3q77

Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor

Method: X-RAY DIFFRACTION D_max: 57.6 Å Quality: GOOD

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

Neutrophil elastase

OrganismNot specified

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Other combination Monomer Protein × 1 其他Polymer 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 30–247	Fragment：UNP residues 30-247	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2HY 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；20% w/v PEG3350, 0.2 M ammonium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.00 Å R-free 0.203

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 3Q77	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1B0F CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE WITH MDL 101, 146 Deposited 1998-11-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	SEI 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；pH 5.00	Resolution 3.00 Å
1H1B Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151) Deposited 2002-07-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 30–50（21 aa） Chain A 51–108（58 aa） Chain A 109–110（2 aa） Chain A 111–160（50 aa） Chain A 161–174（14 aa） Chain A 175–183（9 aa） Chain A 184–200（17 aa） Chain A 201–202（2 aa） Chain A 203–247（45 aa） Chain B 30–50（21 aa） Chain B 51–108（58 aa） Chain B 109–110（2 aa） Chain B 111–160（50 aa） Chain B 161–174（14 aa） Chain B 175–183（9 aa） Chain B 184–200（17 aa） Chain B 201–202（2 aa） Chain B 203–247（45 aa）	Not recorded	151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；HNE/GW475151 COMPLEX 10MG/ML IN 10MM NA CITRATE PH 5.0. HANGING DROPS OF EQUAL VOLUMES OF PROTEIN AND PRECIPITANT. PRECIPITANT 1.1-1.2M AMMONIUM SULPHATE, 100MM CITRATE PH 3.8-4.0, ROOM TEMP.	Resolution 2.00 Å R-free 0.310
1HNE Structure of human neutrophil elastase in complex with a peptide chloromethyl ketone inhibitor at 1.84-angstroms resolution Deposited 1989-04-10	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 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.84 Å
1PPF X-RAY CRYSTAL STRUCTURE OF THE COMPLEX OF HUMAN LEUKOCYTE ELASTASE (PMN ELASTASE) AND THE THIRD DOMAIN OF THE TURKEY OVOMUCOID INHIBITOR Deposited 1991-10-24	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1PPG The refined 2.3 angstroms crystal structure of human leukocyte elastase in a complex with a valine chloromethyl ketone inhibitor Deposited 1991-10-24	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric	Chain E 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.30 Å
1PPG The refined 2.3 angstroms crystal structure of human leukocyte elastase in a complex with a valine chloromethyl ketone inhibitor Deposited 1991-10-24	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.30 Å
2RG3 Covalent complex structure of elastase Deposited 2007-10-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；293 K；PEG, HEPES, pH 7.0, VAPOR DIFFUSION, temperature 293K	Resolution 1.80 Å
2Z7F Crystal structure of the complex of human neutrophil elastase with 1/2SLPI Deposited 2007-08-20	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 30–247（218 aa） Fragment：Peptidase S1 domain	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.1M Na-Acetate, 2.0M Na-Formate, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K	Resolution 1.70 Å R-free 0.231
3Q76 Structure of human neutrophil elastase (uncomplexed) Deposited 2011-01-04	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；1.9 M ammonium sulfate, 5% w/v PEG400, 0.1 M MES-NaOH, 20% v/v glycerol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.86 Å R-free 0.214
3Q76 Structure of human neutrophil elastase (uncomplexed) Deposited 2011-01-04	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；1.9 M ammonium sulfate, 5% w/v PEG400, 0.1 M MES-NaOH, 20% v/v glycerol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.86 Å R-free 0.214
4NZL Extracellular proteins of Staphylococcus aureus inhibit the neutrophil serine proteases Deposited 2013-12-12	Different construct 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 30–247（218 aa） Fragment：mature neutrophil elastase	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；298 K；1.0 M succinic acid, 0.1 M Na-HEPES, 1% (w/v) PEG 2000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.85 Å R-free 0.207
4WVP Crystal structure of an activity-based probe HNE complex Deposited 2014-11-06	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 30–247（218 aa）	Not recorded	SO4 SULFATE ION × 3 EDO 1,2-ETHANEDIOL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH8, 0.8M ammonium sulfate	Resolution 1.63 Å R-free 0.169
4WVP Crystal structure of an activity-based probe HNE complex Deposited 2014-11-06	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 6 PDB declaration: hexameric	Chain E 30–247（218 aa）	Not recorded	SO4 SULFATE ION × 9 EDO 1,2-ETHANEDIOL × 18	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH8, 0.8M ammonium sulfate	Resolution 1.63 Å R-free 0.169
5A09 Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-04-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa） Fragment：RESIDUES 30-247	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 JJD 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions 28%PEG4000, 0.1MTRIS/HCL AT PH 8.2, 0.7MLICL	Resolution 1.81 Å R-free 0.239
5A0A Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-04-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain E 30–247（218 aa）	Not recorded	JJS 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions 28%PEG4000,0.1MTRIS/HCL AT PH 8.2,0.7MLICL	Resolution 1.78 Å R-free 0.204
5A0B Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-04-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 JJX (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions 15% PEG6000, 0.2M AMMONIUM CITRATE	Resolution 2.23 Å R-free 0.218
5A0C Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-04-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa） Fragment：UNP RESIDUES 30-247	Not recorded	JJV (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 XPE 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions 0.1M MES AT PH6.5,1.2M SODIUMMALONATE	Resolution 2.10 Å R-free 0.213
