SAXSdb — 1ksz

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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 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 experimental conditions	Resolution 2.80 Å R-free 0.250

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 1KSZ	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 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 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 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 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 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
1GIN CRYSTAL STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH GDP, IMP, HADACIDIN, NO3-, AND MG2+. DATA COLLECTED AT 298K (PH 6.5). Deposited 1996-06-18	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 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
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 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
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 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 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 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 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	1ksz
Deposition date deposition_date	1997-01-14
Structure title title	ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI, DATA COLLECTED AT 298K
Keywords keywords	LIGASE, SYNTHETASE, PURINE NUCLEOTIDE BIOSYNTHESIS, GTP-HYDROLYSING 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	22.71 Å
Radius of gyration Rg (electron density) rg_electron	21.93 Å
Forward intensity I(0) i0	40570400.00
Molecular weight molecular_weight	48236.0 kDa
Excluded volume excluded_volume	59983 Å³
Envelope volume envelope_volume	68979 Å³
Hydration-shell volume shell_volume	25856 Å³
Envelope diameter envelope_diameter	76.2 Å
Shell Rg shell_rg	29.32 Å
Envelope Rg envelope_rg	22.27 Å
Shape Rg shape_rg	21.95 Å
Total Rg total_rg	22.72 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	73.8 Å
Rg (real space) rg_real	22.65 Å
Rg uncertainty (real space) rg_real_error	0.34 Å
I(0) (real space) i0_real	4.0570e+07
I(0) uncertainty (real space) i0_real_error	5.1210e+05
Rg (reciprocal space) rg_reciprocal	22.66 Å
I(0) (reciprocal space) i0_reciprocal	40570000.0000
Solution quality estimate total_estimate	0.8902
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	26.8 Å
Skewness Skewness skewness	0.307
Kurtosis Kurtosis kurtosis	-0.308
Angular range angular_range	— – 0.3500 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	9314000.0000
Real-space data points n_real_points	67
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.857; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.998

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (6)

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	4622

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	GUANOSINE-5'-DIPHOSPHATE
Molecular weight formula_weight	443.2 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	;2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE ;
Molecular weight formula_weight	445.3 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	156

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1ksza_
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	1kszA01
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	1kszA02
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	1kszA03
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	81.630 Å
Unit-cell length b length_b	81.630 Å
Unit-cell length c length_c	159.220 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	0.1710
R_work r_work	0.1710
R_free r_free	0.2500

fit	/app/data/saxs_computation/ks/1ksz/1ksz.fit
pddf	/app/data/pr_computation/ks/1ksz/1ksz.pr.out
profile	/app/data/saxs_computation/ks/1ksz/1ksz.dat

ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI, DATA COLLECTED AT 298K

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

ADENYLOSUCCINATE SYNTHETASE

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

Diffraction experiment Diffraction