7s18

Crystal structure of cruzain with gallinamide analog from 2-biaryl series

Method: X-RAY DIFFRACTION D_max: 57.4 Å Quality: GOOD

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Cruzipain

Trypanosoma cruzi

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 123–337	未记录	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结晶条件：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	分辨率 2.14 Å R-free 0.289

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 7S18	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
1AIM CRUZAIN INHIBITED BY BENZOYL-TYROSINE-ALANINE-FLUOROMETHYLKETONE 提交 1997-04-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	突变：213 STOP	ZYA BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.00 Å R-free 0.247
1EWL CRYSTAL STRUCTURE OF CRUZAIN BOUND TO WRR-99 提交 2000-04-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.25；292 K；0.9M NaCitrate, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.00 Å R-free 0.233
1EWM THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-112 提交 2000-04-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；292 K；0.9M NaCitrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.00 Å R-free 0.206
1EWO THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-204 提交 2000-04-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；292 K；0.8M NaCitrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.10 Å R-free 0.262
1EWP CRUZAIN BOUND TO MOR-LEU-HPQ 提交 2000-04-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；0.8M NaCitrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 1.75 Å R-free 0.206
1F29 CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) 提交 2000-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate; micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.15 Å R-free 0.208
1F29 CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) 提交 2000-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate; micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.15 Å R-free 0.208
1F29 CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) 提交 2000-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate; micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.15 Å R-free 0.208
1F2A CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II) 提交 2000-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；sodium citrate; micro seeding, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 1.60 Å R-free 0.219
1F2B CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III) 提交 2000-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；Sodium citrate; micro seeding, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 1.80 Å R-free 0.203
1F2C CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV) 提交 2000-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；Sodium Citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.00 Å R-free 0.226
1ME3 High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (II) 提交 2002-08-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.8；291 K；0.6 - 1.0 M Sodium Citrate, pH 6.8, temperature 291K	分辨率 1.20 Å R-free 0.135
1ME4 High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (I) 提交 2002-08-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	未记录	T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.20 Å
1U9Q Crystal structure of cruzain bound to an alpha-ketoester 提交 2004-08-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 X 123–337（215 aa）片段：catalytic domain	未记录	186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；0.6-1M NaCitrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.30 Å R-free 0.218
2AIM CRUZAIN INHIBITED WITH BENZOYL-ARGININE-ALANINE-FLUOROMETHYLKETONE 提交 1997-04-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CATALYTIC DOMAIN	突变：GLY 213 STOP	ZRA BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.20 Å R-free 0.249
2OZ2 Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777) 提交 2007-02-23	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 123–337（215 aa）片段：CRUZAIN (Residues 123-337) 链 C 123–337（215 aa）片段：CRUZAIN (Residues 123-337)	未记录	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结晶条件 pH 6；291.15 K；pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K	分辨率 1.95 Å R-free 0.207
2OZ2 Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777) 提交 2007-02-23	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 123–337（215 aa）片段：CRUZAIN (Residues 123-337) 链 C 123–337（215 aa）片段：CRUZAIN (Residues 123-337)	未记录	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结晶条件 pH 6；291.15 K；pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K	分辨率 1.95 Å R-free 0.207
3HD3 High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 提交 2009-05-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：cruzain mature domain	突变：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结晶条件 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	分辨率 1.75 Å R-free 0.176
3HD3 High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 提交 2009-05-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）片段：cruzain mature domain	突变：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结晶条件 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	分辨率 1.75 Å R-free 0.176
3I06 Crystal structure of cruzain covalently bound to a purine nitrile 提交 2009-06-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：resudues 123-337	未记录	QL2 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.10 Å R-free 0.142
3IUT The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor 提交 2009-08-31	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：UNP residues 123-337	突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；294 K；20 % PEG 3000, 100mM sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K	分辨率 1.20 Å R-free 0.153
3KKU Cruzain in complex with a non-covalent ligand 提交 2009-11-06	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）	未记录	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结晶条件 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	分辨率 1.28 Å R-free 0.144
3LXS Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483) 提交 2010-02-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：Cruzain mature domain	未记录	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结晶条件 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	分辨率 1.50 Å R-free 0.158
3LXS Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483) 提交 2010-02-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 123–337（215 aa）片段：Cruzain mature domain	未记录	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结晶条件 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	分辨率 1.50 Å R-free 0.158
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 提交 2013-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：CRUZAIN MATURE DOMAIN, UNP residues 123-337	未记录	1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 提交 2013-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）片段：CRUZAIN MATURE DOMAIN, UNP residues 123-337	未记录	1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 提交 2013-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 123–337（215 aa）片段：CRUZAIN MATURE DOMAIN, UNP residues 123-337	未记录	1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 提交 2013-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 123–337（215 aa）片段：CRUZAIN MATURE DOMAIN, UNP residues 123-337	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.62 Å R-free 0.239
