5hi4

Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists

Method: X-RAY DIFFRACTION D_max: 160.2 Å Quality: SUSPICIOUS

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

Interleukin-17A

Homo sapiens

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 × 7 PDB declaration: heptameric（7） Consistent with protein copy count	Chain A； UniProt 24–155 Chain B； UniProt 24–155	Fragment：UNP residues 24-155	CAT-2000 FAB heavy chain × 2 CAT-2000 FAB light chain × 2 synthetic IL-17A peptide inhibitor × 1 63P (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；10% 2-propanol, 20-24% PEG 6K, 0.1 M sodium acetate pH=4.0-5.0	Resolution 1.80 Å R-free 0.224

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 5HI4	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2VXS Structure of IL-17A in complex with a potent, fully human neutralising antibody Deposited 2008-07-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain C 20–155（136 aa） Fragment：RESIDUES 20-155 Chain D 20–155（136 aa） Fragment：RESIDUES 20-155	Not recorded	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions 90.9 MM PCTP BUFFER PH 4.0, 9.1 MM PCTP BUFFER PH 9.5, 100 MM AMMONIUM SULPHATE, 14% W/V PEG3350	Resolution 2.63 Å R-free 0.264
2VXS Structure of IL-17A in complex with a potent, fully human neutralising antibody Deposited 2008-07-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain A 20–155（136 aa） Fragment：RESIDUES 20-155 Chain B 20–155（136 aa） Fragment：RESIDUES 20-155	Not recorded	SO4 SULFATE ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions 90.9 MM PCTP BUFFER PH 4.0, 9.1 MM PCTP BUFFER PH 9.5, 100 MM AMMONIUM SULPHATE, 14% W/V PEG3350	Resolution 2.63 Å R-free 0.264
4HR9 Human interleukin 17A Deposited 2012-10-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Mutation：N45D, C106S Mutation：N45D, C106S	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.48 Å R-free 0.233
4HSA Structure of interleukin 17a in complex with il17ra receptor Deposited 2012-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Mutation：N45D, C106S Mutation：N45D, C106S	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 3.15 Å R-free 0.232
4HSA Structure of interleukin 17a in complex with il17ra receptor Deposited 2012-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain D 34–155（122 aa） Chain E 34–155（122 aa）	Mutation：N45D, C106S Mutation：N45D, C106S	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 3.15 Å R-free 0.232
4QHU Crystal Structure of IL-17A/Fab6785 complex Deposited 2014-05-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain C 24–154（131 aa） Chain D 24–154（131 aa）	Mutation：K70Q Mutation：K70Q	GOL GLYCEROL × 5 CL CHLORIDE ION × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.1 M sodium acetate, 12% PEG 5000, 0.2 M lithium sulfate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.20 Å R-free 0.216
5HHV Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide Deposited 2016-01-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 10 PDB declaration: decameric	Chain A 34–155（122 aa） Fragment：UNP residues 34-155 Chain B 34–155（122 aa） Fragment：UNP residues 34-155	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；.02 mM CdCl2, 0.02 M MgCl2, 0.02 M NiCl2, 0.1 M NaOAc pH=4.2-4.9, and 24-28 % PEG MME 2000	Resolution 2.20 Å R-free 0.236
5HHX Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide Deposited 2016-01-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 10 PDB declaration: decameric	Chain A 18–155（138 aa） Fragment：UNP residues 20-155 Chain B 18–155（138 aa） Fragment：UNP residues 20-155	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.1 M NaOAc, pH=4.5 and 30% PEG MME 5000	Resolution 3.00 Å R-free 0.263
5HI3 Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists Deposited 2016-01-11	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric	Chain A 24–155（132 aa） Fragment：UNP residues 24-155 Chain B 24–155（132 aa） Fragment：UNP residues 24-155	Not recorded	63O N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；10% 2-propanol, 20-24% PEG 6K, 0.1 M sodium acetate pH=4.0-5.0	Resolution 2.15 Å R-free 0.231
5HI5 Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists Deposited 2016-01-11	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric	Chain A 24–155（132 aa） Fragment：UNP residues 24-155 Chain B 24–155（132 aa） Fragment：UNP residues 24-155	Not recorded	63Q (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；10% 2-propanol, 20-24% PEG 6K, 0.1 M sodium acetate pH=4.0-5.0	Resolution 1.80 Å R-free 0.219
5N7W Computationally designed functional antibody Deposited 2017-02-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain X 1–155（155 aa） Chain Y 1–155（155 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；18% (w/v) PEG-MME 2000, 100mM PCTP pH4.5	Resolution 1.96 Å R-free 0.250
