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

Method: X-RAY DIFFRACTION D_max: 58.7 Å Quality: GOOD

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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	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 388–625	片段：HEAVY CHAIN (UNP residues 388-625)	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

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 5QCL	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	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	构建体不同突变/修饰不同聚集状态不同配体/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	构建体不同突变/修饰不同聚集状态不同配体/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 × 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 × 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 × 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	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	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	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	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	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	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
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	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	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
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 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）片段：N-ter fragment	未记录	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
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 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）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
链与序列区间	作者链 A； PDB构建体 1–238； UniProt 388–625

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	5qcl
沉积日期 deposition_date	2017-08-10
结构标题 title	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
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	18.10 Å
回转半径 Rg (电子) rg_electron	16.83 Å
零角强度 I(0) i0	13758200.00
分子量 molecular_weight	27499.0 kDa
排除体积 excluded_volume	34273 Å³
包络体积 envelope_volume	38521 Å³
水化壳体积 shell_volume	18544 Å³
包络直径 envelope_diameter	59.1 Å
壳层 Rg shell_rg	23.69 Å
包络 Rg envelope_rg	17.28 Å
形状 Rg shape_rg	16.79 Å
总 Rg total_rg	17.97 Å
总原子数 total_atoms	1952
残基数 n_residues	229
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	58.7 Å
Rg (实空间) rg_real	17.97 Å
Rg 误差 (实空间) rg_real_error	0.29 Å
I(0) (实空间) i0_real	1.3760e+07
I(0) 误差 (实空间) i0_real_error	1.4920e+05
Rg (倒空间) rg_reciprocal	17.99 Å
I(0) (倒空间) i0_reciprocal	13760000.0000
解质量估计 total_estimate	0.8801
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	23.0 Å
偏度 Skewness skewness	0.168
峰度 Kurtosis kurtosis	-0.350
角度范围 angular_range	— – 0.4400 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	5027000.0000
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: 0.828; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.962

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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 (5)

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	2115

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

实体 2 Entity 2 non-polymer

描述 description	;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 ;
分子量 formula_weight	528.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 3 Entity 3 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	1

实体 4 Entity 4 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	10

实体 5 Entity 5 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	163

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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	d5qcla_
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.47.1.0 — automated matches

CATH v4.4 (1 domains)

结构域编号 domain_id	5qclA02
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 (11)

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 PRIMARY

Macrocyclic factor XIa inhibitors.

Bioorg. Med. Chem. Lett. (2017)

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

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.