4KLB Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 提交 2013-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 123–337（215 aa）片段：CRUZAIN MATURE DOMAIN, UNP residues 123-337	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.62 Å R-free 0.239
4PI3 Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666) 提交 2014-05-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 122–337（216 aa）片段：UNP residues 122-337	未记录	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结晶条件 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	分辨率 1.27 Å R-free 0.197
4PI3 Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666) 提交 2014-05-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 122–337（216 aa）片段：UNP residues 122-337	未记录	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结晶条件 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	分辨率 1.27 Å R-free 0.197
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE 提交 2014-05-27	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）	未记录	33L N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE 提交 2014-05-27	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE 提交 2014-05-27	配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 123–337（215 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE 提交 2014-05-27	配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 123–337（215 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 3.13 Å R-free 0.244
4QH6 Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE 提交 2014-05-27	配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 123–337（215 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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) 提交 2014-08-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）片段：UNP residues 123-337	未记录	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris pH 8.0 and 1.6 M of Na/K Tartrate	分辨率 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) 提交 2014-08-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）片段：UNP residues 123-337	未记录	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris pH 8.0 and 1.6 M of Na/K Tartrate	分辨率 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) 提交 2014-08-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 123–337（215 aa）片段：UNP residues 123-337	未记录	3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris pH 8.0 and 1.6 M of Na/K Tartrate	分辨率 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). 提交 2014-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 122–337（216 aa）片段：UNP residues 122-337	突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	分辨率 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). 提交 2014-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 122–337（216 aa）片段：UNP residues 122-337	突变：C25S	3H7 4,6-difluoro-1,3-benzothiazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	分辨率 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). 提交 2014-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 122–337（216 aa）片段：UNP residues 122-337	突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	分辨率 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). 提交 2014-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 122–337（216 aa）片段：UNP residues 122-337	突变：C25S	3H7 4,6-difluoro-1,3-benzothiazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	分辨率 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). 提交 2014-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 122–337（216 aa）片段：UNP residues 122-337	突变：C25S	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Hepes pH 7.5, 1.2M K/Na Tartrate	分辨率 3.27 Å R-free 0.236
4XUI Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) 提交 2015-01-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 122–337（216 aa）片段：UNP residues 122-337	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.6 M Ammonium Sulfate, 0.1 M Sodium chloride and 0.1 M HEPES	分辨率 2.51 Å R-free 0.189
4XUI Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) 提交 2015-01-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 122–337（216 aa）片段：UNP residues 122-337	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.6 M Ammonium Sulfate, 0.1 M Sodium chloride and 0.1 M HEPES	分辨率 2.51 Å R-free 0.189
4XUI Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) 提交 2015-01-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 122–337（216 aa）片段：UNP residues 122-337	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.6 M Ammonium Sulfate, 0.1 M Sodium chloride and 0.1 M HEPES	分辨率 2.51 Å R-free 0.189
6N3S Crystal structure of apo-cruzain 提交 2018-11-16	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）	突变：0	EDO 1,2-ETHANEDIOL × 3 PO4 PHOSPHATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4.H2O 0.14 M K2HPO4	分辨率 1.19 Å R-free 0.165
6N3S Crystal structure of apo-cruzain 提交 2018-11-16	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）	突变：0	EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4.H2O 0.14 M K2HPO4	分辨率 1.19 Å R-free 0.165
6O2X Structure of cruzain bound to MMTS inhibitor 提交 2019-02-25	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）	非标准单体：是（mmCIF未提供具体位点）	EDO 1,2-ETHANEDIOL × 4 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4, 0.14 M K2HPO4, with no other salts, no buffer	分辨率 1.19 Å R-free 0.177
6O2X Structure of cruzain bound to MMTS inhibitor 提交 2019-02-25	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）	非标准单体：是（mmCIF未提供具体位点）	EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1.26 M NaH2PO4, 0.14 M K2HPO4, with no other salts, no buffer	分辨率 1.19 Å R-free 0.177
6UX6 Cruzain covalently bound by a vinylsulfone compound 提交 2019-11-06	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）	未记录	TM8 Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；290 K；Bis-Tris, PEG3350	分辨率 1.94 Å R-free 0.269
7JUJ Cruzain bound to Gallinamide inhibitor 提交 2020-08-19	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）	未记录	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	分辨率 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor 提交 2020-08-19	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 123–337（215 aa）	未记录	GN9 gallinamide A, bound form × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	分辨率 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor 提交 2020-08-19	配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 123–337（215 aa）	未记录	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	分辨率 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor 提交 2020-08-19	配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 123–337（215 aa）	未记录	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	分辨率 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor 提交 2020-08-19	配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 123–337（215 aa）	未记录	GN9 gallinamide A, bound form × 1 K POTASSIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	分辨率 2.20 Å R-free 0.267
7JUJ Cruzain bound to Gallinamide inhibitor 提交 2020-08-19	配体/离子不同实验环境不同结构质量不同	Assembly 6 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 F 123–337（215 aa）	未记录	GN9 gallinamide A, bound form × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9.7；296 K；0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride	分辨率 2.20 Å R-free 0.267
7S19 Crystal structure of cruzain with gallinamide analog from 2-indolyl series 提交 2021-09-01	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 123–337（215 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；296 K；800mM Potassium Phosphate, pH 8.0; 100mM Calcium Chloride; Betaine hydrochloride	分辨率 2.08 Å R-free 0.248