5N92 Crystal Structure of Human IL-17AF Deposited 2017-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 24–155（132 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；293 K；0.1M Bis-Tris-Propane, 0.5M Succinic acid, pH 7.0	Resolution 2.30 Å R-free 0.241
5NAN Crystal Structure of human IL-17AF in complex with human IL-17RA Deposited 2017-02-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 24–155（132 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；0.1M HEPES, 15% PEG MME 5,000, 0.05M Ammonium Acetate	Resolution 3.30 Å R-free 0.243
5NAN Crystal Structure of human IL-17AF in complex with human IL-17RA Deposited 2017-02-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain D 24–155（132 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；0.1M HEPES, 15% PEG MME 5,000, 0.05M Ammonium Acetate	Resolution 3.30 Å R-free 0.243
5VB9 IL-17A in complex with peptide Deposited 2017-03-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 38–155（118 aa） Fragment：UNP residues 38-155	Not recorded	EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；281 K；Protein at 7.1 mg/ml in 10mM Bis-Tris pH 6.5, 10% glycerol, 150mM NaCl with 2 mM of peptide, equilibrated against a reservoir containing 20% PEG 3350 and 200mM Lithium Chloride.	Resolution 1.70 Å R-free 0.211
5VB9 IL-17A in complex with peptide Deposited 2017-03-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 38–155（118 aa） Fragment：UNP residues 38-155	Not recorded	EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；281 K；Protein at 7.1 mg/ml in 10mM Bis-Tris pH 6.5, 10% glycerol, 150mM NaCl with 2 mM of peptide, equilibrated against a reservoir containing 20% PEG 3350 and 200mM Lithium Chloride.	Resolution 1.70 Å R-free 0.211
6WIO Fab antigen complex Deposited 2020-04-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain C 1–155（155 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；294 K；20% PEG 3350 + 200mM Ammonium Chloride	Resolution 2.17 Å R-free 0.227
6WIR Fab antigen complex Deposited 2020-04-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain C 1–155（155 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；274 K；100mM Hepes pH 7, 15% PEG4K, 200mM Magnesium Chloride	Resolution 2.96 Å R-free 0.260
7AMA IL-17A in complex with small molecule modulators Deposited 2020-10-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 42–150（109 aa） Chain B 42–150（109 aa）	Not recorded	RMK ~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 10 000, isopropanol, sodium citrate	Resolution 2.48 Å R-free 0.255
7AMG IL-17A in complex with small molecule modulators Deposited 2020-10-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 42–150（109 aa） Chain B 42–150（109 aa）	Not recorded	RMQ (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 10000, isopropanol, sodium citrate	Resolution 3.18 Å R-free 0.227
7AMG IL-17A in complex with small molecule modulators Deposited 2020-10-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 42–150（109 aa） Chain D 42–150（109 aa）	Not recorded	RMQ (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 10000, isopropanol, sodium citrate	Resolution 3.18 Å R-free 0.227
7UWM Structure of the IL-17A-IL-17RA binary complex Deposited 2022-05-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric	Chain A 25–155（131 aa） Chain B 25–155（131 aa） Chain D 25–155（131 aa） Chain E 25–155（131 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 7	ELECTRON MICROSCOPY cryo-EM buffer pH 7.4 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 2.50 Å
7UWN Structure of the IL-17A-IL-17RA-IL-17RC ternary complex Deposited 2022-05-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 7 PDB declaration: heptameric	Chain A 24–155（132 aa） Chain B 24–155（132 aa） Chain D 24–155（132 aa） Chain E 24–155（132 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 9	ELECTRON MICROSCOPY cryo-EM buffer pH 7.4 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.01 Å
7WKX IL-17A in complex with the humanized antibody HB0017 Deposited 2022-01-12	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain E 20–155（136 aa） Chain F 20–155（136 aa）	Not recorded	MLA MALONIC ACID × 7 ACY ACETIC ACID × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；4% v/v Tacsimate pH 7.0, 12% w/v Polyethylene glycol 3,350	Resolution 2.81 Å R-free 0.254
7Z2M Crystal Structure of the 11.003 Fab in complex with human IL-17A Deposited 2022-02-28	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain J 34–155（122 aa） Chain K 34–155（122 aa）	Not recorded	GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2M sodium potassium tartrate, 20% (w/v) PEG 3,350	Resolution 1.90 Å R-free 0.227
7Z2M Crystal Structure of the 11.003 Fab in complex with human IL-17A Deposited 2022-02-28	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain G 34–155（122 aa） Chain I 34–155（122 aa）	Not recorded	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2M sodium potassium tartrate, 20% (w/v) PEG 3,350	Resolution 1.90 Å R-free 0.227
