SAXSdb — 1jbl

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

CYCLIC TRYPSIN INHIBITOR

OrganismNot specified

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 1–14	Not recorded	No other associated polymer	SOLUTION NMR NMR measurement conditions：pH 4.5；273 K；Ionic strength (raw mmCIF value) 20mM；Pressure ambient NMR measurement conditions：pH 4.5；313 K；Ionic strength (raw mmCIF value) 20mM；Pressure ambient NMR sample composition：1mM SFTI-1 \| 20mM sodium phosphate,pH 4.5, 20% trifluoroethanol, 10% D2O NMR sample composition：1mM SFTI-1 \| 20mM sodium phosphate,pH 4.5, 10% D2O NMR sample composition：1mM SFTI-1 \| 20mM sodium phosphate,pH 4.5, 20% trifluoroethanol, 100% D2O	Resolution not provided

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 1JBL	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1JBN Solution structure of an acyclic permutant of SFTI-1, A trypsin inhibitor from sunflower seeds Deposited 2001-06-06	Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–14（14 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 4.5；273 K；Ionic strength (raw mmCIF value) 20mM；Pressure ambient NMR measurement conditions pH 4.5；313 K；Ionic strength (raw mmCIF value) 20mM；Pressure ambient NMR sample composition 1mM 14/1-lSFTI-1 \| 20mM sodium phosphate, pH4.5, 20% trifluoroethanol, 10%D2O NMR sample composition 1mM 14/1-lSFTI-1 \| 20mM sodium phosphate, pH4.5, 10%D2O NMR sample composition 1mM 14/1-lSFTI-1 \| 20mM sodium phosphate, pH4.5, 20% trifluoroethanol, 80%D2O	Resolution not provided
1SFI High resolution structure of a potent, cyclic protease inhibitor from sunflower seeds Deposited 1998-12-16	Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 1–14（14 aa）	Not recorded	SO4 SULFATE ION × 3 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；pH 8.0	Resolution 1.65 Å R-free 0.204
1T9E NMR solution structure of a disulfide analogue of the cyclic sunflower trypsin inhibitor SFTI-1 Deposited 2004-05-16	Different construct Different mutation/modification Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 40–53（14 aa）	Mutation：C3(ABA), C11(ABA) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 4.5；290 K；Pressure ambient NMR sample composition 10 mM peptide in 0.5 ml solvent \| 90% H2O/10% D2O NMR sample composition 10 mM peptide in 0.5 ml solvent \| 100% D2O	Resolution not provided
2AB9 Discovery, structural determination and processing of the precursor protein that produces the cyclic trypsin inhibitor SFTI-1 Deposited 2005-07-15	Different construct Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 26–56（31 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 4；298 K；Ionic strength (raw mmCIF value) NA；Pressure ambient NMR sample composition approx 1mM pro-SFTI-1, 90% H2O, 10% D2O \| 90% H2O/10% D2O NMR sample composition approx 1mM pro-SFTI-1, 100% D2O \| 100% D2O	Resolution not provided
3P8F Crystal Structure of MT-SP1 in complex with SFTI-1 Deposited 2010-10-13	Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 40–53（14 aa） Fragment：UNP RESIDUES 40-53	Not recorded	GSH Glutathione × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；0.1M Tris.HCl pH 8.0, 22% PEG 8K, 20mM CaCl2, vapor diffusion, hanging drop, temperature 297K	Resolution 2.00 Å R-free 0.245
4ABI Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (PtA)SFTI-1(1,14), that was 1,4-disubstituted with a 1,2,3- trizol to mimic a trans amide bond Deposited 2011-12-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 40–53（14 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1 DMF DIMETHYLFORMAMIDE × 3 GOL GLYCEROL × 7 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions 1.85 M (NH4)2SO4,50 MM TRIS PH 8.5 WITH 60 MG/ML TRYPSIN (SIGMA T1246) IN 0.3 M (NH4)2SO4, 6 MM CACL2, 0.1 M TRIS PH 8.15, 60 MM BENZAMIDINE. TO 10 UL PROTEIN SOL 0.5 UL DIMETHYLFORMAMID WAS ADDED PRIOR CRYSTAL SET UP. CRYSTALS WERE SOAKED WITH PTA-SFTI (ADDED IN LYOPHYLIZED FORM TO THE CRYSTALLIZATION DROP AFTER 2 WEEKS CRYSTAL GROWTH). TOTAL SOAKING TIME 8 DAYS.	Resolution 1.55 Å R-free 0.220
4ABJ Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (IcA)SFTI-1(1,14), that was 1,5-disubstituted with 1,2,3- trizol to mimic a cis amide bond Deposited 2011-12-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 40–53（14 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1 DMF DIMETHYLFORMAMIDE × 1 GOL GLYCEROL × 4 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions 2.0 M (NH4)2SO4,50 MM TRIS PH 8.5 WITH 30 MG/ML TRYPSIN (SIDMA T1246) IN 0.3 M (NH4)2SO4, 6 MM CACL2, 0.1 M TRIS PH 8.15, 60 MM BENZAMIDINE) TO 10 UL PROTEIN SOL 0.5 UL DIMETHYLFORMAMID WAS ADDED PRIOR CRYSTAL SET UP CRYSTALS WERE SOAKED WITH ICA-SFTI (ADDED IN LYOPHYLIZED FORM TO THE CRYSTALLIZATION DROP AFTER 2 WEEKS). TOTAL SOAKING TIME 8 DAYS.	Resolution 1.45 Å R-free 0.204
4HGC Crystal structure of bovine trypsin complexed with sfti-1 analog containing a peptoid residue at position p1 Deposited 2012-10-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 40–53（14 aa） Fragment：unp residues 40-53	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1 GOL GLYCEROL × 5 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；292 K；2.3 M ammonium sulphate, 1 mM benzamidine and 0.1 M Mes, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 1.29 Å R-free 0.157
