SAXSdb — 1gin

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

ADENYLOSUCCINATE SYNTHETASE

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 1–431	Not recorded	MG MAGNESIUM ION × 2 NO3 NITRATE ION × 2 HDA HADACIDIN × 2 IMP INOSINIC ACID × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.5；pH 6.5	Resolution 2.80 Å R-free 0.232

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 1GIN	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1ADE STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE PH 7 AT 25 DEGREES CELSIUS Deposited 1995-09-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa） Chain B 1–431（431 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.00 Å
1ADI STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE AT PH 6.5 AND 25 DEGREES CELSIUS Deposited 1995-09-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa） Chain B 1–431（431 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å
1CG0 STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH HADACIDIN, GDP, 6-PHOSPHORYL-IMP, AND MG2+ Deposited 1999-03-26	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	MG MAGNESIUM ION × 2 HDA HADACIDIN × 2 IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；13% PEG 8000, 100MM NA-CACODYLATE(PH 6.5)	Resolution 2.50 Å R-free 0.259
1CG1 STRUCTURE OF THE MUTANT (K16Q) OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH HADACIDIN, GDP, 6-PHOSPHORYL-IMP, AND MG2+ Deposited 1999-03-26	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Mutation：K16Q	MG MAGNESIUM ION × 2 HDA HADACIDIN × 2 IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；13% PEG 8000, 100MM NA-CACODYLATE(PH 6.5)	Resolution 2.50 Å R-free 0.249
1CG3 STRUCTURE OF THE MUTANT (R143L) OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH HADACIDIN, GDP, 6-PHOSPHORYL-IMP, AND MG2+ Deposited 1999-03-26	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Mutation：R143L	MG MAGNESIUM ION × 2 HDA HADACIDIN × 2 IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；13% PEG 8000, 100MM NA-CACODYLATE(PH 6.5)	Resolution 2.50 Å R-free 0.232
1CG4 STRUCTURE OF THE MUTANT (R303L) OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH, GDP, 6-PHOSPHORYL-IMP, AND MG2+ Deposited 1999-03-26	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Mutation：R303L	MG MAGNESIUM ION × 2 IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；13% PEG 8000, 100MM NA-CACODYLATE(PH 6.5)	Resolution 2.50 Å R-free 0.252
1CH8 STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH A STRINGENT EFFECTOR, PPG2':3'P Deposited 1999-03-31	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 1–431（431 aa）	Not recorded	NO3 NITRATE ION × 1 MG MAGNESIUM ION × 1 GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE × 1 HDA HADACIDIN × 1 IMP INOSINIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；16% PEG 8000, 100MM NA-CACODYLATE (PH 6.5)	Resolution 2.50 Å R-free 0.250
1CH8 STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH A STRINGENT EFFECTOR, PPG2':3'P Deposited 1999-03-31	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	NO3 NITRATE ION × 2 MG MAGNESIUM ION × 2 GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE × 2 HDA HADACIDIN × 2 IMP INOSINIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；16% PEG 8000, 100MM NA-CACODYLATE (PH 6.5)	Resolution 2.50 Å R-free 0.250
1CIB STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH GDP, IMP, HADACIDIN, AND NO3 Deposited 1999-03-31	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 1–431（431 aa）	Not recorded	NO3 NITRATE ION × 1 MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 HDA HADACIDIN × 1 IMP INOSINIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；16% PEG 8000, 100MM NA-CACODYLATE (PH 6.5)	Resolution 2.30 Å R-free 0.240
1CIB STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI COMPLEXED WITH GDP, IMP, HADACIDIN, AND NO3 Deposited 1999-03-31	Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	NO3 NITRATE ION × 2 MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 HDA HADACIDIN × 2 IMP INOSINIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；16% PEG 8000, 100MM NA-CACODYLATE (PH 6.5)	Resolution 2.30 Å R-free 0.240