7ZAN Crystal Structure of human IL-17A in complex with IL-17RA and IL-17RC Deposited 2022-03-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric	Chain A 34–155（122 aa） Fragment：IL-17A Chain B 34–155（122 aa） Fragment：IL-17A	Mutation：N68D,C129S Mutation：N68D,C129S	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1M MES, 10.0% PEG DME 500	Resolution 5.06 Å R-free 0.353
8B7W Complex IL-17A/anti-IL-17A-76 Deposited 2022-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain C 34–155（122 aa）	Not recorded	GOL GLYCEROL × 2 CL CHLORIDE ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；297 K；1.05 M NaCl, 7% v/v ethanol, 30% glycerol.	Resolution 2.85 Å R-free 0.265
8CDG Crystal structure of human IL-17A cytokine in complex with macrocycle Deposited 2023-01-30	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	UTF (9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；291 K；100 mM sodium citrate buffer, pH 5.5, 8 % 2-propanol, and 10 % w/v PEG10k	Resolution 2.90 Å R-free 0.257
8DY1 Crystal Structure of scFv CAT2200 LH in complex with IL-17A Deposited 2022-08-03	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 A 35–155（121 aa）	Mutation：K93Q, C129S, A155Q	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；298 K；100 mM Tris, 200 mM LiSO4, 18% PEG 3350	Resolution 2.68 Å R-free 0.268
8DY1 Crystal Structure of scFv CAT2200 LH in complex with IL-17A Deposited 2022-08-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 35–155（121 aa）	Mutation：K93Q, C129S, A155Q	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；298 K；100 mM Tris, 200 mM LiSO4, 18% PEG 3350	Resolution 2.68 Å R-free 0.268
8DY5 Crystal Structure of spFv CAT2200 LH in complex with IL-17A Deposited 2022-08-03	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 C 35–155（121 aa）	Mutation：K93Q, C129S, A155Q	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；298 K；400 mM LiSO4, 15.5% PEG 3350	Resolution 2.20 Å R-free 0.232
8DY5 Crystal Structure of spFv CAT2200 LH in complex with IL-17A Deposited 2022-08-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 35–155（121 aa）	Mutation：K93Q, C129S, A155Q	CA CALCIUM ION × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；298 K；400 mM LiSO4, 15.5% PEG 3350	Resolution 2.20 Å R-free 0.232
8DYF IL17A homodimer bound to Compound 10 Deposited 2022-08-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	U5I (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；290.15 K；3.2M NaCl, 0.1M Tris, pH 8.5	Resolution 2.02 Å R-free 0.259
8DYG IL17A homodimer bound to Compound 7 Deposited 2022-08-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	U5Q (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；290.15 K；1.6-2.0M Sodium Formate, 0.1M Tris, pH 7.8-8.8	Resolution 1.49 Å R-free 0.233
8DYH IL17A homodimer bound to Compound 6 Deposited 2022-08-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	U5X (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；290.15 K；3.2M NaCl, 0.1M Tris, pH 8.5	Resolution 1.94 Å R-free 0.248
8DYI IL17A homodimer bound to Compound 5 Deposited 2022-08-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	U6C (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；290.15 K；3.2M NaCl, 0.1M Tris, pH 8.5	Resolution 2.28 Å R-free 0.311
8USR IL17A homodimer complexed to Compound 23 Deposited 2023-10-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	XCE ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；290 K；2 M NaCl, 0.1 M NaH2PO4, 0.1 M KH2PO4, 0.1 M MES pH 6.5	Resolution 1.83 Å R-free 0.250
8USR IL17A homodimer complexed to Compound 23 Deposited 2023-10-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 34–155（122 aa） Chain D 34–155（122 aa）	Not recorded	XCE ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；290 K；2 M NaCl, 0.1 M NaH2PO4, 0.1 M KH2PO4, 0.1 M MES pH 6.5	Resolution 1.83 Å R-free 0.250
8USS IL17A complexed to Compound 7 Deposited 2023-10-29	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 34–155（122 aa）	Not recorded	XCW 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；296 K；15% w/v PEG 8K, 0.2 M MgCl2, 0.1 M Tris pH 8.5	Resolution 1.47 Å R-free 0.235
9FKX Crystal structure of IL-17A in complex with compound 18 Deposited 2024-06-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	A1IDT (4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M citrate pH 5.5 10% PEG 10,000 12% isopropanol 10% ethylene glycol	Resolution 2.05 Å R-free 0.252
9FL3 Crystal structure of IL-17A in complex with compound 26 Deposited 2024-06-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	A1IDS (~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M citrate pH 5.5 10% PEG 10,000 12% isopropanol 10% ethylene glycol	Resolution 2.07 Å R-free 0.252
9H4D Crystal structure of IL-17A in complex with compound 18 Deposited 2024-10-18	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	A1ISH (E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3H-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M citric acid pH 5.5 10% PEG 10000 12% iso-propanol 10% ethylene glycol	Resolution 2.12 Å R-free 0.241
