% AMM. SULPHATE, 10MM NA ACETATE BUFFER AT PH 5.4, BEFORE FLASH COOLING.	Resolution 2.14 Å R-free 0.257
4WBC 2.13 A STRUCTURE OF A KUNITZ-TYPE WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN Deposited 1999-03-04	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–207（183 aa）	Not recorded	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；PROTEIN WAS CRYSTALLIZED BY HANGING DROP VAPOUR DIFFUSION FROM 25% AMM. SULPHATE IN TRIS-HCL, 10MM NA ACETATE, 400 MM NACL AT PH 5.4 AGAINST 25% AMM. SULPHATE,60MM NA ACETATE AT 4 DEG. C. CRYSTALS WERE THEN TRANSFERED TO 25% GLYCEROL (CRYOPROTECTANT) IN 25% AMM. SULPHATE, 10MM NA ACETATE BUFFER AT PH 5.4, BEFORE FLASH COOLING.	Resolution 2.14 Å R-free 0.257

19 other PDB entries and 34 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	ICW3_PSOTE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 4–186； UniProt 25–207

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	2et2
Deposition date deposition_date	2005-10-27
Structure title title	Crystal structure of an Asn to Ala mutant of Winged Bean Chymotrypsin Inhibitor protein
Keywords keywords	Beta trefoil, mutation, scaffold, HYDROLASE INHIBITOR; HYDROLASE INHIBITOR
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	16.99 Å
Radius of gyration Rg (electron density) rg_electron	15.38 Å
Forward intensity I(0) i0	7300920.00
Molecular weight molecular_weight	19503.0 kDa
Excluded volume excluded_volume	24375 Å³
Envelope volume envelope_volume	28431 Å³
Hydration-shell volume shell_volume	15279 Å³
Envelope diameter envelope_diameter	50.6 Å
Shell Rg shell_rg	21.60 Å
Envelope Rg envelope_rg	15.79 Å
Shape Rg shape_rg	15.36 Å
Total Rg total_rg	16.58 Å
Total atoms total_atoms	1372
Residues n_residues	175
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	51.9 Å
Rg (real space) rg_real	16.86 Å
Rg uncertainty (real space) rg_real_error	0.20 Å
I(0) (real space) i0_real	7.3010e+06
I(0) uncertainty (real space) i0_real_error	8.3340e+04
Rg (reciprocal space) rg_reciprocal	16.87 Å
I(0) (reciprocal space) i0_reciprocal	7301000.0000
Solution quality estimate total_estimate	0.8945
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	23.2 Å
Skewness Skewness skewness	0.053
Kurtosis Kurtosis kurtosis	-0.410
Angular range angular_range	— – 0.4700 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1611000.0000
Real-space data points n_real_points	77
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.893; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.978; Smooth: 0.967

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Chymotrypsin inhibitor 3
Molecular weight formula_weight	20631.3 kDa
Mutation mutation	N17A
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	1589

MEFDDDLVDAEGNLVEAGGTYYLLPHIWAHGGGIETAKTGNEPCPLTVVRSPNEVSKGEPIRISSQFLSLFIPRGSLVALGFANPPSCAASPWWTVVDSPQGPAVKLSQQKLPEKDILVFKFEKVSHSNIHVYKLLYCQHDEEDVKCDQYIGIHRDRNGNRRLVVTEENPLELVLLKAKSETASSH

来源 Source

来源生物 organism	Psophocarpus tetragonolobus
通用名 common_name	winged bean
NCBI Class编号 ncbi_taxonomy_id	3891
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	NICKEL (II) ION
Molecular weight formula_weight	58.7 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	217

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d2et2a_
Class class	b — All beta proteins
Fold Fold fold	b.42 — beta-Trefoil
Superfamily Superfamily superfamily	b.42.4 — STI-like
Family Family family	b.42.4.1 — Kunitz (STI) inhibitors

CATH v4.4 (1 domains)

Domain ID domain_id	2et2A00
Class class	2 — Mainly Beta
Architecture architecture	80 — Trefoil
Topology topology	10 — Trefoil (Acidic Fibroblast Growth Factor, subunit A)
Homologous superfamily homologous superfamily	50 —

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8. Citations (3)

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Unit-cell length a length_a	60.393 Å
Unit-cell length b length_b	60.393 Å
Unit-cell length c length_c	212.180 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	12

Space group space_group	P 61 2 2
Space-group number int_tables_number	178
Crystal system crystal_system	—

Resolution resolution	2.100 Å
Low-resolution limit resolution_low	19.930 Å
R factor r_factor	0.2270
R_work r_work	0.2270
R_free r_free	0.2750

fit	/app/data/saxs_computation/et/2et2/2et2.fit
pddf	/app/data/pr_computation/et/2et2/2et2.pr.out
profile	/app/data/saxs_computation/et/2et2/2et2.dat