7iat

Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102811 from ECBL-96

Method: X-RAY DIFFRACTION D_max: 80.0 Å Quality: REASONABLE

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

NS2B co-factor

Zika virus

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 1411–1462 Chain B； UniProt 1498–1673	Mutation：C143S	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.53 Å R-free 0.205
2	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain C； UniProt 1411–1462 Chain D； UniProt 1498–1673	Mutation：C143S	A1CDM 2,3-dihydro-1H-1lambda~6~,2-benzothiazole-1,1-dione × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.53 Å R-free 0.205

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 7IAT	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
5GJ4 Structure of NS2B-NS3 Protease from Zika Virus caught after self-cleavage Deposited 2016-06-27	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 1411–1462（52 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain A 1492–1496（5 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain B 1497–1673（177 aa） Fragment：UNP residues 1497-1673 Chain E 1411–1462（52 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain E 1492–1496（5 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain F 1497–1673（177 aa） Fragment：UNP residues 1497-1673	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2 M Sodium Malonate, pH 4.0, 10% PEG 3350	Resolution 1.84 Å R-free 0.195
5GJ4 Structure of NS2B-NS3 Protease from Zika Virus caught after self-cleavage Deposited 2016-06-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain C 1411–1462（52 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain C 1492–1496（5 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain D 1497–1673（177 aa） Fragment：UNP residues 1497-1673 Chain G 1411–1462（52 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain G 1492–1496（5 aa） Fragment：UNP residues 1411-1462,UNP residues 1492-1496 Chain H 1497–1673（177 aa） Fragment：UNP residues 1497-1673	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2 M Sodium Malonate, pH 4.0, 10% PEG 3350	Resolution 1.84 Å R-free 0.195
5ZOB Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide Deposited 2018-04-12	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric	Chain B 1497–1673（177 aa） Chain H 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6	Resolution 2.00 Å R-free 0.279
5ZOB Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide Deposited 2018-04-12	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric	Chain D 1497–1673（177 aa） Chain F 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6	Resolution 2.00 Å R-free 0.279
6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000	Resolution 1.95 Å R-free 0.205
6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain D 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000	Resolution 1.95 Å R-free 0.205
6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain F 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000	Resolution 1.95 Å R-free 0.205
6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain H 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000	Resolution 1.95 Å R-free 0.205
6KK2 Crystal structure of Zika NS2B-NS3 protease with compound 2 Deposited 2019-07-23	Different construct 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 B 1497–1673（177 aa）	Not recorded	D9U 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium acetate trihydrate 4.6, 25% PEG 4000	Resolution 2.02 Å R-free 0.256
6KK3 Crystal structure of Zika NS2B-NS3 protease with compound 4 Deposited 2019-07-23	Different construct 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 B 1513–1666（154 aa）	Not recorded	DUU 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000	Resolution 2.05 Å R-free 0.217
6KK4 Crystal structure of Zika NS2B-NS3 protease with compound 9 Deposited 2019-07-23	Different construct 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 B 1497–1673（177 aa）	Not recorded	DE0 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000	Resolution 1.74 Å R-free 0.184
6KK5 Crystal structure of Zika NS2B-NS3 protease with compound 15 Deposited 2019-07-23	Different construct 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 B 1497–1673（177 aa）	Not recorded	DE6 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6	Resolution 2.03 Å R-free 0.231
6KK6 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-07-23	Different construct 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 B 1497–1673（177 aa）	Not recorded	SO4 SULFATE ION × 1 GOL GLYCEROL × 1 DV0 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate, 5% Propanol	Resolution 1.74 Å R-free 0.181
6KPQ Crystal structure of Zika NS2B-NS3 protease with compound 8 Deposited 2019-08-15	Different construct 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 B 1497–1673（177 aa）	Not recorded	DT0 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000	Resolution 2.62 Å R-free 0.246
6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000	Resolution 1.95 Å R-free 0.235
6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000	Resolution 1.95 Å R-free 0.235
6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1497–1673（177 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000	Resolution 1.95 Å R-free 0.235
6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 1497–1673（177 aa）	Not recorded	E60 2-sulfanylidene-1,3-thiazolidin-4-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000	Resolution 1.95 Å R-free 0.235
7DOC Crystal structure of Zika NS2B-NS3 protease with compound 5 Deposited 2020-12-14	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1513–1665（153 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000	Resolution 1.90 Å R-free 0.229
7DOC Crystal structure of Zika NS2B-NS3 protease with compound 5 Deposited 2020-12-14	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1514–1665（152 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000	Resolution 1.90 Å R-free 0.229
7DOC Crystal structure of Zika NS2B-NS3 protease with compound 5 Deposited 2020-12-14	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1510–1667（158 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000	Resolution 1.90 Å R-free 0.229
7IAQ Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102809 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.83 Å R-free 0.213
7IAQ Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102809 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CD2 (1S,3S)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.83 Å R-free 0.213
7IAR Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102546 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.70 Å R-free 0.227