9H4O Crystal structure of IL-17A in complex with compound 11 Deposited 2024-10-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	SO4 SULFATE ION × 5 A1ISG (E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[[(4S)-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；293 K；0.1 M bis-tris pH 5.5 0.2 M lithium sulfate monohydrate 25% PEG 3350	Resolution 2.00 Å R-free 0.262
9H4O Crystal structure of IL-17A in complex with compound 11 Deposited 2024-10-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 34–155（122 aa） Chain D 34–155（122 aa）	Not recorded	SO4 SULFATE ION × 2 A1ISG (E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[[(4S)-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；293 K；0.1 M bis-tris pH 5.5 0.2 M lithium sulfate monohydrate 25% PEG 3350	Resolution 2.00 Å R-free 0.262
9SFX Secukinumab Fv in complex with human IL-17A Deposited 2025-08-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 10 PDB declaration: decameric	Chain C 20–155（136 aa）	Not recorded	GOL GLYCEROL × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；292 K；0.1M sodium acetate pH 4.6, 1.8M ammonium citrate dibasic	Resolution 2.60 Å R-free 0.213
9SG0 CJM112 Fv in complex with human IL-17A Deposited 2025-08-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain A 24–155（132 aa）	Not recorded	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；292 K；0.1M MES pH 6.5, 0.2M ammonium sulfate, 15% PEG 5,000 MME	Resolution 2.65 Å R-free 0.256
9SG2 Ixekizumab Fab in complex with human IL-17A Deposited 2025-08-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain A 20–155（136 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1M TRIS pH 8.5, 40% MPD	Resolution 2.92 Å R-free 0.246
9SGH Bimekizumab Fab in complex with human interleukin-17A Deposited 2025-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain I 34–155（122 aa） Chain J 34–155（122 aa）	Mutation：C129S Mutation：C129S	ZN ZINC ION × 6 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；0.2M zinc acetate, 0.1M imidazole pH 6.5, 10% PEG 8,000	Resolution 2.66 Å R-free 0.253
9SQI Crystal structure of IL-17A in complex with compound 21 Deposited 2025-09-22	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	A1JPQ ~{N}-[(~{S})-[3-[[(6~{R})-3-bromanyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide × 1 SO4 SULFATE ION × 7	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2M lithium sulfate 0.1M Bis-Tris pH 5.5 25% PEG 3,350	Resolution 1.48 Å R-free 0.226
9SQI Crystal structure of IL-17A in complex with compound 21 Deposited 2025-09-22	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 34–155（122 aa） Chain D 34–155（122 aa）	Not recorded	A1JPQ ~{N}-[(~{S})-[3-[[(6~{R})-3-bromanyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2M lithium sulfate 0.1M Bis-Tris pH 5.5 25% PEG 3,350	Resolution 1.48 Å R-free 0.226
9SQX Crystal structure of IL-17A in complex with compound 19 Deposited 2025-09-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	A1JPS ~{N}-[(~{S})-cyclohexyl-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]-1~{H}-1,2,4-triazol-5-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2M lithium sulfate 0.1M Bis-Tris pH 5.5 25% PEG 3,350	Resolution 1.41 Å R-free 0.227
9SQX Crystal structure of IL-17A in complex with compound 19 Deposited 2025-09-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 34–155（122 aa） Chain D 34–155（122 aa）	Not recorded	A1JPS ~{N}-[(~{S})-cyclohexyl-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]-1~{H}-1,2,4-triazol-5-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2M lithium sulfate 0.1M Bis-Tris pH 5.5 25% PEG 3,350	Resolution 1.41 Å R-free 0.227
9SR8 Crystal structure of IL-17A in complex with compound 22 Deposited 2025-09-24	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 34–155（122 aa） Chain B 34–155（122 aa）	Not recorded	A1JPU ~{N}-[(~{S})-[3-[[7-bromanyl-3-methyl-2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M citrate pH 5.5 10% PEG 10,000 12% isopropanol 10% ethylene glycol	Resolution 2.56 Å R-free 0.254
9YIC Crystal structure of human IL-17A in complex with Compound 1 Deposited 2025-10-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 35–155（121 aa） Chain B 35–155（121 aa）	Not recorded	A1CXF (3S)-N-[(3-{[(1S)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；295.15 K；13.7% PEG 6000, 0.1M sodium malonate pH 4.0, 1.3% methyl-2,4-pentanediol	Resolution 3.15 Å R-free 0.242
9YIC Crystal structure of human IL-17A in complex with Compound 1 Deposited 2025-10-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 35–155（121 aa） Chain D 35–155（121 aa）	Not recorded	A1CXF (3S)-N-[(3-{[(1S)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；295.15 K；13.7% PEG 6000, 0.1M sodium malonate pH 4.0, 1.3% methyl-2,4-pentanediol	Resolution 3.15 Å R-free 0.242