1GIM CRYSTAL STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH GDP, IMP, HADACIDIN, NO3-, AND MG2+. DATA COLLECTED AT 100K (PH 6.5) Deposited 1996-06-15	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	MG MAGNESIUM ION × 2 NO3 NITRATE ION × 2 HDA HADACIDIN × 2 IMP INOSINIC ACID × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 2.50 Å R-free 0.273
1HON STRUCTURE OF GUANINE NUCLEOTIDE (GPPCP) COMPLEX OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI AT PH 6.5 AND 25 DEGREE CELSIUS Deposited 1996-04-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa） Chain B 1–431（431 aa）	Not recorded	GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；NATIVE P212121 CRYSTALS WERE SOAKED WITH GPPNP+MG(+2), pH 6.5	Resolution 2.30 Å R-free 0.230
1HOO STRUCTURE OF GUANINE NUCLEOTIDE (GPPCP) COMPLEX OF ADENYLOSUCCINATE SYNTHETASE FROM E. COLI AT PH 6.5 AND 25 DEGREES CELSIUS Deposited 1996-04-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa） Chain B 1–431（431 aa）	Not recorded	GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；SOAK OF THE NATIVE P 21 21 21 CRYSTAL WITH GPPNP., pH 6.5	Resolution 2.30 Å R-free 0.210
1HOP STRUCTURE OF GUANINE NUCLEOTIDE (GPPCP) COMPLEX OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI AT PH 6.5 AND 25 DEGREES CELSIUS Deposited 1996-04-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa） Chain B 1–431（431 aa）	Not recorded	GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；NATIVE P212121 CRYSTALS WERE SOAKED WITH 5'-GUANOSYL-METHYLENE-TRIPHOSPHATE., pH 6.5	Resolution 2.30 Å R-free 0.227
1JUY REFINED CRYSTAL STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH HYDANTOCIDIN 5'-PHOSPHATE GDP, HPO4(2-), MG2+, AND HADACIDIN Deposited 1996-09-25	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	MG MAGNESIUM ION × 2 PI HYDROGENPHOSPHATE ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 H5P HYDANTOCIDIN-5'-PHOSPHATE × 2 HDA HADACIDIN × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.250
1KJX IMP Complex of E. Coli Adenylosuccinate Synthetase Deposited 2001-12-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–432（432 aa）	Not recorded	IMP INOSINIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；293 K；PEG 8000, HEPES, magnesium acetate, IMP, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.60 Å R-free 0.283
1KSZ ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI, DATA COLLECTED AT 298K Deposited 1997-01-14	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 HDA HADACIDIN × 2 PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.80 Å R-free 0.250
1NHT ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI DATA COLLECTED AT 100K Deposited 1997-01-12	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 HDA HADACIDIN × 2 PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.255
1QF4 DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE Deposited 1999-04-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–432（431 aa）	Not recorded	PO4 PHOSPHATE ION × 2 MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.20 Å R-free 0.247
1QF5 DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE Deposited 1999-04-06	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–432（431 aa）	Not recorded	PO4 PHOSPHATE ION × 2 MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 2.00 Å R-free 0.228
1SON ADENYLOSUCCINATE SYNTHETASE IN COMPLEX WITH THE NATURAL FEEDBACK INHIBITOR AMP Deposited 1996-05-07	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 2 BME BETA-MERCAPTOETHANOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.6；pH 8.6	Resolution 2.55 Å
1SOO ADENYLOSUCCINATE SYNTHETASE INHIBITED BY HYDANTOCIDIN 5'-MONOPHOSPHATE Deposited 1996-05-07	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	SO4 SULFATE ION × 6 NA SODIUM ION × 2 H5P HYDANTOCIDIN-5'-PHOSPHATE × 2 BME BETA-MERCAPTOETHANOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.7；pH 4.7	Resolution 2.60 Å
2GCQ Fully ligated E.Coli Adenylosuccinate Synthetase with GTP, 2'-deoxy-IMP and Hadacidin Deposited 2006-03-14	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–431（431 aa）	Not recorded	MG MAGNESIUM ION × 2 DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 HDA HADACIDIN × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.251

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

View Construct and Data Evidence

UniProt name	PURA_ECOLI
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–431； UniProt 1–431

