5qtx

FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate

Method: X-RAY DIFFRACTION D_max: 53.8 Å Quality: REASONABLE

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

Coagulation factor XI

Homo sapiens

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	蛋白同源多聚体同源多聚体蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 A； UniProt 388–625 链 H； UniProt 375–387	片段：COAGULATION FACTOR XI, HEAVY CHAIN 片段：N-ter fragment	QLD ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 13	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.07 Å R-free 0.178

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 5QTX	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
1XX9 Crystal Structure of the FXIa Catalytic Domain in Complex with EcotinM84R 提交 2004-11-04	构建体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 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 A 388–625（238 aa）片段：Catalytic Domain 链 B 388–625（238 aa）片段：Catalytic Domain	未记录	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；PEG 1000, NaCl, Na/K phosphate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.20 Å R-free 0.285
1XXD Crystal Structure of the FXIa Catalytic Domain in Complex with mutated Ecotin 提交 2004-11-04	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 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 A 388–625（238 aa）片段：Catalytic Domain 链 B 388–625（238 aa）片段：Catalytic Domain	突变：S75A, T115A 突变：S75A, T115A	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.3；293 K；PEG-MME 2000, Ammonium Sulfate, Sodium Cacodylate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.91 Å R-free 0.282
1XXF Crystal Structure of the FXIa Catalytic Domain in Complex with Ecotin Mutant (EcotinP) 提交 2004-11-04	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 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 A 388–625（238 aa）片段：Catalytic Domain 链 B 388–625（238 aa）片段：Catalytic Domain	突变：S75A, T115A 突变：S75A, T115A	NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；PEG-MME 2000, Ammonium Sulfate, Sodium Cacodylate, methanol, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.284
1ZHM Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Benzamidine (S434A-T475A-K437 Mutant) 提交 2005-04-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：catalytic domain	突变：S434A, T475A, K437A	BEN BENZAMIDINE × 1 GSH Glutathione × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 1.96 Å R-free 0.191
1ZHP Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-K505 Mutant) 提交 2005-04-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：catalytic domain	突变：S434A, T475A, K505A	BEN BENZAMIDINE × 1 GSH Glutathione × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.70 Å R-free 0.257
1ZHR Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-C482S-K437A Mutant) 提交 2005-04-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：catalytic domain	突变：S434A, T475A, C482S, K437A	BEN BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 1.73 Å R-free 0.202
1ZJD Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Kunitz Protease Inhibitor Domain of Protease Nexin II 提交 2005-04-28	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 388–624（237 aa）片段：Catalytic Domain	突变：S434A, T475A, C482S	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；283 K；Sodium Formate, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.60 Å R-free 0.255
1ZLR Factor XI catalytic domain complexed with 2-guanidino-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl nicotinate 提交 2005-05-09	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–624（237 aa）片段：catalytic domain	突变：S434A,T475A,C482S,K437A	SO4 SULFATE ION × 3 368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；2 M ammonium sulfate, 0.1 M tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.50 Å R-free 0.224
1ZMJ Crystal Structure of the Catalytic Domain of Factor XI in complex with 4-(guanidinomethyl)-phenylboronic acid 提交 2005-05-10	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 2 HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.00 Å R-free 0.223
1ZML Crystal Structure of the Catalytic Domain of Factor XI in complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenethyl)guanidine 提交 2005-05-10	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 6 BCT BICARBONATE ION × 1 412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.25 Å R-free 0.229
1ZMN Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenyl)guanidine 提交 2005-05-10	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 3 427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.05 Å R-free 0.221
1ZOM Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with a peptidomimetic Inhibitor 提交 2005-05-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 1 339 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.25 Å R-free 0.226
1ZPB Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide 提交 2005-05-16	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 1 995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.10 Å R-free 0.216
1ZPC Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide 提交 2005-05-16	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 3 716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.60 Å R-free 0.229
1ZPZ Factor XI catalytic domain complexed with N-((R)-1-(4-bromophenyl)ethyl)urea-Asn-Val-Arg-alpha-ketothiazole 提交 2005-05-18	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：catalytic domain	突变：K78A,C123S	SO4 SULFATE ION × 1 BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8.5；283 K；2 M ammonium sulfate, 0.1 M tris, pH 8.5, VAPOR DIFFUSION, temperature 283K	分辨率 2.50 Å R-free 0.272
1ZRK Factor XI complexed with 3-hydroxypropyl 3-(7-amidinonaphthalene-1-carboxamido)benzenesulfonate 提交 2005-05-19	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：catalytic domain	突变：S434A,T475A,C482S,K437A	SO4 SULFATE ION × 3 367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8.5；283 K；2 M ammonium sulfate, 0.1 M tris, pH 8.5, VAPOR DIFFUSION, temperature 283K	分辨率 2.30 Å R-free 0.235
1ZSJ Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with N-(7-Carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide 提交 2005-05-24	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Coagulation factor XIa light chain, Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 1 BCT BICARBONATE ION × 1 709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；ammonium sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 1.90 Å R-free 0.207