43 other PDB entries and 56 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	IL17_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–132； UniProt 24–155 Author chain B； PDBConstruct 1–132； UniProt 24–155

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	5hi4
Deposition date deposition_date	2016-01-11
Structure title title	Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists
Keywords keywords	IL-17A, psoriasis, MD simulation, sulfonyl fluoride, inhibitor, macrocycle, IMMUNE SYSTEM-INHIBITOR complex; IMMUNE SYSTEM/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	44.03 Å
Radius of gyration Rg (electron density) rg_electron	45.32 Å
Forward intensity I(0) i0	205603000.00
Molecular weight molecular_weight	114680.0 kDa
Excluded volume excluded_volume	142600 Å³
Envelope volume envelope_volume	198440 Å³
Hydration-shell volume shell_volume	41343 Å³
Envelope diameter envelope_diameter	173.1 Å
Shell Rg shell_rg	42.12 Å
Envelope Rg envelope_rg	45.84 Å
Shape Rg shape_rg	45.28 Å
Total Rg total_rg	45.27 Å
Total atoms total_atoms	8113
Residues n_residues	1042
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	160.2 Å
Rg (real space) rg_real	44.82 Å
Rg uncertainty (real space) rg_real_error	1.89 Å
I(0) (real space) i0_real	2.0560e+08
I(0) uncertainty (real space) i0_real_error	3.9850e+06
Rg (reciprocal space) rg_reciprocal	44.04 Å
I(0) (reciprocal space) i0_reciprocal	205400000.0000
Solution quality estimate total_estimate	0.4993
Solution quality rating solution_quality	SUSPICIOUS a SUSPICIOUS solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	35.6 Å
Skewness Skewness skewness	0.706
Kurtosis Kurtosis kurtosis	-0.031
Angular range angular_range	— – 0.1800 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	15510000.0000
Real-space data points n_real_points	37
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.544; Stabil: 1.000; Sysdev: 0.032; Positv: 1.000; Valcen: 0.395; Smooth: 0.361