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	1gin
Deposition date deposition_date	1996-06-18
Structure title title	CRYSTAL STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH GDP, IMP, HADACIDIN, NO3-, AND MG2+. DATA COLLECTED AT 298K (PH 6.5).
Keywords keywords	LIGASE, PURINE NUCLEOTIDE BIOSYNTHESIS, GTP-HYDROLYZING ENZYMES; LIGASE
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	22.63 Å
Radius of gyration Rg (electron density) rg_electron	21.84 Å
Forward intensity I(0) i0	40420500.00
Molecular weight molecular_weight	48201.0 kDa
Excluded volume excluded_volume	59959 Å³
Envelope volume envelope_volume	68246 Å³
Hydration-shell volume shell_volume	25693 Å³
Envelope diameter envelope_diameter	77.8 Å
Shell Rg shell_rg	29.25 Å
Envelope Rg envelope_rg	22.19 Å
Shape Rg shape_rg	21.85 Å
Total Rg total_rg	22.66 Å
Total atoms total_atoms	4154
Residues n_residues	431
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	72.3 Å
Rg (real space) rg_real	22.57 Å
Rg uncertainty (real space) rg_real_error	0.43 Å
I(0) (real space) i0_real	4.0420e+07
I(0) uncertainty (real space) i0_real_error	4.5440e+05
Rg (reciprocal space) rg_reciprocal	22.58 Å
I(0) (reciprocal space) i0_reciprocal	40420000.0000
Solution quality estimate total_estimate	0.8146
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.4 Å
Skewness Skewness skewness	0.304
Kurtosis Kurtosis kurtosis	-0.306
Angular range angular_range	— – 0.3500 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	9099000.0000
Real-space data points n_real_points	67
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.866; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (7)

Entity 1 Entity 1 polymer

Description description	ADENYLOSUCCINATE SYNTHETASE
Molecular weight formula_weight	47269.6 kDa
EC 编号 ec_number	6.3.4.4
Source method src_method	nat
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	4640

GNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA

Entity 2 Entity 2 non-polymer

Description description	MAGNESIUM ION
Molecular weight formula_weight	24.3 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	NITRATE ION
Molecular weight formula_weight	62.0 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	HADACIDIN
Molecular weight formula_weight	119.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 non-polymer

Description description	INOSINIC ACID
Molecular weight formula_weight	348.2 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 non-polymer

Description description	GUANOSINE-5'-DIPHOSPHATE
Molecular weight formula_weight	443.2 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 7 Entity 7 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	162

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1gina_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
Superfamily Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
Family Family family	c.37.1.10 — Nitrogenase iron protein-like

CATH v4.4 (3 domains)

Domain ID domain_id	1ginA01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	440 — Adenylosuccinate Synthetase; Chain A, domain 1
Homologous superfamily homologous superfamily	10 — Adenylosuccinate Synthetase, subunit A, domain 1

Domain ID domain_id	1ginA02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	300 — Adenylosuccinate Synthetase, subunit A; domain 2
Homologous superfamily homologous superfamily	10 — Adenylosuccinate Synthetase, subunit A, domain 2

Domain ID domain_id	1ginA03
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	170 — Adenylosuccinate Synthetase; Chain A, domain 3
Homologous superfamily homologous superfamily	10 — Adenylosuccinate Synthetase, subunit A, domain 3

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8. Citations (3)

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Unit-cell length a length_a	81.420 Å
Unit-cell length b length_b	81.420 Å
Unit-cell length c length_c	158.710 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	6

Space group space_group	P 32 2 1
Space-group number int_tables_number	154
Crystal system crystal_system	—

Resolution resolution	2.800 Å
Low-resolution limit resolution_low	5.000 Å
R factor r_factor	0.1880
R_work r_work	0.1880
R_free r_free	0.2320

fit	/app/data/saxs_computation/gi/1gin/1gin.fit
pddf	/app/data/pr_computation/gi/1gin/1gin.pr.out
profile	/app/data/saxs_computation/gi/1gin/1gin.dat

CRYSTAL STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH GDP, IMP, HADACIDIN, NO3-, AND MG2+. DATA COLLECTED AT 298K (PH 6.5).