2WPK
 
 | | factor IXa superactive triple mutant, ethylene glycol-soaked | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, COAGULATION FACTOR IXA HEAVY CHAIN, ... | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2WPL
 | | factor IXa superactive triple mutant, EDTA-soaked | | Descriptor: | COAGULATION FACTOR IXA HEAVY CHAIN, COAGULATION FACTOR IXA LIGHT CHAIN, D-PHE-PRO-ARG-CHLOROMETHYL KETONE | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2Y5H
 | | FACTOR XA - CATION INHIBITOR COMPLEX | | Descriptor: | 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-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 (1.33 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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2ZP0
 | | Human factor viia-tissue factor complexed with benzylsulfonamide-D-ile-gln-P-aminobenzamidine | | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide, CALCIUM ION, Factor VII heavy chain, ... | | Authors: | Kadono, S, Sakamoto, A, Kikuchi, Y, Oh-eda, M, Yabuta, N, Koga, T, Hattori, K, Shiraishi, T, Haramura, M, Kodama, H. | | Deposit date: | 2008-06-20 | | Release date: | 2008-07-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Peptide Mimetic Factor VIIa Inhibitor: Importance of Hydrophilic Pocket in S2 Site to Improve Selectivity aganist Thrombin
LETT.DRUG DES.DISCOVERY, 2, 2005
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2ZA5
 | | Crystal Structure of human tryptase with potent non-peptide inhibitor | | Descriptor: | (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone, Tryptase beta 2 | | Authors: | Spurlino, J.C, Barnakov, S.A, Lewandowski, F, Milligan, C. | | Deposit date: | 2007-10-02 | | Release date: | 2008-02-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
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2XBX
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-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, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 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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2XWJ
 | | Crystal Structure of Complement C3b in Complex with Factor B | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 ALPHA CHAIN, COMPLEMENT C3 BETA CHAIN, ... | | Authors: | Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P. | | Deposit date: | 2010-11-04 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
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2XWB
 | | Crystal Structure of Complement C3b in complex with Factors B and D | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3B ALPHA' CHAIN, ... | | Authors: | Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P. | | Deposit date: | 2010-11-01 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
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2ZCH
 | | Crystal structure of human prostate specific antigen complexed with an activating antibody | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, PHOSPHATE ION, ... | | Authors: | Menez, R, Stura, E, Jolivet-Reynaud, C. | | Deposit date: | 2007-11-08 | | Release date: | 2008-01-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Crystal structure of a ternary complex between human prostate-specific antigen, its substrate acyl intermediate and an activating antibody
J.Mol.Biol., 376, 2008
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2ZC9
 | | Thrombin in complex with Inhibitor | | Descriptor: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2007-11-06 | | Release date: | 2008-10-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZCL
 | | Crystal structure of human prostate specific antigen complexed with an activating antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prostate-specific antigen, monoclonal antibody 8G8F5 Fab | | Authors: | Menez, R, Stura, E, Jolivet-Reynaud, C. | | Deposit date: | 2007-11-09 | | Release date: | 2008-01-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Crystal structure of a ternary complex between human prostate-specific antigen, its substrate acyl intermediate and an activating antibody
J.Mol.Biol., 376, 2008
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2ZGB
 | | Thrombin Inhibition | | Descriptor: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-21 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZHQ
 | | Thrombin Inhibition | | Descriptor: | Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-08 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZI2
 | | Thrombin Inhibition | | Descriptor: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-13 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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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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2XC5
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-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: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 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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2XBW
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-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, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 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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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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2ZZU
 | | Human Factor VIIA-Tissue Factor Complexed with ethylsulfonamide-D-5-(3-carboxybenzyloxy)-Trp-Gln-p-aminobenzamidine | | Descriptor: | 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic acid, CALCIUM ION, Factor VII heavy chain, ... | | Authors: | Kadono, S, Sakamoto, A, Kikuchi, Y, Oh-Eda, M, Yabuta, N, Koga, T, Hattori, K, Shiraishi, T, Haramura, M, Sato, H, Ohta, M, Kozono, T. | | Deposit date: | 2009-02-25 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and synthesis of peptidomimetic factor VIIa inhibitors
Chem.Pharm.Bull., 58, 2010
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2ZDA
 | | Exploring Thrombin S1 pocket | | Descriptor: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2007-11-21 | | Release date: | 2008-10-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZFP
 | | Thrombin Inibition | | Descriptor: | 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-08 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZFF
 | | Exploring Thrombin S1-pocket | | Descriptor: | D-phenylalanyl-N-benzyl-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-04 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Exploring Thrombin S1-pocket
To be Published
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