7YVB
 
 | | Aplysia californica FaNaC in ligand bound state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FMRFamide-gated Na+ channel, ... | | Authors: | Chen, Q.F, Liu, F.L, Dang, Y, Feng, H, Zhang, Z, Ye, S. | | Deposit date: | 2022-08-19 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure and mechanism of a neuropeptide-activated channel in the ENaC/DEG superfamily.
Nat.Chem.Biol., 19, 2023
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7YVC
 | | Aplysia californica FaNaC in apo state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Chen, Q.F, Liu, F.L, Dang, Y, Feng, H, Zhang, Z, Ye, S. | | Deposit date: | 2022-08-19 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure and mechanism of a neuropeptide-activated channel in the ENaC/DEG superfamily.
Nat.Chem.Biol., 19, 2023
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7YSJ
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6B3O
 | | Tectonic conformational changes of a coronavirus spike glycoprotein promote membrane fusion | | Descriptor: | Spike glycoprotein | | Authors: | Walls, A.C, Tortorici, M.A, Snijder, J, Xiong, X, Bosch, B.J, Rey, F.A, Veesler, D. | | Deposit date: | 2017-09-22 | | Release date: | 2017-10-04 | | Last modified: | 2020-01-01 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Tectonic conformational changes of a coronavirus spike glycoprotein promote membrane fusion.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6BZ5
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5ZE1
 | | Hairpin Forming Complex, RAG1/2-Nicked 12RSS/23RSS complex in 2mM Mn2+ for 10 min at 4'C | | Descriptor: | 1,2-ETHANEDIOL, DNA, HMGB1 A-B box, ... | | Authors: | Kim, M.S, Chuenchor, W, Chen, X, Gellert, M, Yang, W. | | Deposit date: | 2018-02-25 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Cracking the DNA Code for V(D)J Recombination
Mol. Cell, 70, 2018
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6AKF
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2Y7Z
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y82
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y81
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y80
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y7X
 | | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2W3K
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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2WYG
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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2XC4
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2XC0
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2VWL
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VVV
 | | Aminopyrrolidine-related triazole Factor Xa inhibitor | | Descriptor: | 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-12 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2WYJ
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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3NEC
 | | Crystal Structure of Toxoplasma gondii Profilin | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, Inflammatory profilin, SULFATE ION | | Authors: | Kucera, K, Modis, Y. | | Deposit date: | 2010-06-08 | | Release date: | 2010-09-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based analysis of Toxoplasma gondii profilin: a parasite-specific motif is required for recognition by Toll-like receptor 11.
J.Mol.Biol., 403, 2010
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2VWO
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VWM
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VWN
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VVC
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-05 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2Y5G
 | | FACTOR XA - CATION INHIBITOR COMPLEX | | Descriptor: | 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | | Authors: | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | | Deposit date: | 2011-01-13 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
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