Current Protein Identity：P25779
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1AIM CRUZAIN INHIBITED BY BENZOYL-TYROSINE-ALANINE-FLUOROMETHYLKETONE Deposited 1997-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 |
| 4PI3 Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666) Deposited 2014-05-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
122–337（216 aa）
Fragment：UNP residues 122-337
|
Not recorded | 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 |
| 4PI3 Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666) Deposited 2014-05-08 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
122–337（216 aa）
Fragment：UNP residues 122-337
|
Not recorded | 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 |
| 4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE Deposited 2014-05-27 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 |