SAXSdb — 2eti

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

TRYPSIN INHIBITOR II

Ecballium elaterium

UniProt P12071

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 1–28	Not recorded	No other associated polymer	SOLUTION NMR mmCIF provides none of the parsed experimental conditions	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 2ETI	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1H9H COMPLEX OF EETI-II WITH PORCINE TRYPSIN Deposited 2001-03-12	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 1–30（30 aa）	Mutation：YES	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.7；pH 6.70	Resolution 1.50 Å R-free 0.276
1H9I COMPLEX OF EETI-II MUTANT WITH PORCINE TRYPSIN Deposited 2001-03-12	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 1–30（30 aa）	Mutation：YES	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.7；pH 6.70	Resolution 1.90 Å R-free 0.175
1W7Z Crystal structure of the free (uncomplexed) Ecballium elaterium trypsin inhibitor (EETI-II) Deposited 2004-09-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–31（31 aa） Chain B 1–31（31 aa） Chain C 1–31（31 aa） Chain D 1–31（31 aa） Chain E 1–31（31 aa） Chain F 1–31（31 aa）	Not recorded	NA SODIUM ION × 3 FMT FORMIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.6；2M NA-FORMATE 0.1 M NA-ACETATE PH 4.6	Resolution 1.67 Å R-free 0.235
1W7Z Crystal structure of the free (uncomplexed) Ecballium elaterium trypsin inhibitor (EETI-II) Deposited 2004-09-14	Different construct Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 1–31（31 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.6；2M NA-FORMATE 0.1 M NA-ACETATE PH 4.6	Resolution 1.67 Å R-free 0.235
1W7Z Crystal structure of the free (uncomplexed) Ecballium elaterium trypsin inhibitor (EETI-II) Deposited 2004-09-14	Different construct Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 1–31（31 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.6；2M NA-FORMATE 0.1 M NA-ACETATE PH 4.6	Resolution 1.67 Å R-free 0.235
2C4B Inhibitor cystine knot protein McoEeTI fused to the catalytically inactive barnase mutant H102A Deposited 2005-10-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 16–29（14 aa）	Mutation：YES	2PE NONAETHYLENE GLYCOL × 2 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 4 FMT FORMIC ACID × 2 SO4 SULFATE ION × 7 UNX UNKNOWN LIGAND × 15	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；1.3 M AMMONIUM SULPHATE, 7% PEG400 (V/V), 0.1 M MES PH 6.5 AS RESERVOIR SOLUTION. DROPLETS MIXED FROM 8 UL PROTEIN (30 MG/ML) AND 4 UL RESERVOIR. SITTING DROP VAPOR DIFFUSION. 4 DEG. C.	Resolution 1.30 Å R-free 0.164
2C4B Inhibitor cystine knot protein McoEeTI fused to the catalytically inactive barnase mutant H102A Deposited 2005-10-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain B 16–29（14 aa）	Mutation：YES	2PE NONAETHYLENE GLYCOL × 2 EDO 1,2-ETHANEDIOL × 6 FMT FORMIC ACID × 1 SO4 SULFATE ION × 10 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；1.3 M AMMONIUM SULPHATE, 7% PEG400 (V/V), 0.1 M MES PH 6.5 AS RESERVOIR SOLUTION. DROPLETS MIXED FROM 8 UL PROTEIN (30 MG/ML) AND 4 UL RESERVOIR. SITTING DROP VAPOR DIFFUSION. 4 DEG. C.	Resolution 1.30 Å R-free 0.164
2IT7 Solution structure of the squash trypsin inhibitor EETI-II Deposited 2006-10-19	Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–28（28 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 2.7；285 K；Pressure 1 NMR measurement conditions pH 2.7；300 K；Pressure 1 NMR sample composition 4mM EETI-II, 90% H2O, 10% D2O \| 90% H2O/10% D2O NMR sample composition 4mM EETI-II, D2O \| D2O	Resolution not provided
2LET AN 1H NMR DETERMINATION OF THE THREE DIMENSIONAL STRUCTURES OF MIRROR IMAGE FORMS OF A LEU-5 VARIANT OF THE TRYPSIN INHIBITOR ECBALLIUM ELATERIUM (EETI-II) Deposited 1994-01-04	Parsed fields agree	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–28（28 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided

6 other PDB entries and 9 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	ITR2_ECBEL
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–28； UniProt 1–28

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	2eti
Deposition date deposition_date	1991-07-15
Structure title title	USE OF RESTRAINED MOLECULAR DYNAMICS IN WATER TO DETERMINE THREE-DIMENSIONAL PROTEIN STRUCTURE: PREDICTION OF THE THREE-DIMENSIONAL STRUCTURE OF ECBALLIUM ELATERIUM TRYPSIN INHIBITOR II
Keywords keywords	PROTEIN INHIBITOR; PROTEIN INHIBITOR
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	8.67 Å
Radius of gyration Rg (electron density) rg_electron	7.58 Å
Forward intensity I(0) i0	301146.00
Molecular weight molecular_weight	2905.0 kDa
Excluded volume excluded_volume	3454 Å³
Envelope volume envelope_volume	3700 Å³
Hydration-shell volume shell_volume	4512 Å³
Envelope diameter envelope_diameter	26.9 Å
Shell Rg shell_rg	12.26 Å
Envelope Rg envelope_rg	8.08 Å
Shape Rg shape_rg	7.61 Å
Total Rg total_rg	9.11 Å
Total atoms total_atoms	382
Residues n_residues	28
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	29.7 Å
Rg (real space) rg_real	8.66 Å
Rg uncertainty (real space) rg_real_error	0.28 Å
I(0) (real space) i0_real	3.0110e+05
I(0) uncertainty (real space) i0_real_error	3.1580e+03
Rg (reciprocal space) rg_reciprocal	8.66 Å
I(0) (reciprocal space) i0_reciprocal	301100.0000
Solution quality estimate total_estimate	0.8637
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	10.5 Å
Skewness Skewness skewness	0.369
Kurtosis Kurtosis kurtosis	-0.039
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	61070.0000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.763; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.978; Smooth: 0.957

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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	d2etia_
Class class	g — Small proteins
Fold Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
Superfamily Superfamily superfamily	g.3.2 — Plant inhibitors of proteinases and amylases
Family Family family	g.3.2.1 — Plant inhibitors of proteinases and amylases

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8. Citations (2)

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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

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	—

Description description	TRYPSIN INHIBITOR II
Molecular weight formula_weight	2907.5 kDa
Source method src_method	man
Copy count entity_count	1

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	382

来源生物 organism	Ecballium elaterium
通用名 common_name	jumping cucumber
NCBI Class编号 ncbi_taxonomy_id	3679

USE OF RESTRAINED MOLECULAR DYNAMICS IN WATER TO DETERMINE THREE-DIMENSIONAL PROTEIN STRUCTURE: PREDICTION OF THE THREE-DIMENSIONAL STRUCTURE OF ECBALLIUM ELATERIUM TRYPSIN INHIBITOR II

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

TRYPSIN INHIBITOR II

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

6. Entities and Polymers Entities & Polymers (1)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

7. Fold Classification (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

8. Citations (2)

9. Files and Curves (10)

Files (7)

Curves (3)

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