5A0C Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-04-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–247（218 aa） Fragment：UNP RESIDUES 30-247	Not recorded	JJV (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions 0.1M MES AT PH6.5,1.2M SODIUMMALONATE	Resolution 2.10 Å R-free 0.213
5A8X Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-07-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 IUY ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.23 Å R-free 0.223
5A8Y Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-07-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	VBM METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}CARBAMATE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 MLI MALONATE ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å R-free 0.221
5A8Z Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor Deposited 2015-07-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 IUL 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.236
5ABW Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases Deposited 2015-08-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa） Fragment：UNP RESIDUES 30-247	Not recorded	WQQ 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE × 1 CL CHLORIDE ION × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.60 Å R-free 0.194
6E69 Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments Deposited 2018-07-24	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	HVP 2-(fluorosulfonyl)benzene-1-sulfonic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；0.3 M ammonium citrate, pH 5.0, 14% w/v PEG3350	Resolution 2.33 Å R-free 0.241
6E69 Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments Deposited 2018-07-24	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	HVP 2-(fluorosulfonyl)benzene-1-sulfonic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；0.3 M ammonium citrate, pH 5.0, 14% w/v PEG3350	Resolution 2.33 Å R-free 0.241
6E69 Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments Deposited 2018-07-24	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	HVP 2-(fluorosulfonyl)benzene-1-sulfonic acid × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；0.3 M ammonium citrate, pH 5.0, 14% w/v PEG3350	Resolution 2.33 Å R-free 0.241
6E69 Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments Deposited 2018-07-24	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain D 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	HVP 2-(fluorosulfonyl)benzene-1-sulfonic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；0.3 M ammonium citrate, pH 5.0, 14% w/v PEG3350	Resolution 2.33 Å R-free 0.241
6F5M Crystal structure of highly glycosylated human leukocyte elastase in complex with a thiazolidinedione inhibitor Deposited 2017-12-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	SO4 SULFATE ION × 2 ACT ACETATE ION × 2 CQH 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；HLE from human blood was purchased from SERVA as a lyophilisate in the presence of sodium acetate puffer, pH 5.5. The lyophilisate was disolved in water so that the HLE concentration was 5 mg/ml (170 micromolar) and the acetate concentration 250 millimolar. 120 microliter dissolved HNE lysophilisate was mixed with 6 microliter inhibitor solution (10 mM in DMSO). 1 microliter of the resulting HLE/inhibitor mixture was mixed with 0.5 microliter reservoir solution which was composed of 20 % PEG MME 5000, 0.2 M potassium sulphate. Repeated seeding was necessary to get usable crystals. In the final seeding step the reservoir was composed of 20 % PEG MME 5000, 0.2 M sodium sulphate.	Resolution 2.70 Å R-free 0.234
6F5M Crystal structure of highly glycosylated human leukocyte elastase in complex with a thiazolidinedione inhibitor Deposited 2017-12-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–247（218 aa）	Not recorded	SO4 SULFATE ION × 2 ACT ACETATE ION × 1 CQH 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；HLE from human blood was purchased from SERVA as a lyophilisate in the presence of sodium acetate puffer, pH 5.5. The lyophilisate was disolved in water so that the HLE concentration was 5 mg/ml (170 micromolar) and the acetate concentration 250 millimolar. 120 microliter dissolved HNE lysophilisate was mixed with 6 microliter inhibitor solution (10 mM in DMSO). 1 microliter of the resulting HLE/inhibitor mixture was mixed with 0.5 microliter reservoir solution which was composed of 20 % PEG MME 5000, 0.2 M potassium sulphate. Repeated seeding was necessary to get usable crystals. In the final seeding step the reservoir was composed of 20 % PEG MME 5000, 0.2 M sodium sulphate.	Resolution 2.70 Å R-free 0.234
6SMA Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 Deposited 2019-08-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	BR BROMIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；293.15 K；24% PEG Smear Broad 0.1 M Tris-HCl pH 7.2 0.1 M KSCN 0.1M NaBr	Resolution 2.59 Å R-free 0.258
6SMA Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 Deposited 2019-08-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–247（218 aa）	Not recorded	BR BROMIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；293.15 K；24% PEG Smear Broad 0.1 M Tris-HCl pH 7.2 0.1 M KSCN 0.1M NaBr	Resolution 2.59 Å R-free 0.258
6SMA Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 Deposited 2019-08-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–247（218 aa）	Not recorded	BR BROMIDE ION × 2 LKK 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；293.15 K；24% PEG Smear Broad 0.1 M Tris-HCl pH 7.2 0.1 M KSCN 0.1M NaBr	Resolution 2.59 Å R-free 0.258
7CBK Structure of Human Neutrophil Elastase Ecotin complex Deposited 2020-06-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 1–267（267 aa） Chain D 1–267（267 aa）	Not recorded	GOL GLYCEROL × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5 and 25% w/v Polyethylene glycol 3,350	Resolution 2.70 Å R-free 0.266
