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2fo8

Solution structure of the Trypanosoma cruzi cysteine protease inhibitor chagasin

Method: SOLUTION NMR Dmax: 40.8 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Chagasin

Trypanosoma cruzi

UniProt Q966X9

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 2–110 Not recorded No other associated polymer SOLUTION NMR NMR measurement conditions：pH 5.6；298 K；Ionic strength (raw mmCIF value) 50 mM NaCl；Pressure 1 NMR sample composition：1.19 mM unlabeled chagasin | 90% H2O / 10% D2O; 20mM phosphate buffer NMR sample composition：1.19 mM unlabeled chagasin | 100% D2O; 20mM phosphate buffer NMR sample composition：0.52 mM U-15N chagasin | 90% H2O / 10% D2O; 20mM phosphate buffer NMR sample composition：0.73 mM U-15N,13C chagasin | 100% D2O; 20mM phosphate buffer NMR sample composition：0.3 mM U-15N,13C chagasin | 90% H2O / 10% D2O; 20mM phosphate buffer 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 2FO8 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2H7W Crystal structure of Chagasin, the endogenous cysteine-protease inhibitor from Trypanosoma cruzi Deposited 2006-06-05 Different construct Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–110（110 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；protein: 15 mg/ml in 10 mM tris-Hcl, pH 7.4, 0.1 M sodium chloride. reservoir: 15% PEG 8000, 0.1M ammonium sulphate, 0.1M cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K
Resolution 1.70 Å R-free 0.238
2H7W Crystal structure of Chagasin, the endogenous cysteine-protease inhibitor from Trypanosoma cruzi Deposited 2006-06-05 Different construct Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–110（110 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；protein: 15 mg/ml in 10 mM tris-Hcl, pH 7.4, 0.1 M sodium chloride. reservoir: 15% PEG 8000, 0.1M ammonium sulphate, 0.1M cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K
Resolution 1.70 Å R-free 0.238
2NNR Crystal structure of chagasin, cysteine protease inhibitor from Trypanosoma cruzi Deposited 2006-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–110（110 aa）
Not recorded SO4 SULFATE ION × 1 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；1.5M Lithium Sulfate, 0.1M Hepes pH 8.5, protein concentration 8 mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.70 Å R-free 0.216
2NNR Crystal structure of chagasin, cysteine protease inhibitor from Trypanosoma cruzi Deposited 2006-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–110（110 aa）
Not recorded GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；1.5M Lithium Sulfate, 0.1M Hepes pH 8.5, protein concentration 8 mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.70 Å R-free 0.216
2NQD Crystal structure of cysteine protease inhibitor, chagasin, in complex with human cathepsin L Deposited 2006-10-31 Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–110（109 aa）
Not recorded NA SODIUM ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；20% iso-Propanol, 20% PEG 4000, 0.1M Na Citrate pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.75 Å R-free 0.188
2OUL The Structure of Chagasin in Complex with a Cysteine Protease Clarifies the Binding Mode and Evolution of a New Inhibitor Family Deposited 2007-02-11 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 1–110（110 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；277 K；20% (v/v) PEG-300, 0.1 M Tris pH 8.5, 5% (w/v) PEG8000, and 10-15% (v/v) glycerol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 7.00
Resolution 2.20 Å R-free 0.232
3CBJ Chagasin-Cathepsin B complex Deposited 2008-02-22 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 1–110（110 aa）
Not recorded PO4 PHOSPHATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.2 M ammonium dihydrogen phosphate, 20% PEG 3350, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.80 Å R-free 0.210
3CBJ Chagasin-Cathepsin B complex Deposited 2008-02-22 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 1–110（110 aa）
Not recorded PO4 PHOSPHATE ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.2 M ammonium dihydrogen phosphate, 20% PEG 3350, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.80 Å R-free 0.210
3CBK chagasin-cathepsin B Deposited 2008-02-22 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 1–110（110 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；291 K；0.14M ammonium fluoride, 14% PEG 3350, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.67 Å R-free 0.242
3E1Z Crystal structure of the parasite protesase inhibitor chagasin in complex with papain Deposited 2008-08-05 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 A 1–110（110 aa）
Not recorded ZN ZINC ION × 1 FMT FORMIC ACID × 10 ACY ACETIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；2.0M ammonium formate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.86 Å R-free 0.208

7 other PDB entries and 10 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name CHAG_TRYCR
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 3–111； UniProt 2–110

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 2fo8

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 2fo8
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2. Structure Basics 2. Structure Basics

Entry ID entry_id2fo8
Deposition date deposition_date2006-01-13
Structure title titleSolution structure of the Trypanosoma cruzi cysteine protease inhibitor chagasin
Keywords keywordsChagasin; Ig-like domain; cysteine protease inhibitor; Trypanosoma cruzi, HYDROLASE INHIBITOR; HYDROLASE INHIBITOR
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier13.71 Å
Radius of gyration Rg (electron density) rg_electron13.62 Å
Forward intensity I(0) i0435931000.00
Molecular weight molecular_weight177300.0 kDa
Excluded volume excluded_volume221590 ų
Envelope volume envelope_volume21739 ų
Hydration-shell volume shell_volume12559 ų
Envelope diameter envelope_diameter48.1 Å
Shell Rg shell_rg20.36 Å
Envelope Rg envelope_rg15.45 Å
Shape Rg shape_rg13.56 Å
Total Rg total_rg13.94 Å
Total atoms total_atoms24660
Residues n_residues1620
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 dmax40.8 Å
Rg (real space) rg_real13.69 Å
Rg uncertainty (real space) rg_real_error0.26 Å
I(0) (real space) i0_real4.3590e+08
I(0) uncertainty (real space) i0_real_error4.6500e+06
Rg (reciprocal space) rg_reciprocal13.69 Å
I(0) (reciprocal space) i0_reciprocal435900000.0000
Solution quality estimate total_estimate0.8302
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary40.3 Å
Skewness Skewness skewness0.297
Kurtosis Kurtosis kurtosis-0.378
Angular range angular_range— – 0.5000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha227400.0000
Real-space data points n_real_points80
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.942; Stabil: 0.988; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; 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) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd2fo8a1
Class classb — All beta proteins
Fold Fold foldb.1 — Immunoglobulin-like beta-sandwich
Superfamily Superfamily superfamilyb.1.26 — ICP-like
Family Family familyb.1.26.1 — ICP-like

CATH v4.4 (1 domains)

Domain ID domain_id2fo8A00
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily2020 —
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8. Citations (1)

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9. Files and Curves (10)