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Crystal structure of D1A mutant of nitrophorin 2 complexed with ammonia
分子名称:	AMMONIA, Nitrophorin 2, PROTOPORPHYRIN IX CONTAINING FE
著者	Weichsel, A, Montfort, W.R.
登録日	2005-10-28
公開日	2006-10-10
最終更新日	2024-10-30
実験手法	X-RAY DIFFRACTION (1.2 Å)
主引用文献	Crystal structures, ligand induced conformational change and heme deformation in complexes of nitrophorin 2, a nitric oxide transport protein from rhodnius prolixus To be Published

2GTF

Crystal structure of nitrophorin 2 complex with pyrimidine
分子名称:	Nitrophorin-2, PROTOPORPHYRIN IX CONTAINING FE, PYRIMIDINE
著者	Weichsel, A, Montfort, W.R.
登録日	2006-04-27
公開日	2007-03-13
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (1.4 Å)
主引用文献	Crystal structures, ligand induced conformational change and heme deformation in complexes of nitrophorin 2, a nitric oxide transport protein from rhodnius prolixus To be Published

2IFQ

Crystal structure of S-nitroso thioredoxin
分子名称:	ETHANOL, Thioredoxin
著者	Weichsel, A, Montfort, W.R.
登録日	2006-09-21
公開日	2006-12-05
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (1.2 Å)
主引用文献	Buried s-nitrosocysteine revealed in crystal structures of human thioredoxin. Biochemistry, 46, 2007

2NP1

CRYSTAL STRUCTURE OF NITROPHORIN 1 FROM RHODNIUS PROLIXUS
分子名称:	AMMONIUM ION, DIHYDROGENPHOSPHATE ION, NITROPHORIN 1, ...
著者	Weichsel, A, Montfort, W.R.
登録日	1998-01-19
公開日	1998-05-27
最終更新日	2023-08-09
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Crystal structures of a nitric oxide transport protein from a blood-sucking insect. Nat.Struct.Biol., 5, 1998

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
分子名称:	1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea, Coagulation factor XI, ...
著者	Wei, A.
登録日	2014-12-08
公開日	2015-02-18
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg.Med.Chem.Lett., 25, 2015

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
分子名称:	1,2-ETHANEDIOL, 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, Coagulation factor XI, ...
著者	Wei, A.
登録日	2014-12-08
公開日	2015-02-18
最終更新日	2024-10-09
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg.Med.Chem.Lett., 25, 2015

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
分子名称:	1,2-ETHANEDIOL, Coagulation factor XI, light chain, ...
著者	Wei, A.
登録日	2014-12-08
公開日	2015-02-18
最終更新日	2024-11-06
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg.Med.Chem.Lett., 25, 2015

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
分子名称:	1,2-ETHANEDIOL, 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, ...
著者	Wei, A.
登録日	2015-11-23
公開日	2016-04-13
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group Bioorg.Med.Chem., 24, 2016

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
分子名称:	1,2-ETHANEDIOL, Coagulation factor XIa light chain, SULFATE ION, ...
著者	Wei, A.
登録日	2015-11-23
公開日	2016-04-13
最終更新日	2024-10-23
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group Bioorg.Med.Chem., 24, 2016

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
分子名称:	1,2-ETHANEDIOL, COAGULATION FACTOR XI, LIGHT CHAIN, ...
著者	Wei, A.
登録日	2014-11-13
公開日	2015-01-28
最終更新日	2018-08-29
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	Pyridine and pyridinone-based factor XIa inhibitors. Bioorg.Med.Chem.Lett., 25, 2015

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
分子名称:	1,2-ETHANEDIOL, 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid, Coagulation factor XIa light chain, ...
著者	Wei, A.
登録日	2015-10-01
公開日	2015-12-09
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.08 Å)
主引用文献	Novel phenylalanine derived diamides as Factor XIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016

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
分子名称:	1,2-ETHANEDIOL, Coagulation factor XIa light chain, 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, ...
著者	Wei, A.
登録日	2015-10-01
公開日	2015-12-09
最終更新日	2024-11-06
実験手法	X-RAY DIFFRACTION (2.11 Å)
主引用文献	Novel phenylalanine derived diamides as Factor XIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016

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
分子名称:	1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ...
著者	Wei, A.
登録日	2015-02-16
公開日	2015-05-27
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ACS Med Chem Lett, 6, 2015

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
分子名称:	1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者	Wei, A.
登録日	2014-07-08
公開日	2014-12-03
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity. J.Med.Chem., 57, 2014

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
分子名称:	1,2-ETHANEDIOL, 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide, CYS-THR-THR-LYS-ILE-LYS-PRO, ...
著者	Wei, A.
登録日	2014-07-07
公開日	2014-12-03
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity. J.Med.Chem., 57, 2014

4X8S

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 4-BROMO-2-METHOXYPHENOL
分子名称:	4-bromo-2-methoxyphenol, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者	Wei, A.
登録日	2014-12-10
公開日	2015-03-25
最終更新日	2015-04-08
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem., 58, 2015

4X8U

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID
分子名称:	5-chloro-1H-indole-2-carboxylic acid, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者	Wei, A.
登録日	2014-12-10
公開日	2015-03-25
最終更新日	2015-04-08
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem., 58, 2015

4X8V

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate)
分子名称:	CALCIUM ION, Factor VIIa (Heavy Chain), Factor VIIa (Light Chain), ...
著者	Wei, A.
登録日	2014-12-10
公開日	2015-03-25
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem., 58, 2015

4X8T

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
分子名称:	7-chloro-3,4-dihydroisoquinolin-1(2H)-one, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者	Wei, A.
登録日	2014-12-10
公開日	2015-03-25
最終更新日	2024-11-06
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem., 58, 2015

5TQG

Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
分子名称:	(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者	Wei, A.
登録日	2016-10-24
公開日	2017-02-01
最終更新日	2024-10-23
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017

5TQF

Factor VIIa in complex with the inhibitor (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
分子名称:	(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者	Wei, A.
登録日	2016-10-24
公開日	2017-02-01
最終更新日	2024-10-09
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017

5U6J

Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
分子名称:	3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide, CALCIUM ION, Coagulation factor VII Heavy Chain, ...
著者	Wei, A.
登録日	2016-12-08
公開日	2017-05-10
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Neutral macrocyclic factor VIIa inhibitors. Bioorg. Med. Chem. Lett., 27, 2017

5TQE

Factor VIIa in complex with the inhibitor (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
分子名称:	(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者	Wei, A.
登録日	2016-10-24
公開日	2017-02-01
最終更新日	2024-10-23
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017

4JYU

Structure of factor VIIA in complex with the inhibitor (2R)-2-[(1-AMINOISOQUINOLIN-6-YL)AMINO]-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-N-(PHENYLSULFONYL)ETHANAMIDE
分子名称:	(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide, CALCIUM ION, Factor VII heavy chain, ...
著者	Wei, A, Anumula, R.
登録日	2013-04-01
公開日	2013-07-24
最終更新日	2024-11-06
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 23, 2013

4JYV

Structure of factor VIIA in complex with the inhibitor (2R)-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-2-(ISOQUINOLIN-6-YLAMINO)-N-[(3-SULFAMOYLPHENYL)SULFONYL]ETHANAMIDE
分子名称:	(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide, CALCIUM ION, Factor VII heavy chain, ...
著者	Wei, A, Anumula, R.
登録日	2013-04-01
公開日	2013-07-24
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (2.19 Å)
主引用文献	Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 23, 2013

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