7WHU Human Neutrophil Elastase in-complex with Ecotin Peptide Deposited 2021-12-31	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–267（267 aa）	Not recorded	GOL GLYCEROL × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；297 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5 and 25% w/v Polyethylene glycol 3350 (PEG3350)	Resolution 2.89 Å R-free 0.306
7WHU Human Neutrophil Elastase in-complex with Ecotin Peptide Deposited 2021-12-31	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–267（267 aa）	Not recorded	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；297 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5 and 25% w/v Polyethylene glycol 3350 (PEG3350)	Resolution 2.89 Å R-free 0.306
7WHU Human Neutrophil Elastase in-complex with Ecotin Peptide Deposited 2021-12-31	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1–267（267 aa）	Not recorded	GOL GLYCEROL × 3 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；297 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5 and 25% w/v Polyethylene glycol 3350 (PEG3350)	Resolution 2.89 Å R-free 0.306
7WHU Human Neutrophil Elastase in-complex with Ecotin Peptide Deposited 2021-12-31	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 1–267（267 aa）	Not recorded	GOL GLYCEROL × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；297 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5 and 25% w/v Polyethylene glycol 3350 (PEG3350)	Resolution 2.89 Å R-free 0.306
8D4Q Crystal Structure of Neutrophil Elastase Inhibited by Eap1 from S. aureus Deposited 2022-06-02	Different construct 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 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.2；293 K；0.1M sodium citrate (pH 5.2), 12% (w/v) PEG-6000	Resolution 2.20 Å R-free 0.217
8D4Q Crystal Structure of Neutrophil Elastase Inhibited by Eap1 from S. aureus Deposited 2022-06-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.2；293 K；0.1M sodium citrate (pH 5.2), 12% (w/v) PEG-6000	Resolution 2.20 Å R-free 0.217
8D4U Crystal Structure of Neutrophil Elastase Inhibited by Eap2 from S. aureus Deposited 2022-06-02	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 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1M HEPES (pH 7.5), 0.2M Lithium Sulfate, 25%(w/v) PEG-3350	Resolution 1.90 Å R-free 0.230
8D4U Crystal Structure of Neutrophil Elastase Inhibited by Eap2 from S. aureus Deposited 2022-06-02	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 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1M HEPES (pH 7.5), 0.2M Lithium Sulfate, 25%(w/v) PEG-3350	Resolution 1.90 Å R-free 0.230
8D7I Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap1 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；0.1M BisTris, 0.2M sodium/potassium tartrate, 14% PEG-8000	Resolution 3.63 Å R-free 0.217
8D7I Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap1 from S. aureus Deposited 2022-06-07	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 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；0.1M BisTris, 0.2M sodium/potassium tartrate, 14% PEG-8000	Resolution 3.63 Å R-free 0.217
8D7I Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap1 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain G 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；0.1M BisTris, 0.2M sodium/potassium tartrate, 14% PEG-8000	Resolution 3.63 Å R-free 0.217
8D7I Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap1 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain J 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；0.1M BisTris, 0.2M sodium/potassium tartrate, 14% PEG-8000	Resolution 3.63 Å R-free 0.217
8D7I Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap1 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain M 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；0.1M BisTris, 0.2M sodium/potassium tartrate, 14% PEG-8000	Resolution 3.63 Å R-free 0.217
8D7I Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap1 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain P 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；0.1M BisTris, 0.2M sodium/potassium tartrate, 14% PEG-8000	Resolution 3.63 Å R-free 0.217
8D7K Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap2 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3.6；293 K；0.1M Citric acid, 0.15M Lithium Sulfate, 12% PEG-6000	Resolution 3.10 Å R-free 0.258
8D7K Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap2 from S. aureus Deposited 2022-06-07	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 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3.6；293 K；0.1M Citric acid, 0.15M Lithium Sulfate, 12% PEG-6000	Resolution 3.10 Å R-free 0.258
8D7K Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap2 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain G 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3.6；293 K；0.1M Citric acid, 0.15M Lithium Sulfate, 12% PEG-6000	Resolution 3.10 Å R-free 0.258
8D7K Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap2 from S. aureus Deposited 2022-06-07	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain J 30–247（218 aa） Fragment：UNP residues 30-247	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3.6；293 K；0.1M Citric acid, 0.15M Lithium Sulfate, 12% PEG-6000	Resolution 3.10 Å R-free 0.258
8G24 Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 5.5 Deposited 2023-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain B 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1 M Bis-Tris, 0.2 M sodium chloride, 26% w/v PDB3350	Resolution 1.82 Å R-free 0.249
8G25 Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 7.5 Deposited 2023-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain B 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, 0.2 M lithium sulfate, 26% w/v PEG3350	Resolution 1.80 Å R-free 0.283
8G25 Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 7.5 Deposited 2023-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain E 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, 0.2 M lithium sulfate, 26% w/v PEG3350	Resolution 1.80 Å R-free 0.283