1ZSK Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 6-Carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester 提交 2005-05-24	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Coagulation factor XIa light chain, Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 2 BCT BICARBONATE ION × 1 421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；ammonium sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 1.90 Å R-free 0.217
1ZSL Factor XI complexed with a pyrimidinone inhibitor 提交 2005-05-24	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Coagulation Factor XIa Light Chain	突变：K455A/C500S	624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 7.6；283 K；20% PEGMME 5000, 0.2 M ammonium sulfate, 0.1 M tris, pH 7.6, VAPOR DIFFUSION, temperature 283K	分辨率 2.05 Å R-free 0.254
1ZTJ Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide 提交 2005-05-27	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 2 BCT BICARBONATE ION × 1 632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；ammonium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.05 Å R-free 0.220
1ZTK Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide 提交 2005-05-27	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 2 62A 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；ammonium sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.50 Å R-free 0.240
1ZTL Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with N-[4-Guanidino-1-(thiazole-2-carbonyl)-butyl]-2-{6-oxo-5-[(quinolin-8-ylmethyl)-amino]-2-m-tolyl-6H-pyrimidin-1-yl}-acetamide 提交 2005-05-27	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Catalytic Domain	突变：S452A, T493A, K455A, C500S	SO4 SULFATE ION × 2 737 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-1-YL}-ACETAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；ammonium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.60 Å R-free 0.237
2FDA Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand 提交 2005-12-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：light chain, catalytic domain, residues 388-625	突变：S75A, K78A, T115A, C123S	BCT BICARBONATE ION × 2 SO4 SULFATE ION × 1 682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；2.0 M AMMONIUM SULFATE, 0.1 M TRIS-HCL, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K	分辨率 2.00 Å R-free 0.213
2J8J Solution Structure of the A4 Domain of Blood Coagulation Factor XI 提交 2006-10-25	构建体不同配体/离子不同实验方法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 × 2 PDB 声明：dimeric	链 A 290–379（90 aa）片段：APPLE 4 DOMAIN, RESIDUES 290-379 链 B 290–379（90 aa）片段：APPLE 4 DOMAIN, RESIDUES 290-379	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 6.2；310 K NMR样品组成 90% WATER/10% D2O	分辨率未提供
2J8L FXI Apple 4 domain loop-out conformation 提交 2006-10-25	构建体不同配体/离子不同实验方法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 × 2 PDB 声明：dimeric	链 A 290–379（90 aa）片段：APPLE 4 DOMAIN, RESIDUES 290-379 链 B 290–379（90 aa）片段：APPLE 4 DOMAIN, RESIDUES 290-379	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 6.2；310 K NMR样品组成 90% WATER/10% D2O	分辨率未提供
3BG8 Crystal structure of Factor XIa in complex with Clavatadine A 提交 2007-11-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	未记录	G0R N-(4-carbamimidamidobutyl)ethanamide × 1 BEN BENZAMIDINE × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 7.4；298 K；20mM Tris pH 7.4, 200mM NaCl, VAPOR DIFFUSION, temperature 298K	分辨率 1.60 Å R-free 0.200
3BG8 Crystal structure of Factor XIa in complex with Clavatadine A 提交 2007-11-26	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 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）	未记录	G0R N-(4-carbamimidamidobutyl)ethanamide × 3 BEN BENZAMIDINE × 3 SO4 SULFATE ION × 15	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 7.4；298 K；20mM Tris pH 7.4, 200mM NaCl, VAPOR DIFFUSION, temperature 298K	分辨率 1.60 Å R-free 0.200
3SOR Factor XIa in complex with a clorophenyl-tetrazole inhibitor 提交 2011-06-30	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 O58 {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；Co-crystallization by adding seeds to the crystal drops using a Hampton seed hair. Incubation @ 20 C. crystal. solution: 0.1 M citrate pH 4.5-5.25, 22-24 % PEG4000. cryoprotectant: 75 % mother liquor + 25 % Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.296
3SOS Benzothiazinone inhibitor in complex with FXIa 提交 2011-06-30	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 O61 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 293 K；Co-crystallization by adding seeds to the crystal drops using a Hampton seed hair. crystal. solutin: 0.1 M citrate pH 4.5 - 5.25, 22 - 24 % PEG4000. cryoprotectant: 75 % mother liquor + 25 % Glycerol, temperature 293K	分辨率 2.58 Å R-free 0.278
4CR5 Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-25	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	0TU 6-chloroquinolin-2(1H)-one × 2 SO4 SULFATE ION × 14	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE 0.1M TRIS-CL PH 8.5 0.2M NACL	分辨率 2.00 Å R-free 0.247
4CR9 Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	OTW 4-methylquinoline-2,6-diamine × 2 SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE 0.1M TRIS-CL PH 8.5 0.2M NACL	分辨率 1.70 Å R-free 0.208
4CRA Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 2 XJ8 N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 1.80 Å R-free 0.209
4CRA Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 6 XJ8 N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide × 3 SO4 SULFATE ION × 9	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 1.80 Å R-free 0.209
4CRB Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 2 7P0 N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE 0.1M TRIS-CL PH 8.5 0.2M NACL	分辨率 1.85 Å R-free 0.213
4CRC Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	OTM (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 1.60 Å R-free 0.213
4CRD Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	OTJ Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate × 3 SO4 SULFATE ION × 9	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 2.10 Å R-free 0.220
4CRE Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	MVN 6-chloro-4-methyl-1H-quinolin-2-one × 3 SO4 SULFATE ION × 24	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 1.73 Å R-free 0.197
