SAXSdb — 1coa

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

CHYMOTRYPSIN INHIBITOR 2

Hordeum vulgare

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 homooligomer Homooligomer Protein × 12 PDB declaration: dodecameric（12） Consistent with protein copy count	Chain I； UniProt 21–83	Not recorded	No other associated polymer	X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions	Resolution 2.20 Å

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 1COA	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1CIQ COMPLEX OF TWO FRAGMENTS OF CI2, RESIDUES 1-40 AND 41-64 Deposited 1995-10-02	Different construct Different mutation/modification	Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 21–59（39 aa） Fragment：RESIDUES 1 - 40, 41 - 64 Chain B 60–83（24 aa） Fragment：RESIDUES 1 - 40, 41 - 64	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å
1CIQ COMPLEX OF TWO FRAGMENTS OF CI2, RESIDUES 1-40 AND 41-64 Deposited 1995-10-02	Different construct Different mutation/modification Different oligomeric state	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 21–59（39 aa） Fragment：RESIDUES 1 - 40, 41 - 64 Chain B 60–83（24 aa） Fragment：RESIDUES 1 - 40, 41 - 64	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å
1CIR COMPLEX OF TWO FRAGMENTS OF CI2 [(1-40)(DOT)(41-64)] Deposited 1995-10-02	Different construct Different mutation/modification Different oligomeric state Different experimental method Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 21–58（38 aa） Chain B 60–83（24 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1CIS CONTEXT DEPENDENCE OF PROTEIN SECONDARY STRUCTURE FORMATION. THE THREE-DIMENSIONAL STRUCTURE AND STABILITY OF A HYBRID BETWEEN CHYMOTRYPSIN INHIBITOR 2 AND HELIX E FROM SUBTILISIN CARLSBERG Deposited 1993-04-23	Different oligomeric state Different experimental method Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 21–83（63 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1CQ4 CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59 Deposited 1998-11-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 21–59（39 aa） Chain B 60–83（24 aa）	Mutation：YES Mutation：YES	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；DROPS WERE PREPARED BY MIXING 2 MICROLITERS OF PURIFIED DIMER AT 25MG/ML WITH AN EQUAL VOLUME OF BUFFER (30% W/V PEG-400, 1.0 M LITHIUM SULPHATE, AND 1 MM CALCIUM CHLORIDE, IN 0.1 M TRIS-HCL AT PH 7.5), WHICH WAS ALSO USED AS THE WELL BUFFER (1 ML).	Resolution 1.80 Å R-free 0.300
1CQ4 CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59 Deposited 1998-11-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 21–59（39 aa） Chain B 60–83（24 aa）	Mutation：YES Mutation：YES	SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；DROPS WERE PREPARED BY MIXING 2 MICROLITERS OF PURIFIED DIMER AT 25MG/ML WITH AN EQUAL VOLUME OF BUFFER (30% W/V PEG-400, 1.0 M LITHIUM SULPHATE, AND 1 MM CALCIUM CHLORIDE, IN 0.1 M TRIS-HCL AT PH 7.5), WHICH WAS ALSO USED AS THE WELL BUFFER (1 ML).	Resolution 1.80 Å R-free 0.300
1CQ4 CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59 Deposited 1998-11-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 21–59（39 aa） Chain B 60–83（24 aa）	Mutation：YES Mutation：YES	SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；DROPS WERE PREPARED BY MIXING 2 MICROLITERS OF PURIFIED DIMER AT 25MG/ML WITH AN EQUAL VOLUME OF BUFFER (30% W/V PEG-400, 1.0 M LITHIUM SULPHATE, AND 1 MM CALCIUM CHLORIDE, IN 0.1 M TRIS-HCL AT PH 7.5), WHICH WAS ALSO USED AS THE WELL BUFFER (1 ML).	Resolution 1.80 Å R-free 0.300
1LW6 Crystal Structure of the Complex of Subtilisin BPN' with Chymotrypsin Inhibitor 2 at 1.5 Angstrom Resolution Deposited 2002-05-30	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 I 21–83（63 aa）	Mutation：E45A	CA CALCIUM ION × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 8000, ammonium sulfate, sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.50 Å R-free 0.188
1YPA DIRECT OBSERVATION OF BETTER HYDRATION AT THE N-TERMINUS OF AN ALPHA-HELIX WITH GLYCINE RATHER THAN ALANINE AS N-CAP Deposited 1993-01-10	Different oligomeric state Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 21–83（63 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1YPB DIRECT OBSERVATION OF BETTER HYDRATION AT THE N-TERMINUS OF AN ALPHA-HELIX WITH GLYCINE RATHER THAN ALANINE AS N-CAP Deposited 1993-01-10	Different oligomeric state Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 21–83（63 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1YPC DIRECT OBSERVATION OF BETTER HYDRATION AT THE N-TERMINUS OF AN ALPHA-HELIX WITH GLYCINE RATHER THAN ALANINE AS N-CAP Deposited 1993-01-10	Different oligomeric state Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 21–83（63 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.70 Å