8G25 Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 7.5 Deposited 2023-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain H 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, 0.2 M lithium sulfate, 26% w/v PEG3350	Resolution 1.80 Å R-free 0.283
8G26 Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 8.5 Deposited 2023-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain B 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Tris, 0.2 M magnesium chloride, 25% PEG3350	Resolution 1.85 Å R-free 0.238
8QGX Complex between human neutrophil elastase with nanobody NbE201 Deposited 2023-09-06	Different construct 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 30–247（218 aa）	Not recorded	PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；The crystals were grown at 20oC using the sitting drop vapor diffusion method. The drop contained 0.2 uL of hNE in complex with NbE201 at a concentration of 15 mg/mL and 0.2 uL of 0.1M HEPES pH7 buffer with 10 per cent (v/v) polyethylene glycol 5000 monomethyl ether and 5 per cent (v/v) tacsimate. The crystals were transferred to a cryoprotectant solution containing 33 per cent (v/v) polyethylene glycol 6000 and 33 per cent (v/v) glycerol before being frozen in liquid nitrogen.	Resolution 2.30 Å R-free 0.271
8VK5 Human Sputum Leucocyte Elastase (uncomplexed) Deposited 2024-01-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain E 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；296 K；0.2 M Lithium sulfate monohydrate, 0.1 M TRIS hydrochloride pH 8.5, 30% w/v Polyethylene glycol 4,000	Resolution 1.56 Å R-free 0.159
9ASS Crystal Structure of Neutrophil Elastase Inhibited by Eap4 from S. aureus Deposited 2024-02-26	Different construct 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 30–247（218 aa）	Not recorded	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.01 M zinc sulfate heptahydrate 0.1M MES (pH 6.5) 25% (v/v) peg-550MME	Resolution 1.75 Å R-free 0.212
9ASX BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap3 of S. aureus Deposited 2024-02-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain B 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M ammonium citrate 0.1 M imidazole (pH 6.8) 22% (w/v) peg-2kMME	Resolution 1.96 Å R-free 0.228
9ATK BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap4 of S. aureus Deposited 2024-02-27	Different construct 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 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M sodium citrate (pH 5.5) 12% (w/v) PEG-6K	Resolution 2.11 Å R-free 0.233
9ATK BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap4 of S. aureus Deposited 2024-02-27	Different construct 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 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M sodium citrate (pH 5.5) 12% (w/v) PEG-6K	Resolution 2.11 Å R-free 0.233
9ATK BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap4 of S. aureus Deposited 2024-02-27	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain G 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M sodium citrate (pH 5.5) 12% (w/v) PEG-6K	Resolution 2.11 Å R-free 0.233
9ATK BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap4 of S. aureus Deposited 2024-02-27	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain J 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M sodium citrate (pH 5.5) 12% (w/v) PEG-6K	Resolution 2.11 Å R-free 0.233
9ATU Bifunctional Inhibition of Neutrophil Elastase by Eap4 from S. aureus Deposited 2024-02-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 30–247（218 aa） Chain F 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M ammonium acetate 0.1 M Tris-HCl (pH 8.0) 17% (w/v) PEG-10K	Resolution 2.05 Å R-free 0.237
9ATU Bifunctional Inhibition of Neutrophil Elastase by Eap4 from S. aureus Deposited 2024-02-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 6 PDB declaration: hexameric	Chain A 30–247（218 aa） Chain C 30–247（218 aa） Chain D 30–247（218 aa） Chain F 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M ammonium acetate 0.1 M Tris-HCl (pH 8.0) 17% (w/v) PEG-10K	Resolution 2.05 Å R-free 0.237
9ATU Bifunctional Inhibition of Neutrophil Elastase by Eap4 from S. aureus Deposited 2024-02-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 30–247（218 aa） Chain C 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M ammonium acetate 0.1 M Tris-HCl (pH 8.0) 17% (w/v) PEG-10K	Resolution 2.05 Å R-free 0.237
9ATU Bifunctional Inhibition of Neutrophil Elastase by Eap4 from S. aureus Deposited 2024-02-27	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M ammonium acetate 0.1 M Tris-HCl (pH 8.0) 17% (w/v) PEG-10K	Resolution 2.05 Å R-free 0.237
9ATU Bifunctional Inhibition of Neutrophil Elastase by Eap4 from S. aureus Deposited 2024-02-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Other combination Heteromer；Protein × 3 PDB declaration: trimeric	Chain D 30–247（218 aa） Chain F 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M ammonium acetate 0.1 M Tris-HCl (pH 8.0) 17% (w/v) PEG-10K	Resolution 2.05 Å R-free 0.237
9ATU Bifunctional Inhibition of Neutrophil Elastase by Eap4 from S. aureus Deposited 2024-02-27	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 30–247（218 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M ammonium acetate 0.1 M Tris-HCl (pH 8.0) 17% (w/v) PEG-10K	Resolution 2.05 Å R-free 0.237
9SI4 Structure of human neutrophil elastase in complex with a 5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one inhibitor Deposited 2025-08-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–247（218 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 FUC alpha-L-fucopyranose × 1 A1JN2 methyl (5~{R})-5-[4-cyano-2-[2-(trimethyl-$l^{4}-azanyl)ethyl]phenyl]-7-methyl-3-oxidanylidene-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；18% PEG-3350, 0.2M ammonium citrate	Resolution 1.14 Å R-free 0.155