4CRF Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 3 R9B N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo × 1 SO4 SULFATE ION × 4 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 2.30 Å R-free 0.244
4CRG Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design 提交 2014-02-26	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 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 12 J4X 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide × 3 SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 1.25 Å R-free 0.195
4D76 Human FXIa in complex with small molecule inhibitors. 提交 2014-11-20	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 3 J1J N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 1.77 Å R-free 0.210
4D7F Human FXIa in complex with small molecule inhibitors. 提交 2014-11-24	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 1 IXA N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 1.62 Å R-free 0.211
4D7G Human FXIa in complex with small molecule inhibitors. 提交 2014-11-24	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：CATALYTIC DOMAIN, RESIDUES 388-625	突变：YES	GOL GLYCEROL × 6 E6U N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide × 1 SO4 SULFATE ION × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL	分辨率 2.33 Å R-free 0.249
4NA7 Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid 提交 2013-10-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	未记录	1T5 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；100 mM Sodium Acetate, pH 4.5, 25%(W/V) PEG 8000, 100 mM ammonium sulfate, vapor diffusion, hanging drop, temperature 277K	分辨率 2.80 Å R-free 0.269
4NA8 Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid 提交 2013-10-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	未记录	1T6 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 mM sodium acetate, pH 4.6, 26% (w/v) MEPEG2000, 200 mM ammonium sulfate, vapor diffusion, hanging drop, temperature 277K	分辨率 2.30 Å R-free 0.271
4TY6 Factor XIa in complex with the inhibitor 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide 提交 2014-07-07	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 388–625（238 aa）片段：Light chain (UNP Residues 388-625) 链 H 375–387（13 aa）片段：Heavy chain (UNP Residues 357-369)	突变：T113G, N115G	39D 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 1.85 Å R-free 0.201
4TY7 Factor XIa in complex with the inhibitor (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide 提交 2014-07-08	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Light chain (UNP Residues 388-625)	突变：N491G,T493G	39F trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 7	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.09 Å R-free 0.206
4WXI FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide 提交 2014-11-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：unp residues 388-625	突变：N491G, T493G	3VM trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.60 Å R-free 0.226
4X6M FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea 提交 2014-12-08	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N113G, T115G	3Y3 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 9	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.40 Å R-free 0.230
4X6N FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea 提交 2014-12-08	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 388–625（238 aa）	突变：N113G, T115G	3Y5 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 11	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.10 Å R-free 0.210
4X6O FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate 提交 2014-12-08	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N113G, T115G	3Y4 methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 9	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.10 Å R-free 0.228
4X6P FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide 提交 2014-12-08	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3YU (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide × 1 CIT CITRIC ACID × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；100 MM SODIUM CITRATE, PH 5.0, 36%(w/v) PEG4000	分辨率 1.93 Å R-free 0.197
4X6P FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide 提交 2014-12-08	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 388–625（238 aa）	突变：C500S	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3YU (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide × 1 GOL GLYCEROL × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；100 MM SODIUM CITRATE, PH 5.0, 36%(w/v) PEG4000	分辨率 1.93 Å R-free 0.197
4Y8X Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate 提交 2015-02-16	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：light chain (UNP residues 388-625)	未记录	4GR methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 9	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 26% w/v MEPEG2000, 200 mM ammonium sulfate (crystals were grown at pH4.6 and transferred to pH 7 prior to soaking with compound)	分辨率 1.90 Å R-free 0.164
4Y8Y Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate 提交 2015-02-16	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：light chain (UNP residues 388-625)	未记录	4D5 methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 7	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 mM sodium acetate, pH 4.6, 26% w/v MEPEG2000, 200 mM ammonium sulfate	分辨率 2.60 Å R-free 0.241
4Y8Z Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide 提交 2015-02-16	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：light chain (UNP residues 388-625)	未记录	4CE (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 mM sodium acetate, pH 4.6, 26% w/v MEPEG2000, 200 mM ammonium sulfate (crystals were grown at pH4.6 and transferred to pH 7 prior to soaking with compound)	分辨率 2.20 Å R-free 0.261
5E2O FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid 提交 2015-10-01	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N491G, N493G	5JM 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 9	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.08 Å R-free 0.214
5E2P FACTOR XIA IN COMPLEX WITH THE INHIBITOR N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide 提交 2015-10-01	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N491G, N493G	7P0 N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 10	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.11 Å R-free 0.259