7IAR Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102546 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CD1 2-(5-methylthiophen-2-yl)ethan-1-amine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.70 Å R-free 0.227
7IAS Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102659 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.54 Å R-free 0.210
7IAS Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102659 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CD0 5-methylfuran-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.54 Å R-free 0.210
7IAU Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102654 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.70 Å R-free 0.236
7IAU Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102654 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDZ 4-[2-(methylamino)ethyl]benzonitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.70 Å R-free 0.236
7IAV Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102592 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.53 Å R-free 0.220
7IAV Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102592 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDY N,5-dimethyl-1,3,4-thiadiazol-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.53 Å R-free 0.220
7IAW Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102818 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.45 Å R-free 0.193
7IAW Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102818 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	WQY 1-(quinolin-3-yl)methanamine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.45 Å R-free 0.193
7IAX Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103099 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	A1CDX 2-[(1S)-2,2-difluorocyclopentyl]ethan-1-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.60 Å R-free 0.203
7IAX Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103099 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDX 2-[(1S)-2,2-difluorocyclopentyl]ethan-1-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.60 Å R-free 0.203
7IAY Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103107 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.57 Å R-free 0.299
7IAY Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103107 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1EHQ 2-phenoxyethanamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.57 Å R-free 0.299
7IAZ Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103092 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.63 Å R-free 0.247
7IAZ Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103092 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDV 2-amino-5-bromopyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.63 Å R-free 0.247
7IB0 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102853 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	A1CDU (2S)-2-hydroxy-3-phenylpropanamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.60 Å R-free 0.209
7IB0 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102853 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.60 Å R-free 0.209
7IB1 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102869 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.65 Å R-free 0.207
7IB1 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102869 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDT N-(2-aminoethyl)thiophene-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.65 Å R-free 0.207
7IB2 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103118 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.51 Å R-free 0.206
7IB2 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103118 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDS 2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.51 Å R-free 0.206
7IB3 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103134 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.61 Å R-free 0.201
7IB3 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103134 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDR 1-(1-ethyl-1H-pyrrol-3-yl)methanamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.61 Å R-free 0.201
7IB4 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103292 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.62 Å R-free 0.197
7IB4 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103292 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDQ (3R,4S)-4-phenoxypyrrolidin-3-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.62 Å R-free 0.197
7IB5 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103238 from ECBL-96 Deposited 2025-05-21	Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.52 Å R-free 0.222
7IB5 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103238 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1411–1462（52 aa） Chain D 1498–1673（176 aa）	Mutation：C143S	A1CDP N-(2-fluorophenyl)piperidin-4-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.52 Å R-free 0.222
7IB6 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102680 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	A1CDO N-methyl-2,3-dihydro-1H-inden-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.60 Å R-free 0.234
7IB7 Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103119 from ECBL-96 Deposited 2025-05-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1411–1462（52 aa） Chain B 1498–1673（176 aa）	Mutation：C143S	A1CDN 4-methoxy-2,3-dihydro-1H-isoindole × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000	Resolution 1.55 Å R-free 0.210
7VLG Crystal structure of Zika NS2B-NS3 protease with compound MI2201 Deposited 2021-10-02	Different construct 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 B 1497–1673（177 aa）	Not recorded	SO4 SULFATE ION × 1 7PZ 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate	Resolution 1.77 Å R-free 0.197
7VLH Crystal structure of Zika NS2B-NS3 protease with compound MI2219 Deposited 2021-10-02	Different construct 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 B 1497–1673（177 aa）	Not recorded	7Q3 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate	Resolution 2.62 Å R-free 0.289
7VLI Crystal structure of Zika NS2B-NS3 protease with compound MI2220 Deposited 2021-10-02	Different construct 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 B 1497–1673（177 aa）	Not recorded	7QG 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate	Resolution 2.38 Å R-free 0.288
8PN6 Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus Deposited 2023-06-29	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1507–1673（167 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)	Resolution 1.61 Å R-free 0.258

