4pi3

Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)

Method: X-RAY DIFFRACTION D_max: 74.9 Å Quality: GOOD

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

Cruzipain

Trypanosoma cruzi

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 122–337	Fragment：UNP residues 122-337	2V5 N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M Magnesium acetate, 30% (+/-)-2-Methyl-2,4-Pentanediol and 0.1 M Sodium cacodylate	Resolution 1.27 Å R-free 0.197
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 122–337	Fragment：UNP residues 122-337	2V5 N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M Magnesium acetate, 30% (+/-)-2-Methyl-2,4-Pentanediol and 0.1 M Sodium cacodylate	Resolution 1.27 Å R-free 0.197

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 4PI3	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AIM CRUZAIN INHIBITED BY BENZOYL-TYROSINE-ALANINE-FLUOROMETHYLKETONE Deposited 1997-04-21	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Mutation：213 STOP	ZYA BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions vapor diffusion - hanging drop - seeding；pH 5.5；PROTEIN WAS CRYSTALLIZED FROM 0.8M NA CITRATE, PH 5.5. THE HANGING DROPS WERE MICRO-SEEDED., vapor diffusion - hanging drop - seeding	Resolution 2.00 Å R-free 0.247
1EWL CRYSTAL STRUCTURE OF CRUZAIN BOUND TO WRR-99 Deposited 2000-04-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.25；292 K；0.9M NaCitrate, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 2.00 Å R-free 0.233
1EWM THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-112 Deposited 2000-04-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；292 K；0.9M NaCitrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 2.00 Å R-free 0.206
1EWO THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-204 Deposited 2000-04-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；292 K；0.8M NaCitrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 2.10 Å R-free 0.262
1EWP CRUZAIN BOUND TO MOR-LEU-HPQ Deposited 2000-04-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；0.8M NaCitrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 1.75 Å R-free 0.206
1F29 CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) Deposited 2000-05-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate; micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.15 Å R-free 0.208
1F29 CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) Deposited 2000-05-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate; micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.15 Å R-free 0.208
1F29 CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) Deposited 2000-05-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate; micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.15 Å R-free 0.208
1F2A CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II) Deposited 2000-05-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；sodium citrate; micro seeding, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.60 Å R-free 0.219
1F2B CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III) Deposited 2000-05-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；Sodium citrate; micro seeding, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.80 Å R-free 0.203
1F2C CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV) Deposited 2000-05-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.00 Å R-free 0.226
1ME3 High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (II) Deposited 2002-08-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.8；291 K；0.6 - 1.0 M Sodium Citrate, pH 6.8, temperature 291K	Resolution 1.20 Å R-free 0.135
1ME4 High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (I) Deposited 2002-08-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Not recorded	T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；0.6 - 1.0 M Sodium Citrate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.20 Å
1U9Q Crystal structure of cruzain bound to an alpha-ketoester Deposited 2004-08-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain X 123–337（215 aa） Fragment：catalytic domain	Not recorded	186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；0.6-1M NaCitrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.30 Å R-free 0.218
2AIM CRUZAIN INHIBITED WITH BENZOYL-ARGININE-ALANINE-FLUOROMETHYLKETONE Deposited 1997-04-21	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CATALYTIC DOMAIN	Mutation：GLY 213 STOP	ZRA BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions vapor diffusion -hanging drop -microseeding；pH 5；0.9 M NACITRATE, PH 5.0. CRYSTALS WERE PRODUCED BY MICROSEEDING HANGING DROPS, vapor diffusion -hanging drop -microseeding	Resolution 2.20 Å R-free 0.249
2OZ2 Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777) Deposited 2007-02-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 123–337（215 aa） Fragment：CRUZAIN (Residues 123-337) Chain C 123–337（215 aa） Fragment：CRUZAIN (Residues 123-337)	Not recorded	SO4 SULFATE ION × 16 D1R NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；291.15 K；pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K	Resolution 1.95 Å R-free 0.207
2OZ2 Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777) Deposited 2007-02-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 123–337（215 aa） Fragment：CRUZAIN (Residues 123-337) Chain C 123–337（215 aa） Fragment：CRUZAIN (Residues 123-337)	Not recorded	SO4 SULFATE ION × 8 D1R NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；291.15 K；pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K	Resolution 1.95 Å R-free 0.207
3HD3 High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 Deposited 2009-05-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：cruzain mature domain	Mutation：S49A, S172G	25B (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide × 1 EDO 1,2-ETHANEDIOL × 1 EOH ETHANOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；0.1M Sodium HEPES pH 7.5, 2% PEG 400, 2.0M Ammonium sulfate, 30% Ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.75 Å R-free 0.176
