SAXSdb — 3bx1

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

Subtilisin Savinase

Bacillus lentus

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 1–269	Not recorded	Alpha-amylase/subtilisin inhibitor × 1 （P07596） CA CALCIUM ION × 2 CL CHLORIDE ION × 15 NA SODIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.85 Å R-free 0.239
2	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain B； UniProt 1–269	Not recorded	Alpha-amylase/subtilisin inhibitor × 1 （P07596） CA CALCIUM ION × 2 CL CHLORIDE ION × 9 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.85 Å R-free 0.239
3	Protein heterocomplex Heteromer Protein × 8 PDB declaration: octameric（8） Consistent with protein copy count	Chain A； UniProt 1–269 Chain B； UniProt 1–269	Not recorded	Alpha-amylase/subtilisin inhibitor × 4 （P07596） CA CALCIUM ION × 8 CL CHLORIDE ION × 48 NA SODIUM ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.85 Å R-free 0.239

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 3BX1	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1C9J BACILLUS LENTUS SUBTILISIN K27R/N87S/V104Y/N123S/T274A VARIANT Deposited 1999-08-02	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 1–269（269 aa）	Mutation：K27R, N87S, V104Y, N123S, T274A	SO4 SULFATE ION × 1 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.9；SODIUM ACATEATE, CALCIUM CHLORIDE, AMMONIUM SULFATE, pH 5.9, VAPOR DIFFUSION, HANGING DROP	Resolution 1.80 Å
1C9M BACILLUS LENTUS SUBTILSIN (SER 87) N76D/S103A/V104I Deposited 1999-08-02	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 1–269（269 aa）	Mutation：N76D, S103A, V104I FROM NATIVE (SER 87) Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.9；SODIUM ACTETATE, CALCIUM CHLORIDE, AMMONIUM SULFATE ,PHENYLMETHYLSULFANYL- FLOURIDE, pH 5.9, VAPOR DIFFUSION, HANGING DROP	Resolution 1.67 Å
1C9N BACILLUS LENTUS SUBSTILISIN VARIANT (SER 87) K27R/V104Y/N123S/T274A Deposited 1999-08-02	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 1–269（269 aa）	Mutation：K27R, V104Y, N123S, T274A FROM NATIVE (SER 87)	SO4 SULFATE ION × 1 CA CALCIUM ION × 2 PMS phenylmethanesulfonic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.9；SODIUM ACETATE, CALCIUM CHLORIDE, AMMONIUM SULFATE, pH 5.9, VAPOR DIFFUSION, HANGING DROP	Resolution 1.50 Å
1GCI THE 0.78 ANGSTROMS STRUCTURE OF A SERINE PROTEASE-BACILLUS LENTUS SUBTILISIN Deposited 1998-09-02	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 1–269（269 aa）	Not recorded	SO4 SULFATE ION × 1 CA CALCIUM ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.9；FREE TEXT GOES HERE., pH 5.9	Resolution 0.78 Å R-free 0.103
1IAV STRUCTURE ON NATIVE (ASN 87) SUBTILISIN FROM BACILLUS LENTUS Deposited 2001-03-23	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 1–269（269 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.9；pH 5.90	Resolution 1.80 Å
1JEA ALTERED TOPOLOGY AND FLEXIBILITY IN ENGINEERED SUBTILISIN Deposited 1997-05-20	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1NDQ Bacillus lentus subtilisin Deposited 2002-12-09	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å R-free 0.229
1NDU Bacillus lentus subtilisin variant S101G/V104N Deposited 2002-12-09	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 1–269（269 aa）	Mutation：S101G, V104N	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.60 Å R-free 0.222
1Q5P S156E/S166D variant of Bacillus lentus subtilisin Deposited 2003-08-08	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 1–269（269 aa）	Mutation：S156E, S166D Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.60 Å
1SVN SAVINASE Deposited 1995-09-01	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.40 Å