2CI2 CRYSTAL AND MOLECULAR STRUCTURE OF THE SERINE PROTEINASE INHIBITOR CI-2 FROM BARLEY SEEDS Deposited 1988-09-05	Different construct Different oligomeric state Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain I 5–83（79 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
2SNI STRUCTURAL COMPARISON OF TWO SERINE PROTEINASE-PROTEIN INHIBITOR COMPLEXES. EGLIN-C-SUBTILISIN CARLSBERG AND CI-2-SUBTILISIN NOVO Deposited 1988-09-05	Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 1–83（83 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.10 Å
3CI2 REFINEMENT OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF BARLEY SERINE PROTEINASE INHIBITOR 2 AND COMPARISON WITH THE STRUCTURES IN CRYSTALS Deposited 1991-09-10	Different construct Different oligomeric state Different experimental method Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 18–83（66 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
5FBZ Structure of subtilase SubHal from Bacillus halmapalus - complex with chymotrypsin inhibitor CI2A Deposited 2015-12-14	Different construct 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 13–84（72 aa） Fragment：UNP residues 13-84	Not recorded	CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；Plate-like crystals were grown by hanging drop vapour diffusion with the drop consisting of 2 microliters of 15-20 mg/mL concentration protein, 10 mM sodium cacodylate in HCl buffer, pH 6.5 and 1 microliter of reservoir solution: 20% w/v PEG 4000, 0.1 M HEPES buffer, pH 7.5, 10% v/v isopropanol.	Resolution 1.90 Å R-free 0.181
5FBZ Structure of subtilase SubHal from Bacillus halmapalus - complex with chymotrypsin inhibitor CI2A Deposited 2015-12-14	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 13–84（72 aa） Fragment：UNP residues 13-84	Not recorded	CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；Plate-like crystals were grown by hanging drop vapour diffusion with the drop consisting of 2 microliters of 15-20 mg/mL concentration protein, 10 mM sodium cacodylate in HCl buffer, pH 6.5 and 1 microliter of reservoir solution: 20% w/v PEG 4000, 0.1 M HEPES buffer, pH 7.5, 10% v/v isopropanol.	Resolution 1.90 Å R-free 0.181
5FFN Complex of subtilase SubTY from Bacillus sp. TY145 with chymotrypsin inhibitor CI2A Deposited 2015-12-18	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 13–84（72 aa）	Not recorded	CA CALCIUM ION × 2 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；Complex was concentrated to 45 mg/ml in 10 mM Tris, pH 7.0. 1 microliter of protein solution with 1 microliter of a reservoir solution containing 5.5 M sodium formate, 0.2 M imidazole-malate pH 6.5, and 200 mM NDSB 201.	Resolution 1.80 Å R-free 0.188
6QIY CI-2, conformation 1 Deposited 2019-01-21	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 20–84（65 aa） Fragment：UNP RESIDUES 20-84	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.4 M AMMONIUM SULPHATE AND 100 MM TRIS-HCL PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K	Resolution 1.50 Å R-free 0.257
6QIZ CI-2, conformation 2 Deposited 2019-01-21	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 21–84（64 aa） Fragment：UNP RESIDUES 21-84	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；25% PEG 3350, 100 MM TRIS-HCL PH 8.5 AND 200 MM LITHIUM SULPHATE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K	Resolution 1.65 Å R-free 0.220
7A1H Crystal structure of wild-type CI2 Deposited 2020-08-13	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 22–84（63 aa）	Not recorded	SO4 SULFATE ION × 24	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；40 % (NH4)2SO4, 50 mM Tris-Hcl, pH 8.0. Protein concentration app 75 mg/mL.	Resolution 1.90 Å R-free 0.254
7A3M Synergistic stabilization of a double mutant in CI2 from an in-cell library screen Deposited 2020-08-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 22–84（63 aa）	Mutation：I57V	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0	Resolution 1.01 Å R-free 0.181
7AOK Crystal structure of CI2 mutant L49I Deposited 2020-10-14	Different construct 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 21–84（64 aa）	Mutation：L49I	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0	Resolution 1.87 Å R-free 0.246
7AON Crystal structure of CI2 double mutant L49I,I57V Deposited 2020-10-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 21–84（64 aa）	Mutation：L49I, I57V	SO4 SULFATE ION × 24 GOL GLYCEROL × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0	Resolution 1.30 Å R-free 0.219