5EOD Human Plasma Coagulation FXI with peptide LP2 提交 2015-11-10	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 20–625（606 aa）	未记录	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；0.1M HEPES pH7.5, 20% PEG1500,	分辨率 3.10 Å R-free 0.274
5EOK Human Plasma Coagulation Factor XI in complex with peptide P39 提交 2015-11-10	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 其他组合异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 20–625（606 aa）片段：UNP residues 20-265	未记录	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；0.1M HEPES pH7.5, 20% PEG1500	分辨率 2.80 Å R-free 0.264
5EXL FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide 提交 2015-11-23	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N113G,T115G	5SS 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 7	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.30 Å R-free 0.238
5EXM FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate 提交 2015-11-23	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	突变：N113G,T115G	5ST methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.09 Å R-free 0.226
5EXN FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate 提交 2015-11-23	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C122S	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 5SU methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100 MM SODIUM CITRATE, PH 5.0, 36%(w/v) PEG4000	分辨率 1.49 Å R-free 0.195
5I25 human recombinant coagulation FXI in complex with a peptide derived from human high molecular weight kininogen (HKP) 提交 2016-02-08	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 19–625（607 aa）	未记录	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 7.4；293.15 K；PEG1500, HEPES pH 7.4., 0.2M NaCl	分辨率 2.85 Å R-free 0.288
5Q0D FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate 提交 2017-05-01	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	9EY methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 13	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.12 Å R-free 0.192
5Q0E FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate 提交 2017-05-01	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	9FD methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 15	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.12 Å R-free 0.196
5Q0F FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate 提交 2017-05-01	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	9FA methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 12	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.12 Å R-free 0.197
5Q0G FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate 提交 2017-05-01	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	9F7 methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.60 Å R-free 0.229
5Q0H FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate 提交 2017-05-01	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	9F1 methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.50 Å R-free 0.210
5QCK FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid 提交 2017-08-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	BUV 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.64 Å R-free 0.209
5QCL FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid 提交 2017-08-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	BUY 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 10	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.11 Å R-free 0.235
5QCM FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate 提交 2017-08-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	BVJ methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 15	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.20 Å R-free 0.244
5QCN FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid 提交 2017-08-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：HEAVY CHAIN (UNP residues 388-625)	未记录	BVM 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 15	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.30 Å R-free 0.243
5QQO FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate 提交 2019-05-20	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	未记录	NRJ methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 12	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.00 Å R-free 0.184
5QQP FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate 提交 2019-05-20	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	未记录	NR7 methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.08 Å R-free 0.190
5QTT FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate 提交 2019-10-16	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	未记录	QEY methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 11	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.23 Å R-free 0.226
5QTU FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate 提交 2019-10-16	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN 链 H 375–387（13 aa）	未记录	QEV methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 9	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.53 Å R-free 0.236
5QTV FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate 提交 2019-11-13	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	未记录	QLS methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 13	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.20 Å R-free 0.202
5QTW FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate 提交 2019-11-13	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	未记录	QLM methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 14	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 2.12 Å R-free 0.248
5QTY FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate 提交 2019-11-13	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	未记录	QLJ ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 13	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 1.89 Å R-free 0.171
5TKS FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE 提交 2016-10-07	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N113G,T115G	7DL ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 15	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 MM SODIUM ACETATE, PH 4.6, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE, then transferred to 100 MM TRIS-HCL, pH 7.0, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 1.55 Å R-free 0.176