1TK2 Crystal Structure of the Complex formed between Alkaline Proteinase Savinase and Gramicidin S at 1.5A Resolution Deposited 2004-06-08	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–269（269 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；0.33M NACL, 10% PEG 4000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K	Resolution 1.54 Å R-free 0.189
4CFY SAVINASE CRYSTAL STRUCTURES FOR COMBINED SINGLE CRYSTAL DIFFRACTION AND POWDER DIFFRACTION ANALYSIS Deposited 2013-11-19	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions 20 MG/ML PROTEIN, 4% PEG 4000, 0.33 M NACL, 1.5 MM CACL2, 18 MM CITRATE BUFFER PH 6.0	Resolution 1.17 Å R-free 0.119
4CFZ SAVINASE CRYSTAL STRUCTURES FOR COMBINED SINGLE CRYSTAL DIFFRACTION AND POWDER DIFFRACTION ANALYSIS Deposited 2013-11-19	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 1 NA SODIUM ION × 1 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions CRYSTALS FROM INDUSTRIAL PRODUCTION SUSPENSION	Resolution 1.57 Å R-free 0.180
4CG0 Savinase crystal structures for combined single crystal diffraction and powder diffraction analysis Deposited 2013-11-19	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions CRYSTALS FROM INDUSTRIAL PRODUCTION SUSPENSION	Resolution 1.36 Å R-free 0.154
5AQE Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase Deposited 2015-09-22	Different construct 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 1–269（269 aa） Fragment：MATURE PEPTIDE CHAIN	Not recorded	VOD (4-VINYLPHENYL)METHANESULFONIC ACID × 1 SO4 SULFATE ION × 1 CA CALCIUM ION × 1 GOL GLYCEROL × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions 9% PEG 3350, 50 MM AMMONIUM SULFATE, 0.1 M BIS-TRIS PH 5.5	Resolution 1.10 Å R-free 0.088
5ARB Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase Deposited 2015-09-24	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 1–269（269 aa） Fragment：MATURE PEPTIDE CHAIN, RESIDUES 1-269	Mutation：YES	CA CALCIUM ION × 1 GOL GLYCEROL × 3 EI3 5-methyl-2-(5-methylpyridin-2-yl)pyridine × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions 15% PEG 3350, 75 MM AMMONIUM SULPHATE, 0.1 M BIS TRIS PH 5.5	Resolution 1.15 Å R-free 0.121
5ARC Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase Deposited 2015-09-24	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 1–269（269 aa） Fragment：MATURE PEPTIDE CHAIN, RESIDUES 1-269	Mutation：YES	CA CALCIUM ION × 1 EI3 5-methyl-2-(5-methylpyridin-2-yl)pyridine × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；25% PEG 3350, 100 MM AMMONIUM SULPHATE, 0.1 M BIS TRIS PROPANE PH 8.5	Resolution 1.10 Å R-free 0.123
5ARD Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase Deposited 2015-09-24	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 1–269（269 aa） Fragment：MATURE PEPTIDE CHAIN, RESIDUES 1-269	Mutation：YES	CA CALCIUM ION × 1 GOL GLYCEROL × 2 EI3 5-methyl-2-(5-methylpyridin-2-yl)pyridine × 1 NI NICKEL (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；33% PEG 3350, 100 MM AMMONIUM SULFATE, 0.1 M TRIS PH 7.5	Resolution 1.55 Å R-free 0.154
6Y5S Crystal structure of savinase at cryogenic conditions Deposited 2020-02-25	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；0.2 M NaBr, 0.1 M Bis Tris propane, 20% PEG3350	Resolution 0.95 Å R-free 0.155
6Y5T Crystal structure of savinase at room temperature Deposited 2020-02-25	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 1–269（269 aa）	Not recorded	CA CALCIUM ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；0.2 M NaBr, 0.1 M Bis Tris propane, 20% PEG3350	Resolution 1.10 Å R-free 0.150