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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	Interleukin-17A
Molecular weight formula_weight	15146.1 kDa
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	8461

GITIPRNPGCPNSEDKNFPRTVMVNLNIHNRNTNTNPKRSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPHCPNSFRLEKILVSVGCTCVTPIVHHVA

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 polymer

Description description	CAT-2000 FAB heavy chain
Molecular weight formula_weight	25053.9 kDa
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

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

GSHHHHHHGSENLYFQGEVQLLESGGGLVQPGGSLRLSCAASGFTFSSYAMSWVRQAPGKGLEWVSAISGSGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDLIHGVTRNWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPQPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS

来源 Source

来源生物 organism	Homo sapiens
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Homo sapiens

Entity 3 Entity 3 polymer

Description description	CAT-2000 FAB light chain
Molecular weight formula_weight	23006.3 kDa
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

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

NFMLTQPHSVSESPGKTVTISCTRSSGSLANYYVQWYQQRPGSSPTIVIFANNQRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQTYDPYSVVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTE

来源 Source

来源生物 organism	Homo sapiens
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Homo sapiens

Entity 4 Entity 4 polymer

Description description	synthetic IL-17A peptide inhibitor
Molecular weight formula_weight	1849.1 kDa
Source method src_method	syn
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	I

XIHVTIPADLWDWINK

Entity 5 Entity 5 non-polymer

Description description	;(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide ;
Molecular weight formula_weight	683.2 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	324

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7. Fold Classification (SCOP + CATH) 10 domains

CATH v4.4 (10 domains)

Domain ID domain_id	5hi4A00
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	90 — Cystine Knot Cytokines, subunit B
Homologous superfamily homologous superfamily	10 — Cystine-knot cytokines

Domain ID domain_id	5hi4B00
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	90 — Cystine Knot Cytokines, subunit B
Homologous superfamily homologous superfamily	10 — Cystine-knot cytokines

Domain ID domain_id	5hi4C01
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

Domain ID domain_id	5hi4C02
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

Domain ID domain_id	5hi4D01
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

Domain ID domain_id	5hi4D02
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

Domain ID domain_id	5hi4H01
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

Domain ID domain_id	5hi4H02
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

Domain ID domain_id	5hi4L01
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

Domain ID domain_id	5hi4L02
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	10 — Immunoglobulins

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8. Citations (1)

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Unit-cell length a length_a	91.240 Å
Unit-cell length b length_b	68.190 Å
Unit-cell length c length_c	100.120 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	91.33 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 1 21 1
Space-group number int_tables_number	4
Crystal system crystal_system	—

Resolution resolution	1.800 Å
Low-resolution limit resolution_low	50.050 Å
R factor r_factor	0.2008
R_work r_work	0.1995
R_free r_free	0.2238

fit	/app/data/saxs_computation/hi/5hi4/5hi4.fit
pddf	/app/data/pr_computation/hi/5hi4/5hi4.pr.out
profile	/app/data/saxs_computation/hi/5hi4/5hi4.dat

Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists

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

Interleukin-17A

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 polymer

Polymer Polymer

来源 Source

Entity 4 Entity 4 polymer

Polymer Polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 water

7. Fold Classification (SCOP + CATH) 10 domains

CATH v4.4 (10 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)