5TKT FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE 提交 2016-10-07	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N113G,T115G	7DS METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, 7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 11	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 MM SODIUM ACETATE, PH 4.6, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE, then transferred to 100 MM TRIS-HCL, pH 7.0, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.12 Å R-free 0.189
5TKU FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE 提交 2016-10-07	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：N113G,T115G	7DK METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 10	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 MM SODIUM ACETATE, PH 4.6, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE, then transferred to 100 MM TRIS-HCL, pH 7.0, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.12 Å R-free 0.185
5WB6 FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate 提交 2017-06-28	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Light chain (UNP residues 388-625)	突变：N113G,T115G	9ZM methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 14	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 MM SODIUM ACETATE, PH 4.6, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE, then transferred to 100 MM TRIS-HCL, pH 7.0, 25%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE	分辨率 2.35 Å R-free 0.236
6AOD FXIa antibody complex 提交 2017-08-15	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 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 C 388–624（237 aa）片段：UNP residues 388-624	突变：N63Q, N104Q, C113S, S188A	SO4 SULFATE ION × 4 GOL GLYCEROL × 9 CO COBALT (II) ION × 3 PO4 PHOSPHATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；1.86 M ammonium sulfate, 8 mM CoCl2, 30 mM K/Na phosphate, pH 6.5	分辨率 1.80 Å R-free 0.207
6C0S Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate 提交 2018-01-02	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：Light Chain (UNP residues 388-625)	突变：N113G,T115G	EEJ methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 12	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% w/v MEPEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% w/v MEPEG2000, 200 mM ammonium sulfate	分辨率 2.35 Å R-free 0.226
6HHC Allosteric Inhibition as a new mode of Action for BAY 1213790, a Neutralizing Antibody Targeting the Activated form of Coagulation Factor XI 提交 2018-08-27	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 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）	突变：C500S	SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 7.5；293 K；20 mM Tris-HCl pH 7.5,75 mM NaCl	分辨率 2.70 Å R-free 0.314
6I58 Allosteric activation of human prekallikrein by apple domain disc rotation 提交 2018-11-13	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 其他组合同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 19–625（607 aa）	未记录	CL CHLORIDE ION × 10 PEG DI(HYDROXYETHYL)ETHER × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 7.5；293 K；0.1 M SODIUM HEPES AND 22% (V/V) PEG 1000, PH 7.5, EVAPORATION, TEMPERATURE 293K	分辨率 2.60 Å R-free 0.280
6R8X COAGULATION FACTOR XI CATALYTIC DOMAIN IN COMPLEX WITH FAB-PORTION OF MAA868 提交 2019-04-02	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 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；20% PEG 3350 9MG/ML SEEDING (ORIGINAL CRYSTAL FROM WHICH SEEDS WERE PREPARED GREW AFTER 3 WEEKS)	分辨率 2.04 Å R-free 0.282
6TS4 Coagulation factor XI protease domain in complex with active site inhibitor 提交 2019-12-19	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：SER A 123 SWS P03951 CYS 500 ENGINEERED MUTATION, ALA A 195 SWS P03951 SER 575 ACTIVE SITE MUTATION	SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 5 NA SODIUM ION × 1 J7B 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH5.5, 25% w/v Polyethylene glycol 3350	分辨率 1.17 Å R-free 0.203
6TS5 Coagulation factor XI protease domain in complex with active site inhibitor 提交 2019-12-20	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：SER A 123 SWS P03951 CYS 500 ENGINEERED MUTATION, ALA A 195 SWS P03951 SER 575 ACTIVE SITE MUTATION	NW2 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid × 1 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH5.5, 25% w/v Polyethylene glycol 3350 Protein at 18mg/ml in 50mM Tris/HCl pH7.4 100mM NaCl	分辨率 1.29 Å R-free 0.207
6TS6 Coagulation factor XI protease domain in complex with active site inhibitor 提交 2019-12-20	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：SER A 123 SWS P03951 CYS 500 ENGINEERED MUTATION	SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 3 NW5 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH5.5, 25% w/v Polyethylene glycol 3350	分辨率 1.33 Å R-free 0.210
6TS7 Coagulation factor XI protease domain in complex with active site inhibitor 提交 2019-12-20	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：SER A 123 SWS P03951 CYS 500 ENGINEERED MUTATION	NWE 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；25% w/v PEG 3350, Sodium acetate trihydrate pH 4.5	分辨率 2.63 Å R-free 0.276
6TWB Crystal Structure of the Catalytic Domain of Coagulation Factor XIa in Complex with Double Bridged Peptide F19 提交 2020-01-13	构建体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 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 321–571（251 aa）链 H 321–571（251 aa）	未记录	NH4 AMMONIUM ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；291 K；200 mM (NH4)2SO4, 25% PEG4000, and 100 mM NaOAc, pH 4.6	分辨率 2.91 Å R-free 0.241
6TWC Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Double Bridged Peptide F21 提交 2020-01-13	构建体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 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 388–625（238 aa）链 H 375–387（13 aa）	未记录	ACN ACETONE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；291 K；200 mM (NH4)2SO4, 25% PEG4000, and 100 mM NaOAc, pH 4.6	分辨率 2.86 Å R-free 0.259
6USY COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 提交 2019-10-28	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C123S	QGS 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M Bit-Tris pH 7.0, 0.6 M NaCl, 25 % (w/v) PEG3,350	分辨率 1.26 Å R-free 0.188
6VLU Factor XIa in complex with compound 7 提交 2020-01-27	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	未记录	CIT CITRIC ACID × 1 R2Y N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；0.1 M citrate pH 5, 23% PEG4000, seeded.	分辨率 1.60 Å R-free 0.246