20 other PDB entries and 20 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	SUBS_BACLE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–269； UniProt 1–269 Author chain B； PDBConstruct 1–269； UniProt 1–269

Alpha-amylase/subtilisin inhibitor

Hordeum vulgare

UniProt P07596

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain C； UniProt 23–203	Not recorded	Subtilisin Savinase × 1 （P29600） CA CALCIUM ION × 2 CL CHLORIDE ION × 15 NA SODIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.85 Å R-free 0.239
2	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain D； UniProt 23–203	Not recorded	Subtilisin Savinase × 1 （P29600） CA CALCIUM ION × 2 CL CHLORIDE ION × 9 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.85 Å R-free 0.239
3	Protein heterocomplex Heteromer Protein × 8 PDB declaration: octameric（8） Consistent with protein copy count	Chain C； UniProt 23–203 Chain D； UniProt 23–203	Not recorded	Subtilisin Savinase × 4 （P29600） CA CALCIUM ION × 8 CL CHLORIDE ION × 48 NA SODIUM ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；0.1 M sodium acetate buffer pH 5.6 and 4 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.85 Å R-free 0.239

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 3BX1	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AVA AMY2/BASI PROTEIN-PROTEIN COMPLEX FROM BARLEY SEED Deposited 1997-09-15	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 23–203（181 aa）	Not recorded	CA CALCIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.7；pH 6.7	Resolution 1.90 Å R-free 0.269
1AVA AMY2/BASI PROTEIN-PROTEIN COMPLEX FROM BARLEY SEED Deposited 1997-09-15	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 23–203（181 aa）	Not recorded	CA CALCIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.7；pH 6.7	Resolution 1.90 Å R-free 0.269
2IWT Thioredoxin h2 (HvTrxh2) in a mixed disulfide complex with the target protein BASI Deposited 2006-07-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 22–203（182 aa）	Mutation：YES	FLC CITRATE ANION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；0.1 M CITRIC ACID PH 5.0, 12% PEG6000	Resolution 2.30 Å R-free 0.264

2 other PDB entries and 3 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	IAAS_HORVU
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain C； PDBConstruct 1–181； UniProt 23–203 Author chain D； PDBConstruct 1–181； UniProt 23–203

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	3bx1
Deposition date deposition_date	2008-01-11
Structure title title	Complex between the Barley alpha-Amylase/Subtilisin Inhibitor and the subtilisin Savinase
Keywords keywords	;Complex (Proteinase-Inhibitor) Enzyme inhibition, Savinase, Barley alpha-Amylase/Subtilisin Inhibitor, Calcium, Hydrolase, Metal-binding, Protease, Secreted, Serine protease, Sporulation, Alpha-amylase inhibitor, Protease inhibitor, Serine protease inhibitor, HYDROLASE-HYDROLASE INHIBITOR COMPLEX ;; HYDROLASE/HYDROLASE 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	29.84 Å
Radius of gyration Rg (electron density) rg_electron	29.07 Å
Forward intensity I(0) i0	156363000.00
Molecular weight molecular_weight	94273.0 kDa
Excluded volume excluded_volume	115760 Å³
Envelope volume envelope_volume	137760 Å³
Hydration-shell volume shell_volume	39105 Å³
Envelope diameter envelope_diameter	101.5 Å
Shell Rg shell_rg	36.71 Å
Envelope Rg envelope_rg	28.91 Å
Shape Rg shape_rg	29.06 Å
Total Rg total_rg	29.76 Å
Total atoms total_atoms	6600
Residues n_residues	900
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	95.4 Å
Rg (real space) rg_real	29.78 Å
Rg uncertainty (real space) rg_real_error	0.59 Å
I(0) (real space) i0_real	1.5640e+08
I(0) uncertainty (real space) i0_real_error	2.4340e+06
Rg (reciprocal space) rg_reciprocal	29.81 Å
I(0) (reciprocal space) i0_reciprocal	156400000.0000
Solution quality estimate total_estimate	0.8965
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	32.4 Å
Skewness Skewness skewness	0.294
Kurtosis Kurtosis kurtosis	-0.406
Angular range angular_range	— – 0.2650 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	118900000.0000
Real-space data points n_real_points	54
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.909; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.924