3HD3 High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 Deposited 2009-05-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa） Fragment：cruzain mature domain	Mutation：S49A, S172G	25B (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide × 1 EDO 1,2-ETHANEDIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；0.1M Sodium HEPES pH 7.5, 2% PEG 400, 2.0M Ammonium sulfate, 30% Ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.75 Å R-free 0.176
3I06 Crystal structure of cruzain covalently bound to a purine nitrile Deposited 2009-06-24	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：resudues 123-337	Not recorded	QL2 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.1 M Tris, 2.0 M NH4H2PO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.10 Å R-free 0.142
3IUT The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor Deposited 2009-08-31	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：UNP residues 123-337	Mutation：S49A, S172G	KB2 (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one × 1 EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；294 K；20 % PEG 3000, 100mM sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K	Resolution 1.20 Å R-free 0.153
3KKU Cruzain in complex with a non-covalent ligand Deposited 2009-11-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Not recorded	B95 N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide × 1 EDO 1,2-ETHANEDIOL × 10 Z22 S-methyl methanesulfonothioate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.1 M Tris pH 8.5, 2.0 M NH4H2PO4, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.28 Å R-free 0.144
3LXS Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483) Deposited 2010-02-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：Cruzain mature domain	Not recorded	4MC (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E × 1 EDO 1,2-ETHANEDIOL × 5 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291.15 K；1.26M Ammonium sulfate, 0.2M Lithium sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K	Resolution 1.50 Å R-free 0.158
3LXS Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483) Deposited 2010-02-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 123–337（215 aa） Fragment：Cruzain mature domain	Not recorded	4MC (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E × 1 EDO 1,2-ETHANEDIOL × 12 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291.15 K；1.26M Ammonium sulfate, 0.2M Lithium sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K	Resolution 1.50 Å R-free 0.158
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 Deposited 2013-05-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：CRUZAIN MATURE DOMAIN, UNP residues 123-337	Not recorded	1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；290 K；0.1M Bicine pH 9.0, 1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 Deposited 2013-05-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa） Fragment：CRUZAIN MATURE DOMAIN, UNP residues 123-337	Not recorded	1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；290 K；0.1M Bicine pH 9.0, 1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 Deposited 2013-05-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 123–337（215 aa） Fragment：CRUZAIN MATURE DOMAIN, UNP residues 123-337	Not recorded	1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；290 K；0.1M Bicine pH 9.0, 1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 Deposited 2013-05-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 123–337（215 aa） Fragment：CRUZAIN MATURE DOMAIN, UNP residues 123-337	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；290 K；0.1M Bicine pH 9.0, 1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 Deposited 2013-05-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 123–337（215 aa） Fragment：CRUZAIN MATURE DOMAIN, UNP residues 123-337	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；290 K；0.1M Bicine pH 9.0, 1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 2.62 Å R-free 0.239
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE Deposited 2014-05-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Not recorded	33L N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；0.1M Hepes pH 7.5, 1.2M K/Na tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE Deposited 2014-05-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；0.1M Hepes pH 7.5, 1.2M K/Na tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE Deposited 2014-05-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 123–337（215 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；0.1M Hepes pH 7.5, 1.2M K/Na tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE Deposited 2014-05-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 123–337（215 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；0.1M Hepes pH 7.5, 1.2M K/Na tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE Deposited 2014-05-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 123–337（215 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；0.1M Hepes pH 7.5, 1.2M K/Na tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K	Resolution 3.13 Å R-free 0.244
4W5B Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide) Deposited 2014-08-17	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa） Fragment：UNP residues 123-337	Not recorded	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris pH 8.0 and 1.6 M of Na/K Tartrate	Resolution 2.70 Å R-free 0.254
4W5B Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide) Deposited 2014-08-17	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa） Fragment：UNP residues 123-337	Not recorded	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris pH 8.0 and 1.6 M of Na/K Tartrate	Resolution 2.70 Å R-free 0.254
4W5B Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide) Deposited 2014-08-17	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 123–337（215 aa） Fragment：UNP residues 123-337	Not recorded	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris pH 8.0 and 1.6 M of Na/K Tartrate	Resolution 2.70 Å R-free 0.254