6VLV Factor XIa in complex with compound 11 提交 2020-01-27	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	FLC CITRATE ANION × 2 R3A 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；293 K；0.1 M CITRATE pH 5.0 32.0 w/v polyethylene glycol 4000	分辨率 1.72 Å R-free 0.198
6W50 FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE 提交 2020-03-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）片段：COAGULATION FACTOR XI, HEAVY CHAIN	未记录	SWP methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 12	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate	分辨率 1.95 Å R-free 0.172
7CJ1 The crystal structure of FXIa serine protease domain in complex with benzamidine 提交 2020-07-09	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–623（236 aa）	未记录	BEN BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；298 K；25% PEG2000 MME, 0.1 M Tris-Hcl pH8.5	分辨率 3.00 Å R-free 0.267
7CJ1 The crystal structure of FXIa serine protease domain in complex with benzamidine 提交 2020-07-09	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 388–623（236 aa）	未记录	BEN BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；298 K；25% PEG2000 MME, 0.1 M Tris-Hcl pH8.5	分辨率 3.00 Å R-free 0.267
7CJ1 The crystal structure of FXIa serine protease domain in complex with benzamidine 提交 2020-07-09	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 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 388–623（236 aa）	未记录	BEN BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；298 K；25% PEG2000 MME, 0.1 M Tris-Hcl pH8.5	分辨率 3.00 Å R-free 0.267
7CJ1 The crystal structure of FXIa serine protease domain in complex with benzamidine 提交 2020-07-09	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 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 388–623（236 aa）	未记录	BEN BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；298 K；25% PEG2000 MME, 0.1 M Tris-Hcl pH8.5	分辨率 3.00 Å R-free 0.267
7MBO FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one 提交 2021-04-01	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 YXG Milvexian × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100 MM MES, pH 6.5, 20% (W/V) PEG 6000, 10 MM CALCIUM ACETATE	分辨率 0.92 Å R-free 0.168
7QOT Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes 提交 2021-12-28	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 19–376（358 aa）	未记录	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；288 K；0.1M Tris pH8, 1.5M AMMONIUM SULFATE	分辨率 3.24 Å R-free 0.284
7QOT Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes 提交 2021-12-28	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 19–376（358 aa）	未记录	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；288 K；0.1M Tris pH8, 1.5M AMMONIUM SULFATE	分辨率 3.24 Å R-free 0.284
7V0Z Factor XIa in Complex with Compound 2a 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	OQ6 methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.80 Å R-free 0.202
7V10 Factor XIa in Complex with Compound 2d 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	OQI methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate × 1 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.80 Å R-free 0.230
7V11 Factor XIa in Complex with Compound 2e 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	OQO 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine × 1 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.47 Å R-free 0.175
7V12 Factor XIa in Complex with Compound 2f 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	OR0 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine × 1 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.63 Å R-free 0.224
7V13 Factor XIa in Complex with Compound 2g 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 ORF 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.59 Å R-free 0.189
7V14 Factor XIa in Complex with Compound 2h 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 ORU 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.70 Å R-free 0.193
7V15 Factor XIa in Complex with Compound 2i 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 OSX 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.68 Å R-free 0.190
7V16 Factor XIa in Complex with Compound 2j 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 OT7 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.50 Å R-free 0.194
7V17 Factor XIa in Complex with Compound 2k 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 OTL 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.52 Å R-free 0.187
7V18 Factor XIa in Complex with Compound 3f 提交 2022-05-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 388–625（238 aa）	突变：C500S	CIT CITRIC ACID × 1 OTX 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；24% PEG 4000, 100mM Na Citrate pH 5.0	分辨率 1.73 Å R-free 0.207
8BO3 COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian 提交 2022-11-14	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 AAA 388–625（238 aa）	突变：C500S	QV3 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide × 1 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Citrate pH 4.5, 20-30% PEG4000	分辨率 1.84 Å R-free 0.208
8BO4 COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 提交 2022-11-14	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 AAA 388–625（238 aa）	突变：C500S	GOL GLYCEROL × 1 QVI 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1M citrate buffer pH 4.5 and 20-30% PEG4000	分辨率 1.75 Å R-free 0.189
8BO5 COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 提交 2022-11-14	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 AAA 388–625（238 aa）	突变：C500S	QVO 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide × 1 CIT CITRIC ACID × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1M citrate buffer pH 4.5 and 20-30% PEG4000	分辨率 1.70 Å R-free 0.174
8BO6 COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 提交 2022-11-14	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 AAA 388–625（238 aa）	突变：C500S	QW0 (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide × 1 CIT CITRIC ACID × 1 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1M citrate buffer pH 4.5 and 20-30% PEG4000	分辨率 1.25 Å R-free 0.141
8BO7 COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 提交 2022-11-14	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 AAA 388–625（238 aa）	突变：C500S	QW6 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid × 1 CIT CITRIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.1M citrate buffer pH 4.5 and 20-30% PEG4000	分辨率 1.25 Å R-free 0.157