32 other PDB entries and 57 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	A0A142IX72_ZIKV
Isoform	—
PDB entities	1, 2
Chains and sequence ranges	Author chain A； PDBConstruct 2–53； UniProt 1411–1462 Author chain C； PDBConstruct 2–53； UniProt 1411–1462 Author chain B； PDBConstruct 1–176； UniProt 1498–1673 Author chain D； PDBConstruct 1–176； UniProt 1498–1673

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.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	7iat
Deposition date deposition_date	2025-05-21
Structure title title	Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102811 from ECBL-96
Keywords keywords	crystallographic fragment screening, NS2B-NS3 Zika protease, ECBL-96 fragment library, VIRAL PROTEIN; VIRAL PROTEIN
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	23.61 Å
Radius of gyration Rg (electron density) rg_electron	22.63 Å
Forward intensity I(0) i0	29755500.00
Molecular weight molecular_weight	41523.0 kDa
Excluded volume excluded_volume	51850 Å³
Envelope volume envelope_volume	63453 Å³
Hydration-shell volume shell_volume	23378 Å³
Envelope diameter envelope_diameter	80.3 Å
Shell Rg shell_rg	29.33 Å
Envelope Rg envelope_rg	22.90 Å
Shape Rg shape_rg	22.63 Å
Total Rg total_rg	23.48 Å
Total atoms total_atoms	5791
Residues n_residues	385
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	80.0 Å
Rg (real space) rg_real	23.57 Å
Rg uncertainty (real space) rg_real_error	0.66 Å
I(0) (real space) i0_real	2.9760e+07
I(0) uncertainty (real space) i0_real_error	4.3330e+05
Rg (reciprocal space) rg_reciprocal	23.58 Å
I(0) (reciprocal space) i0_reciprocal	29760000.0000
Solution quality estimate total_estimate	0.6413
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.5 Å
Skewness Skewness skewness	0.284
Kurtosis Kurtosis kurtosis	-0.460
Angular range angular_range	— – 0.3350 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	9506000.0000
Real-space data points n_real_points	65
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.837; Stabil: 0.999; Sysdev: 0.286; Positv: 1.000; Valcen: 0.968; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	NS2B co-factor
Molecular weight formula_weight	5865.4 kDa
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,C
Atom count atom_count	6004

MTGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEEDGPPMRE

来源 Source

来源生物 organism	Zika virus
NCBI Class编号 ncbi_taxonomy_id	64320
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 polymer

Description description	NS3 protease
Molecular weight formula_weight	18877.4 kDa
Mutation mutation	C143S
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

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

GALWDVPAPKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKSGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE

来源 Source

来源生物 organism	Zika virus
NCBI Class编号 ncbi_taxonomy_id	64320
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 3 Entity 3 non-polymer

Description description	2,3-dihydro-1H-1lambda~6~,2-benzothiazole-1,1-dione
Molecular weight formula_weight	169.2 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	146

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8. Citations (1)

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Unit-cell length a length_a	60.540 Å
Unit-cell length b length_b	60.540 Å
Unit-cell length c length_c	214.730 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 43 21 2
Space-group number int_tables_number	96
Crystal system crystal_system	—

Resolution resolution	1.530 Å
Low-resolution limit resolution_low	41.980 Å
R factor r_factor	0.1852
R_work r_work	0.1845
R_free r_free	0.2047

fit	/app/data/saxs_computation/ia/7iat/7iat.fit
pddf	/app/data/pr_computation/ia/7iat/7iat.pr.out
profile	/app/data/saxs_computation/ia/7iat/7iat.dat

Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102811 from ECBL-96

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

NS2B co-factor

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 (4)

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 water

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)