共 30 个其他 PDB 条目、59 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	CYSP_TRYCR
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–215； UniProt 123–337

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

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

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	7s18
沉积日期 deposition_date	2021-09-01
结构标题 title	Crystal structure of cruzain with gallinamide analog from 2-biaryl series
关键词 keywords	Cysteine Protease, Cruzain, Gallinamide, HYDROLASE; HYDROLASE
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	17.13 Å
回转半径 Rg (电子) rg_electron	16.03 Å
零角强度 I(0) i0	10347200.00
分子量 molecular_weight	23450.0 kDa
排除体积 excluded_volume	29089 Å³
包络体积 envelope_volume	31807 Å³
水化壳体积 shell_volume	16396 Å³
包络直径 envelope_diameter	56.3 Å
壳层 Rg shell_rg	22.38 Å
包络 Rg envelope_rg	16.31 Å
形状 Rg shape_rg	16.02 Å
总 Rg total_rg	17.09 Å
总原子数 total_atoms	1649
残基数 n_residues	215
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	57.4 Å
Rg (实空间) rg_real	17.02 Å
Rg 误差 (实空间) rg_real_error	0.40 Å
I(0) (实空间) i0_real	1.0350e+07
I(0) 误差 (实空间) i0_real_error	1.2680e+05
Rg (倒空间) rg_reciprocal	17.04 Å
I(0) (倒空间) i0_reciprocal	10350000.0000
解质量估计 total_estimate	0.7662
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	23.4 Å
偏度 Skewness skewness	0.176
峰度 Kurtosis kurtosis	-0.376
角度范围 angular_range	— – 0.4650 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	2690000.0000
实空间数据点数 n_real_points	77
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.672; Stabil: 0.980; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (3)

实体 1 Entity 1 polymer

描述 description	Cruzipain
分子量 formula_weight	22715.1 kDa
EC 编号 ec_number	3.4.22.51
来源方法 src_method	man
拷贝数 entity_count	1

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	1652

APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG

来源 Source

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

实体 2 Entity 2 non-polymer

描述 description	;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 ;
分子量 formula_weight	822.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 3 Entity 3 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	3

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8. 引用文献 (1)

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晶胞边长 a length_a	99.500 Å
晶胞边长 b length_b	99.500 Å
晶胞边长 c length_c	85.370 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	16

空间群 space_group	I 41 2 2
空间群编号 int_tables_number	98
晶系 crystal_system	—

分辨率 resolution	2.140 Å
最低分辨率 resolution_low	70.360 Å
R 因子 r_factor	0.2013
R_work r_work	0.1971
R_free r_free	0.2894

fit	/app/data/saxs_computation/s1/7s18/7s18.fit
pddf	/app/data/pr_computation/s1/7s18/7s18.pr.out
profile	/app/data/saxs_computation/s1/7s18/7s18.dat