19 other PDB entries and 23 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	ICI2_HORVU
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain I； PDBConstruct 2–64； UniProt 21–83

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	1coa
Deposition date deposition_date	1993-05-14
Structure title title	THE EFFECT OF CAVITY CREATING MUTATIONS IN THE HYDROPHOBIC CORE OF CHYMOTRYPSIN INHIBITOR 2
Keywords keywords	SERINE PROTEASE INHIBITOR; SERINE PROTEASE 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	12.65 Å
Radius of gyration Rg (electron density) rg_electron	11.30 Å
Forward intensity I(0) i0	1100500.00
Molecular weight molecular_weight	7290.0 kDa
Excluded volume excluded_volume	9343 Å³
Envelope volume envelope_volume	10317 Å³
Hydration-shell volume shell_volume	8120 Å³
Envelope diameter envelope_diameter	39.5 Å
Shell Rg shell_rg	16.46 Å
Envelope Rg envelope_rg	11.66 Å
Shape Rg shape_rg	11.23 Å
Total Rg total_rg	12.95 Å
Total atoms total_atoms	512
Residues n_residues	64
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	41.5 Å
Rg (real space) rg_real	12.58 Å
Rg uncertainty (real space) rg_real_error	0.22 Å
I(0) (real space) i0_real	1.1010e+06
I(0) uncertainty (real space) i0_real_error	1.0470e+04
Rg (reciprocal space) rg_reciprocal	12.59 Å
I(0) (reciprocal space) i0_reciprocal	1101000.0000
Solution quality estimate total_estimate	0.8802
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	15.2 Å
Skewness Skewness skewness	0.146
Kurtosis Kurtosis kurtosis	-0.309
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	181800.0000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.826; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.961

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1coai_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.40 — CI-2 family of serine protease inhibitors
Superfamily Superfamily superfamily	d.40.1 — CI-2 family of serine protease inhibitors
Family Family family	d.40.1.1 — CI-2 family of serine protease inhibitors

CATH v4.4 (1 domains)

Domain ID domain_id	1coaI00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	10 — Trypsin Inhibitor V; Chain A
Homologous superfamily homologous superfamily	10 — Trypsin Inhibitor V, subunit A

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8. Citations (2)

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Unit-cell length a length_a	68.925 Å
Unit-cell length b length_b	68.925 Å
Unit-cell length c length_c	53.094 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 6 2 2
Space-group number int_tables_number	177
Crystal system crystal_system	—

Resolution resolution	2.200 Å
Low-resolution limit resolution_low	13.700 Å
R factor r_factor	0.1710
R_work r_work	—
R_free r_free	—

Description description	CHYMOTRYPSIN INHIBITOR 2
Molecular weight formula_weight	7300.6 kDa
Source method src_method	man
Copy count entity_count	1

Polymer type type	polypeptide(L)
Chain IDs strand_id	I
Atom count atom_count	544

THE EFFECT OF CAVITY CREATING MUTATIONS IN THE HYDROPHOBIC CORE OF CHYMOTRYPSIN INHIBITOR 2

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

CHYMOTRYPSIN INHIBITOR 2

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

Refinement Refinement

6. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 water

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

8. Citations (2)

9. Files and Curves (10)

Files (7)

Curves (3)

来源生物 organism	Hordeum vulgare
NCBI Class编号 ncbi_taxonomy_id	4513

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	32

fit	/app/data/saxs_computation/co/1coa/1coa.fit
pddf	/app/data/pr_computation/co/1coa/1coa.pr.out
profile	/app/data/saxs_computation/co/1coa/1coa.dat