4K1E Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR Deposited 2013-04-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 40–53（14 aa）	Mutation：modified FCQR	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 LI LITHIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1M lithium sulfate, 0.1M sodium acetate, 30% PEG 8000 , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.30 Å R-free 0.170
4K8Y Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with Sunflower Trypsin Inhibitor (SFTI-1) Deposited 2013-04-19	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 40–53（14 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；293 K；0.2M Lithium Sulfate, 0.1M Sodium Acetate, 20%(w/v) PEG 8000, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.00 Å R-free 0.170
4KEL Atomic resolution crystal structure of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR(N) Deposited 2013-04-25	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 40–53（14 aa）	Mutation：modified FCQR(N)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1M lithium sulfate, 0.1M sodium acetate, 30% PEG 8000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.15 Å R-free 0.163
4XOJ Structure of bovine trypsin in complex with analogues of sunflower inhibitor 1 (SFTI-1) Deposited 2015-01-16	Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 40–52（13 aa） Fragment：UNP residues 40-52	Not recorded	SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 7 CA CALCIUM ION × 1 NA SODIUM ION × 3 NH4 AMMONIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；sodium acetate trihydrate, PEG 8000, ammonium sulphate	Resolution 0.91 Å R-free 0.114
6D3X Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma Deposited 2018-04-17	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 40–53（14 aa） Fragment：UNP residues 40-53	Mutation：T4Y, I7K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；21% PEG4000, 0.1 M magnesium chloride, 0.1 M sodium citrate	Resolution 1.80 Å R-free 0.216
6D3X Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma Deposited 2018-04-17	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 40–53（14 aa） Fragment：UNP residues 40-53	Mutation：T4Y, I7K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；21% PEG4000, 0.1 M magnesium chloride, 0.1 M sodium citrate	Resolution 1.80 Å R-free 0.216
6D3Y Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma Deposited 2018-04-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 40–53（14 aa） Fragment：UNP residues 40-53	Mutation：I7R	SO4 SULFATE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1 M 2-ethanesulfonic acid, 0.15 M ammonium sulfate, 13% PEG4000	Resolution 1.32 Å R-free 0.213
6D3Z Protease SFTI complex Deposited 2018-04-17	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 40–53（14 aa） Fragment：UNP residues 40-53	Mutation：T4Y, I7R, D14N	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.1 M sodium acetate, 1 M sodium formate	Resolution 2.00 Å R-free 0.203
6D40 Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma Deposited 2018-04-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 40–53（14 aa） Fragment：UNP residues 40-53	Mutation：T4Y	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；15% PEG4000, 0.1 M MES, 0.15 M ammonium sulfate	Resolution 1.43 Å R-free 0.210
6U7Q NMR solution structure of SFTI-R10 Deposited 2019-09-03	Different construct Different mutation/modification Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 40–53（14 aa）	Mutation：I10R	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；298 K；Ionic strength (raw mmCIF value) TFA；Pressure Ambient NMR measurement conditions pH 3.5；298 K；Ionic strength (raw mmCIF value) TFA；Pressure Ambient NMR sample composition 1.5 mM SFTI-R10, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
6U7R NMR solution structure of SFTI1 based KLK7 protease inhibitor Deposited 2019-09-03	Different construct Different mutation/modification Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 40–53（14 aa）	Mutation：R2K, T4L, K5N, I7N, D14N	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；298 K；Ionic strength (raw mmCIF value) TFA；Pressure Ambient NMR measurement conditions pH 3.5；298 K；Ionic strength (raw mmCIF value) TFA；Pressure Ambient NMR sample composition 1.5 mM SFTI-KLK7, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
6U7S NMR solution structure of SFTI-1 based plasmin inhibitor Deposited 2019-09-03	Different construct Different mutation/modification Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 40–53（14 aa）	Mutation：T4Y, I7K	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；298 K；Ionic strength (raw mmCIF value) TFA；Pressure Ambient NMR measurement conditions pH 3.5；298 K；Ionic strength (raw mmCIF value) TFA；Pressure Ambient NMR sample composition 1.5 mM SFTI-YKK, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided

19 other PDB entries and 20 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	SFTI1_HELAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–14； UniProt 1–14

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.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1jbl
Deposition date deposition_date	2001-06-05
Structure title title	Solution structure of SFTI-1, A cyclic trypsin inhibitor from sunflower seeds
Keywords keywords	cyclic backbone, 2 beta strands, 1 disulfide bond, SFTI-1, PROTEIN BINDING; PROTEIN BINDING
Experimental Method method	SOLUTION NMR

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

Radius of gyration Rg (Guinier) rg_guinier	5.85 Å
Radius of gyration Rg (electron density) rg_electron	6.99 Å
Forward intensity I(0) i0	13235500.00
Molecular weight molecular_weight	30357.0 kDa
Excluded volume excluded_volume	38108 Å³
Envelope volume envelope_volume	2994 Å³
Hydration-shell volume shell_volume	3812 Å³
Envelope diameter envelope_diameter	24.8 Å
Shell Rg shell_rg	11.92 Å
Envelope Rg envelope_rg	8.12 Å
Shape Rg shape_rg	7.00 Å
Total Rg total_rg	7.19 Å
Total atoms total_atoms	4200
Residues n_residues	280
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	21.3 Å
Rg (real space) rg_real	5.93 Å
Rg uncertainty (real space) rg_real_error	0.38 Å
I(0) (real space) i0_real	1.3240e+07
I(0) uncertainty (real space) i0_real_error	1.3500e+05
Rg (reciprocal space) rg_reciprocal	5.93 Å
I(0) (reciprocal space) i0_reciprocal	13240000.0000
Solution quality estimate total_estimate	0.6896
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	5.7 Å
Skewness Skewness skewness	0.384
Kurtosis Kurtosis kurtosis	-1.089
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	373.7000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.571; Stabil: 0.994; Sysdev: 1.000; Positv: 1.000; Valcen: 0.265; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (1)

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7. Fold Classification (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1jbla_
Class class	j — Peptides
Fold Fold fold	j.83 — Trypsin inhibitor SFTIf-1
Superfamily Superfamily superfamily	j.83.1 — Trypsin inhibitor SFTIf-1
Family Family family	j.83.1.1 — Trypsin inhibitor SFTIf-1

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8. Citations (1)

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Unit-cell length a length_a	1.000 Å
Unit-cell length b length_b	1.000 Å
Unit-cell length c length_c	1.000 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	1

Description description	CYCLIC TRYPSIN INHIBITOR
Molecular weight formula_weight	1535.8 kDa
Source method src_method	nat
Copy count entity_count	1

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	4200

fit	/app/data/saxs_computation/jb/1jbl/1jbl.fit
pddf	/app/data/pr_computation/jb/1jbl/1jbl.pr.out
profile	/app/data/saxs_computation/jb/1jbl/1jbl.dat

Solution structure of SFTI-1, A cyclic trypsin inhibitor from sunflower seeds

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

CYCLIC TRYPSIN INHIBITOR

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

6. Entities and Polymers Entities & Polymers (1)

Entity 1 Entity 1 polymer

Polymer Polymer

7. Fold Classification (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)