共 113 个其他 PDB 条目、120 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	FA11_HUMAN
Isoform	—
PDB实体	1, 2
链与序列区间	作者链 A； PDB构建体 1–238； UniProt 388–625 作者链 H； PDB构建体 6–18； UniProt 375–387

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	5qtx
沉积日期 deposition_date	2019-11-13
结构标题 title	FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
关键词 keywords	HYDROLASE, SERINE PROTEASE, BLOOD COAGULATION FACTOR, PROTEIN INHIBITOR COMPLEX, HYDROLASE-HYDROLASE inhibitor complex; HYDROLASE/HYDROLASE inhibitor
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	18.07 Å
回转半径 Rg (电子) rg_electron	16.84 Å
零角强度 I(0) i0	14728100.00
分子量 molecular_weight	28385.0 kDa
排除体积 excluded_volume	35331 Å³
包络体积 envelope_volume	39412 Å³
水化壳体积 shell_volume	18896 Å³
包络直径 envelope_diameter	57.8 Å
壳层 Rg shell_rg	23.78 Å
包络 Rg envelope_rg	17.23 Å
形状 Rg shape_rg	16.80 Å
总 Rg total_rg	17.95 Å
总原子数 total_atoms	2021
残基数 n_residues	235
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	53.8 Å
Rg (实空间) rg_real	17.93 Å
Rg 误差 (实空间) rg_real_error	0.13 Å
I(0) (实空间) i0_real	1.4730e+07
I(0) 误差 (实空间) i0_real_error	1.4310e+05
Rg (倒空间) rg_reciprocal	17.95 Å
I(0) (倒空间) i0_reciprocal	14730000.0000
解质量估计 total_estimate	0.6726
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	23.3 Å
偏度 Skewness skewness	0.133
峰度 Kurtosis kurtosis	-0.398
角度范围 angular_range	— – 0.4400 Å⁻¹
当前正则化参数 α current_alpha	0.0008
最高正则化参数 α highest_alpha	5503000.0000
实空间数据点数 n_real_points	75
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.935; Stabil: 0.999; Sysdev: 0.000; Positv: 1.000; Valcen: 0.975; Smooth: 0.965