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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	Subtilisin Savinase
Molecular weight formula_weight	26718.4 kDa
EC 编号 ec_number	3.4.21.62
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	7228

AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR

来源 Source

来源生物 organism	Bacillus lentus
宿主生物 host_organism	Bacillus subtilis

Entity 2 Entity 2 polymer

Description description	Alpha-amylase/subtilisin inhibitor
Molecular weight formula_weight	19908.3 kDa
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	D,C

ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA

来源 Source

来源生物 organism	Hordeum vulgare
通用名 common_name	Barley
宿主生物 host_organism	Pichia pastoris

Entity 3 Entity 3 non-polymer

Description description	CALCIUM ION
Molecular weight formula_weight	40.1 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 4 Entity 4 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	24

Entity 5 Entity 5 non-polymer

Description description	SODIUM ION
Molecular weight formula_weight	23.0 kDa
Source method src_method	syn
Copy count entity_count	6

Entity 6 Entity 6 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	574

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7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d3bx1a_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.41 — Subtilisin-like
Superfamily Superfamily superfamily	c.41.1 — Subtilisin-like
Family Family family	c.41.1.1 — Subtilases

Domain ID domain_id	d3bx1b_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.41 — Subtilisin-like
Superfamily Superfamily superfamily	c.41.1 — Subtilisin-like
Family Family family	c.41.1.1 — Subtilases

Domain ID domain_id	d3bx1c_
Class class	b — All beta proteins
Fold Fold fold	b.42 — beta-Trefoil
Superfamily Superfamily superfamily	b.42.4 — STI-like
Family Family family	b.42.4.1 — Kunitz (STI) inhibitors

Domain ID domain_id	d3bx1d_
Class class	b — All beta proteins
Fold Fold fold	b.42 — beta-Trefoil
Superfamily Superfamily superfamily	b.42.4 — STI-like
Family Family family	b.42.4.1 — Kunitz (STI) inhibitors

CATH v4.4 (4 domains)

Domain ID domain_id	3bx1A00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	200 — Peptidase S8/S53 domain

Domain ID domain_id	3bx1B00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	200 — Peptidase S8/S53 domain

Domain ID domain_id	3bx1C00
Class class	2 — Mainly Beta
Architecture architecture	80 — Trefoil
Topology topology	10 — Trefoil (Acidic Fibroblast Growth Factor, subunit A)
Homologous superfamily homologous superfamily	50 —

Domain ID domain_id	3bx1D00
Class class	2 — Mainly Beta
Architecture architecture	80 — Trefoil
Topology topology	10 — Trefoil (Acidic Fibroblast Growth Factor, subunit A)
Homologous superfamily homologous superfamily	50 —

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8. Citations (1)

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Unit-cell length a length_a	100.637 Å
Unit-cell length b length_b	100.637 Å
Unit-cell length c length_c	216.242 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	16

Space group space_group	P 41 21 2
Space-group number int_tables_number	92
Crystal system crystal_system	—

Resolution resolution	1.850 Å
Low-resolution limit resolution_low	35.110 Å
R factor r_factor	0.2038
R_work r_work	0.2019
R_free r_free	0.2389

fit	/app/data/saxs_computation/bx/3bx1/3bx1.fit
pddf	/app/data/pr_computation/bx/3bx1/3bx1.pr.out
profile	/app/data/saxs_computation/bx/3bx1/3bx1.dat

Complex between the Barley alpha-Amylase/Subtilisin Inhibitor and the subtilisin Savinase

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

Subtilisin Savinase

State in the Current Structure

Other States of the Same Protein in the Database

Alpha-amylase/subtilisin inhibitor

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

6. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 water

7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)