4W5C Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). Deposited 2014-08-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 122–337（216 aa） Fragment：UNP residues 122-337	Mutation：C25S	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1 3H6 N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	Resolution 3.27 Å R-free 0.236
4W5C Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). Deposited 2014-08-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 122–337（216 aa） Fragment：UNP residues 122-337	Mutation：C25S	3H7 4,6-difluoro-1,3-benzothiazol-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	Resolution 3.27 Å R-free 0.236
4W5C Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). Deposited 2014-08-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 122–337（216 aa） Fragment：UNP residues 122-337	Mutation：C25S	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1 3H7 4,6-difluoro-1,3-benzothiazol-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	Resolution 3.27 Å R-free 0.236
4W5C Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). Deposited 2014-08-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 122–337（216 aa） Fragment：UNP residues 122-337	Mutation：C25S	3H7 4,6-difluoro-1,3-benzothiazol-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	Resolution 3.27 Å R-free 0.236
4W5C Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). Deposited 2014-08-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 122–337（216 aa） Fragment：UNP residues 122-337	Mutation：C25S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	Resolution 3.27 Å R-free 0.236
4XUI Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) Deposited 2015-01-26	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 122–337（216 aa） Fragment：UNP residues 122-337	Not recorded	2VC N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.6 M Ammonium Sulfate, 0.1 M Sodium chloride and 0.1 M HEPES	Resolution 2.51 Å R-free 0.189
4XUI Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) Deposited 2015-01-26	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 122–337（216 aa） Fragment：UNP residues 122-337	Not recorded	2VC N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.6 M Ammonium Sulfate, 0.1 M Sodium chloride and 0.1 M HEPES	Resolution 2.51 Å R-free 0.189
4XUI Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) Deposited 2015-01-26	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 122–337（216 aa） Fragment：UNP residues 122-337	Not recorded	2VC N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide × 1 EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.6 M Ammonium Sulfate, 0.1 M Sodium chloride and 0.1 M HEPES	Resolution 2.51 Å R-free 0.189
6N3S Crystal structure of apo-cruzain Deposited 2018-11-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Mutation：0	EDO 1,2-ETHANEDIOL × 3 PO4 PHOSPHATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4.H2O 0.14 M K2HPO4	Resolution 1.19 Å R-free 0.165
6N3S Crystal structure of apo-cruzain Deposited 2018-11-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa）	Mutation：0	EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4.H2O 0.14 M K2HPO4	Resolution 1.19 Å R-free 0.165
6O2X Structure of cruzain bound to MMTS inhibitor Deposited 2019-02-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EDO 1,2-ETHANEDIOL × 4 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4, 0.14 M K2HPO4, with no other salts, no buffer	Resolution 1.19 Å R-free 0.177
6O2X Structure of cruzain bound to MMTS inhibitor Deposited 2019-02-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4, 0.14 M K2HPO4, with no other salts, no buffer	Resolution 1.19 Å R-free 0.177
6UX6 Cruzain covalently bound by a vinylsulfone compound Deposited 2019-11-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Not recorded	TM8 Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；Bis-Tris, PEG3350	Resolution 1.94 Å R-free 0.269
7JUJ Cruzain bound to Gallinamide inhibitor Deposited 2020-08-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Not recorded	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	Resolution 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor Deposited 2020-08-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 123–337（215 aa）	Not recorded	GN9 gallinamide A, bound form × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	Resolution 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor Deposited 2020-08-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 123–337（215 aa）	Not recorded	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	Resolution 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor Deposited 2020-08-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 123–337（215 aa）	Not recorded	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	Resolution 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor Deposited 2020-08-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 123–337（215 aa）	Not recorded	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	Resolution 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor Deposited 2020-08-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 123–337（215 aa）	Not recorded	GN9 gallinamide A, bound form × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	Resolution 2.20 Å R-free 0.267
7S18 Crystal structure of cruzain with gallinamide analog from 2-biaryl series Deposited 2021-09-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Not recorded	83E N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.3；296 K；3.2 M Sodium Chloride; 0.1 M Sodium Citrate pH 5.3; 0.01 M Sarcosine	Resolution 2.14 Å R-free 0.289
7S19 Crystal structure of cruzain with gallinamide analog from 2-indolyl series Deposited 2021-09-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–337（215 aa）	Not recorded	83K N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；296 K；800mM Potassium Phosphate, pH 8.0; 100mM Calcium Chloride; Betaine hydrochloride	Resolution 2.08 Å R-free 0.248

