SAXSdb — 1aqs

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

CU-METALLOTHIONEIN

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 9–61	Not recorded	CU1 COPPER (I) ION × 7	SOLUTION NMR NMR measurement conditions：pH 6.5；283 K	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 1AQS	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AOO AG-SUBSTITUTED METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR, MINIMIZED AVERAGE STRUCTURE Deposited 1997-07-08	Different construct Different ligand/ion	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 9–48（40 aa）	Not recorded	AG SILVER ION × 7	SOLUTION NMR NMR measurement conditions pH 6.5；283 K	Resolution not provided
1AQQ AG-SUBSTITUTED METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR, 10 STRUCTURES Deposited 1997-07-31	Different construct Different ligand/ion	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 9–48（40 aa）	Not recorded	AG SILVER ION × 7	SOLUTION NMR NMR measurement conditions pH 6.5；283 K	Resolution not provided
1AQR CU-METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR, MINIMIZED AVERAGE STRUCTURE Deposited 1997-07-31	Different construct	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 9–48（40 aa）	Not recorded	CU1 COPPER (I) ION × 7	SOLUTION NMR NMR measurement conditions pH 6.5；283 K	Resolution not provided
1FMY HIGH RESOLUTION SOLUTION STRUCTURE OF THE PROTEIN PART OF CU7 METALLOTHIONEIN Deposited 2000-08-18	Different construct Different ligand/ion Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 9–48（40 aa） Fragment：RESIDUES 9 TO 48	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.5；283 K；Ionic strength (raw mmCIF value) 0.02；Pressure normal NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 0.02；Pressure normal NMR sample composition 5mM unenrich metallothionein; 18mM phosphate buffer; 90% H2O, 10% D2O;pH=6.5; 0.03% beta-mercaptoethanol \| 90% H2O/10% D2O	Resolution not provided
1RJU Crystal structure of a truncated form of yeast copper thionein Deposited 2003-11-20	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 V 13–48（36 aa）	Not recorded	CU1 COPPER (I) ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；293 K；250 mM KH2PO4, 1mM LiBr, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.44 Å R-free 0.171

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

View Construct and Data Evidence

UniProt name	MTCU_YEAST
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–53； UniProt 9–61

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	1aqs
Deposition date deposition_date	1997-07-31
Structure title title	CU-METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR, 10 STRUCTURES
Keywords keywords	METALLOTHIONEIN, COPPER DETOXIFICATION, METAL-THIOLATE CLUSTER; METALLOTHIONEIN
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	8.63 Å
Radius of gyration Rg (electron density) rg_electron	9.14 Å
Forward intensity I(0) i0	66728100.00
Molecular weight molecular_weight	47127.0 kDa
Excluded volume excluded_volume	49895 Å³
Envelope volume envelope_volume	10884 Å³
Hydration-shell volume shell_volume	8413 Å³
Envelope diameter envelope_diameter	37.1 Å
Shell Rg shell_rg	16.64 Å
Envelope Rg envelope_rg	11.88 Å
Shape Rg shape_rg	9.51 Å
Total Rg total_rg	8.71 Å
Total atoms total_atoms	5309
Residues n_residues	400
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	36.0 Å
Rg (real space) rg_real	8.71 Å
Rg uncertainty (real space) rg_real_error	0.47 Å
I(0) (real space) i0_real	6.6730e+07
I(0) uncertainty (real space) i0_real_error	8.1610e+05
Rg (reciprocal space) rg_reciprocal	8.70 Å
I(0) (reciprocal space) i0_reciprocal	66730000.0000
Solution quality estimate total_estimate	0.6545
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	9.6 Å
Skewness Skewness skewness	0.618
Kurtosis Kurtosis kurtosis	0.368
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	17820.0000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.388; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.341; Smooth: 0.000

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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	d1aqsa_
Class class	g — Small proteins
Fold Fold fold	g.46 — Metallothionein
Superfamily Superfamily superfamily	g.46.1 — Metallothionein
Family Family family	g.46.1.1 — Metallothionein

CATH v4.4 (1 domains)

Domain ID domain_id	1aqsA00
Class class	4 — Few Secondary Structures
Architecture architecture	10 — Irregular
Topology topology	650 — Ag-metallothionein
Homologous superfamily homologous superfamily	10 — Metallothionein domain superfamily, yeast

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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

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

Description description	CU-METALLOTHIONEIN
Molecular weight formula_weight	5676.3 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	5309

Description description	COPPER (I) ION
Molecular weight formula_weight	63.5 kDa
Source method src_method	syn
Copy count entity_count	7

CU-METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR, 10 STRUCTURES

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

CU-METALLOTHIONEIN

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 (2)

Entity 1 Entity 1 polymer

Polymer Polymer

Entity 2 Entity 2 non-polymer

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)

fit	/app/data/saxs_computation/aq/1aqs/1aqs.fit
pddf	/app/data/pr_computation/aq/1aqs/1aqs.pr.out
profile	/app/data/saxs_computation/aq/1aqs/1aqs.dat