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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 (6)

实体 1 Entity 1 polymer

描述 description	Coagulation factor XI
分子量 formula_weight	27600.3 kDa
EC 编号 ec_number	3.4.21.27
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	2252

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAVHHHHHH

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

实体 2 Entity 2 polymer

描述 description	Coagulation factor XI
分子量 formula_weight	2159.4 kDa
EC 编号 ec_number	3.4.21.27
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	H

MDDDDKMDNECTTKIKPR

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

实体 3 Entity 3 non-polymer

描述 description	;ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate ;
分子量 formula_weight	634.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 4 Entity 4 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 5 Entity 5 non-polymer

描述 description	1,2-ETHANEDIOL
分子量 formula_weight	62.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	13

实体 6 Entity 6 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	222

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7. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d5qtxa_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.47 — Trypsin-like serine proteases
超家族 Superfamily superfamily	b.47.1 — Trypsin-like serine proteases
家族 Family family	b.47.1.2 — Eukaryotic proteases

CATH v4.4 (1 domains)

结构域编号 domain_id	5qtxA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	10 — Thrombin, subunit H
同源超家族 H-superfamily homologous superfamily	10 — Trypsin-like serine proteases

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8. 引用文献 (14)

Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.

Bioorg.Med.Chem.Lett. (2020)

PMID: 31932224 · DOI: 10.1016/j.bmcl.2020.126949 PRIMARY

;Potent, Orally Bioavailable, and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. ;

J.Med.Chem. (2020)

PMID: 31833761 · DOI: 10.1021/acs.jmedchem.9b01768

;Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. ;

Bioorg.Med.Chem.Lett. (2019)

PMID: 31445854 · DOI: 10.1016/j.bmcl.2019.08.008

Macrocyclic factor XIa inhibitors.

Bioorg.Med.Chem.Lett. (2017)

PMID: 28780160 · DOI: 10.1016/j.bmcl.2017.07.048

Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).

J.Med.Chem. (2017)

PMID: 29077405 · DOI: 10.1021/acs.jmedchem.7b01171

Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.

J.Med.Chem. (2017)

PMID: 28085275 · DOI: 10.1021/acs.jmedchem.6b01460

Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.

Bioorg.Med.Chem.Lett. (2017)

PMID: 28687203 · DOI: 10.1016/j.bmcl.2017.06.058

Novel phenylalanine derived diamides as Factor XIa inhibitors.

Bioorg.Med.Chem.Lett. (2016)

PMID: 26704266 · DOI: 10.1016/j.bmcl.2015.11.089

Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group.

Bioorg.Med.Chem. (2016)

PMID: 27073051 · DOI: 10.1016/j.bmc.2016.03.062

Pyridine and pyridinone-based factor XIa inhibitors.

Bioorg.Med.Chem.Lett. (2015)

PMID: 25592713 · DOI: 10.1016/j.bmcl.2014.12.050

Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.

Bioorg.Med.Chem.Lett. (2015)

PMID: 25728130 · DOI: 10.1016/j.bmcl.2015.01.028

;Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ;

Acs Med.Chem.Lett. (2015)

PMID: 26005539 · DOI: 10.1021/acsmedchemlett.5b00066

Tetrahydroquinoline derivatives as potent and selective factor XIa inhibitors.

J.Med.Chem. (2014)

PMID: 24405333 · DOI: 10.1021/jm401670x

Phenylimidazoles as potent and selective inhibitors of coagulation factor XIa with in vivo antithrombotic activity.

J.Med.Chem. (2014)

PMID: 25405503 · DOI: 10.1021/jm5010607

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晶胞边长 a length_a	78.850 Å
晶胞边长 b length_b	78.850 Å
晶胞边长 c length_c	105.880 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	120.00 °
晶胞分子数 Z z_pdb	6

空间群 space_group	P 32 2 1
空间群编号 int_tables_number	154
晶系 crystal_system	—

分辨率 resolution	2.070 Å
最低分辨率 resolution_low	22.980 Å
R 因子 r_factor	0.1546
R_work r_work	0.1540
R_free r_free	0.1777

fit	/app/data/saxs_computation/qt/5qtx/5qtx.fit
pddf	/app/data/pr_computation/qt/5qtx/5qtx.pr.out
profile	/app/data/saxs_computation/qt/5qtx/5qtx.dat

FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate

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

Coagulation factor XI

当前结构中的状态

数据库中的同蛋白其他状态

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

2. 结构基本信息 2. Structure Basics

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

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

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

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

6. 实体与聚合物信息 Entities & Polymers (6)

实体 1 Entity 1 polymer

聚合物 Polymer

来源 Source

实体 2 Entity 2 polymer

聚合物 Polymer

来源 Source

实体 3 Entity 3 non-polymer

实体 4 Entity 4 non-polymer

实体 5 Entity 5 non-polymer

实体 6 Entity 6 water

7. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

8. 引用文献 (14)

9. 文件与曲线 (10)

Files (7)

Curves (3)