37 other PDB entries and 70 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	ELNE_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–218； UniProt 30–247

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	3q77
Deposition date deposition_date	2011-01-04
Structure title title	Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Keywords keywords	trypsin family fold, protease, HYDROLASE, 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	17.42 Å
Radius of gyration Rg (electron density) rg_electron	16.14 Å
Forward intensity I(0) i0	11250100.00
Molecular weight molecular_weight	24511.0 kDa
Excluded volume excluded_volume	30540 Å³
Envelope volume envelope_volume	34047 Å³
Hydration-shell volume shell_volume	17175 Å³
Envelope diameter envelope_diameter	52.8 Å
Shell Rg shell_rg	22.75 Å
Envelope Rg envelope_rg	16.50 Å
Shape Rg shape_rg	16.13 Å
Total Rg total_rg	17.20 Å
Total atoms total_atoms	1720
Residues n_residues	210
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	57.6 Å
Rg (real space) rg_real	17.28 Å
Rg uncertainty (real space) rg_real_error	0.35 Å
I(0) (real space) i0_real	1.1250e+07
I(0) uncertainty (real space) i0_real_error	1.4780e+05
Rg (reciprocal space) rg_reciprocal	17.30 Å
I(0) (reciprocal space) i0_reciprocal	11250000.0000
Solution quality estimate total_estimate	0.7979
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	22.3 Å
Skewness Skewness skewness	0.099
Kurtosis Kurtosis kurtosis	-0.458
Angular range angular_range	— – 0.4550 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	3991000.0000
Real-space data points n_real_points	76
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.790; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Neutrophil elastase
Molecular weight formula_weight	23319.0 kDa
EC 编号 ec_number	3.4.21.37
Source method src_method	nat
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	1856

IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ

Entity 2 Entity 2 branched

Description description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Molecular weight formula_weight	570.5 kDa
Source method src_method	man
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	2-acetamido-2-deoxy-beta-D-glucopyranose
Molecular weight formula_weight	221.2 kDa
Source method src_method	man
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Molecular weight formula_weight	445.4 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	136

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7. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d3q77a_
Class class	b — All beta proteins
Fold Fold fold	b.47 — Trypsin-like serine proteases
Superfamily Superfamily superfamily	b.47.1 — Trypsin-like serine proteases
Family Family family	b.47.1.2 — Eukaryotic proteases

CATH v4.4 (2 domains)

Domain ID domain_id	3q77A01
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	10 — Thrombin, subunit H
Homologous superfamily homologous superfamily	10 — Trypsin-like serine proteases

Domain ID domain_id	3q77A02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	10 — Thrombin, subunit H
Homologous superfamily homologous superfamily	10 — Trypsin-like serine proteases

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8. Citations (1)

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Unit-cell length a length_a	73.732 Å
Unit-cell length b length_b	73.732 Å
Unit-cell length c length_c	70.658 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 63
Space-group number int_tables_number	173
Crystal system crystal_system	—

Resolution resolution	1.998 Å
Low-resolution limit resolution_low	24.134 Å
R factor r_factor	0.1608
R_work r_work	0.1586
R_free r_free	0.2032

fit	/app/data/saxs_computation/q7/3q77/3q77.fit
pddf	/app/data/pr_computation/q7/3q77/3q77.pr.out
profile	/app/data/saxs_computation/q7/3q77/3q77.dat