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2iwt

Thioredoxin h2 (HvTrxh2) in a mixed disulfide complex with the target protein BASI

Method: X-RAY DIFFRACTION Dmax: 70.5 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

THIOREDOXIN H ISOFORM 2

HORDEUM VULGARE

UniProt Q7XZK2

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 1–122 Mutation：YES ALPHA-AMYLASE/SUBTILISIN INHIBITOR × 1 （P07596） FLC CITRATE ANION × 2 X-RAY DIFFRACTION X-ray crystallization conditions：pH 5；0.1 M CITRIC ACID PH 5.0, 12% PEG6000 Resolution 2.30 Å R-free 0.264

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 2IWT Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2VLT Crystal structure of barley thioredoxin h isoform 2 in the oxidized state Deposited 2008-01-16 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–122（122 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å R-free 0.269
2VLT Crystal structure of barley thioredoxin h isoform 2 in the oxidized state Deposited 2008-01-16 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–122（122 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å R-free 0.269
2VLU Crystal structure of barley thioredoxin h isoform 2 in partially radiation-reduced state Deposited 2008-01-16 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–122（122 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.70 Å R-free 0.238
2VLU Crystal structure of barley thioredoxin h isoform 2 in partially radiation-reduced state Deposited 2008-01-16 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–122（122 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.70 Å R-free 0.238
2VLV Crystal structure of barley thioredoxin h isoform 2 in partially radiation-reduced state Deposited 2008-01-16 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–122（122 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.70 Å R-free 0.240
2VLV Crystal structure of barley thioredoxin h isoform 2 in partially radiation-reduced state Deposited 2008-01-16 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–122（122 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.70 Å R-free 0.240

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

View Construct and Data Evidence
UniProt name Q7XZK2_HORVD
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 4–125； UniProt 1–122

ALPHA-AMYLASE/SUBTILISIN INHIBITOR

HORDEUM VULGARE

UniProt P07596

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 22–203 Mutation：YES THIOREDOXIN H ISOFORM 2 × 1 （Q7XZK2） FLC CITRATE ANION × 2 X-RAY DIFFRACTION X-ray crystallization conditions：pH 5；0.1 M CITRIC ACID PH 5.0, 12% PEG6000 Resolution 2.30 Å R-free 0.264

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 2IWT Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1AVA AMY2/BASI PROTEIN-PROTEIN COMPLEX FROM BARLEY SEED Deposited 1997-09-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 23–203（181 aa）
Not recorded CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.7；pH 6.7
Resolution 1.90 Å R-free 0.269
1AVA AMY2/BASI PROTEIN-PROTEIN COMPLEX FROM BARLEY SEED Deposited 1997-09-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 23–203（181 aa）
Not recorded CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.7；pH 6.7
Resolution 1.90 Å R-free 0.269
3BX1 Complex between the Barley alpha-Amylase/Subtilisin Inhibitor and the subtilisin Savinase Deposited 2008-01-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 23–203（181 aa）
Not recorded CA CALCIUM ION × 2 CL CHLORIDE ION × 15 NA SODIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.85 Å R-free 0.239
3BX1 Complex between the Barley alpha-Amylase/Subtilisin Inhibitor and the subtilisin Savinase Deposited 2008-01-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 23–203（181 aa）
Not recorded CA CALCIUM ION × 2 CL CHLORIDE ION × 9 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.85 Å R-free 0.239
3BX1 Complex between the Barley alpha-Amylase/Subtilisin Inhibitor and the subtilisin Savinase Deposited 2008-01-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain C 23–203（181 aa）
Chain D 23–203（181 aa）
Not recorded CA CALCIUM ION × 8 CL CHLORIDE ION × 48 NA SODIUM ION × 12 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.85 Å R-free 0.239

2 other PDB entries and 5 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name IAAS_HORVU
Isoform —
PDB entities 2
Chains and sequence ranges Author chain B； PDBConstruct 8–189； UniProt 22–203

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

SAXS profile for 2iwt

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 2iwt
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2. Structure Basics 2. Structure Basics

Entry ID entry_id2iwt
Deposition date deposition_date2006-07-04
Structure title titleThioredoxin h2 (HvTrxh2) in a mixed disulfide complex with the target protein BASI
Keywords keywords;PROTEASE INHIBITOR, DISULFIDE REDUCTASE, BASI, AMY2, REDOX, THIOREDOXIN, OXIDOREDUCTASE, SUBSTRATE RECOGNITION, DISULFIDE INTERMEDIATE, ALPHA-AMYLASE INHIBITOR, SERINE PROTEASE INHIBITOR ;; OXIDOREDUCTASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier21.55 Å
Radius of gyration Rg (electron density) rg_electron20.76 Å
Forward intensity I(0) i018403600.00
Molecular weight molecular_weight32194.0 kDa
Excluded volume excluded_volume40185 ų
Envelope volume envelope_volume48720 ų
Hydration-shell volume shell_volume20131 ų
Envelope diameter envelope_diameter71.8 Å
Shell Rg shell_rg26.69 Å
Envelope Rg envelope_rg20.92 Å
Shape Rg shape_rg20.74 Å
Total Rg total_rg21.65 Å
Total atoms total_atoms2271
Residues n_residues291
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax70.5 Å
Rg (real space) rg_real21.56 Å
Rg uncertainty (real space) rg_real_error0.49 Å
I(0) (real space) i0_real1.8400e+07
I(0) uncertainty (real space) i0_real_error2.4930e+05
Rg (reciprocal space) rg_reciprocal21.56 Å
I(0) (reciprocal space) i0_reciprocal18400000.0000
Solution quality estimate total_estimate0.8833
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary23.9 Å
Skewness Skewness skewness0.383
Kurtosis Kurtosis kurtosis-0.343
Angular range angular_range— – 0.3700 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha4543000.0000
Real-space data points n_real_points69
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.847; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.954
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd2iwta_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.47 — Thioredoxin fold
Superfamily Superfamily superfamilyc.47.1 — Thioredoxin-like
Family Family familyc.47.1.0 — automated matches
Domain ID domain_idd2iwtb_
Class classb — All beta proteins
Fold Fold foldb.42 — beta-Trefoil
Superfamily Superfamily superfamilyb.42.4 — STI-like
Family Family familyb.42.4.1 — Kunitz (STI) inhibitors

CATH v4.4 (2 domains)

Domain ID domain_id2iwtA01
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology30 — Glutaredoxin
Homologous superfamily homologous superfamily10 — Glutaredoxin
Domain ID domain_id2iwtB00
Class class2 — Mainly Beta
Architecture architecture80 — Trefoil
Topology topology10 — Trefoil (Acidic Fibroblast Growth Factor, subunit A)
Homologous superfamily homologous superfamily50 —
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8. Citations (2)

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9. Files and Curves (10)