30 other PDB entries and 58 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	CYSP_TRYCR
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–216； UniProt 122–337 Author chain B； PDBConstruct 1–216； UniProt 122–337

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	4pi3
Deposition date deposition_date	2014-05-08
Structure title title	Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)
Keywords keywords	;cystein protease, cruzain, Chagas Disease, covalent inhibitor, vinyl sulfone derivative, analoge of WRR-483, 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	23.42 Å
Radius of gyration Rg (electron density) rg_electron	22.93 Å
Forward intensity I(0) i0	38960600.00
Molecular weight molecular_weight	46544.0 kDa
Excluded volume excluded_volume	57347 Å³
Envelope volume envelope_volume	65103 Å³
Hydration-shell volume shell_volume	23909 Å³
Envelope diameter envelope_diameter	75.9 Å
Shell Rg shell_rg	29.62 Å
Envelope Rg envelope_rg	23.04 Å
Shape Rg shape_rg	22.96 Å
Total Rg total_rg	23.58 Å
Total atoms total_atoms	3268
Residues n_residues	430
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	74.9 Å
Rg (real space) rg_real	23.42 Å
Rg uncertainty (real space) rg_real_error	0.43 Å
I(0) (real space) i0_real	3.8960e+07
I(0) uncertainty (real space) i0_real_error	5.1830e+05
Rg (reciprocal space) rg_reciprocal	23.42 Å
I(0) (reciprocal space) i0_reciprocal	38960000.0000
Solution quality estimate total_estimate	0.8942
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	24.2 Å
Skewness Skewness skewness	0.353
Kurtosis Kurtosis kurtosis	-0.422
Angular range angular_range	— – 0.3400 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	14370000.0000
Real-space data points n_real_points	66
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.901; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.926

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Cruzipain
Molecular weight formula_weight	22772.2 kDa
EC 编号 ec_number	3.4.22.51
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	3727

GAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG

来源 Source

来源生物 organism	Trypanosoma cruzi
NCBI Class编号 ncbi_taxonomy_id	5693
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	;N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide ;
Molecular weight formula_weight	599.7 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	459

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d4pi3a_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.3 — Cysteine proteinases
Superfamily Superfamily superfamily	d.3.1 — Cysteine proteinases
Family Family family	d.3.1.1 — Papain-like

Domain ID domain_id	d4pi3b_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.3 — Cysteine proteinases
Superfamily Superfamily superfamily	d.3.1 — Cysteine proteinases
Family Family family	d.3.1.1 — Papain-like

CATH v4.4 (2 domains)

Domain ID domain_id	4pi3A00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	70 — Cathepsin B; Chain A
Homologous superfamily homologous superfamily	10 — Cysteine proteinases

Domain ID domain_id	4pi3B00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	70 — Cathepsin B; Chain A
Homologous superfamily homologous superfamily	10 — Cysteine proteinases

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8. Citations (1)

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Unit-cell length a length_a	133.923 Å
Unit-cell length b length_b	38.669 Å
Unit-cell length c length_c	94.646 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	113.91 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	1.270 Å
Low-resolution limit resolution_low	86.520 Å
R factor r_factor	0.1751
R_work r_work	0.1739
R_free r_free	0.1974

fit	/app/data/saxs_computation/pi/4pi3/4pi3.fit
pddf	/app/data/pr_computation/pi/4pi3/4pi3.pr.out
profile	/app/data/saxs_computation/pi/4pi3/4pi3.dat