3R3G
 
 | | Structure of human thrombin with residues 145-150 of murine thrombin. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin Heavy Chain, ... | | Authors: | Pozzi, N, Chen, R, Chen, Z, Bah, A, Di Cera, E. | | Deposit date: | 2011-03-15 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Rigidification of the autolysis loop enhances Na(+) binding to thrombin.
Biophys.Chem., 159, 2011
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3RLW
 | | Human Thrombin in complex with MI328 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-20 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3RMO
 | | Human Thrombin in complex with MI004 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-21 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3RM0
 | | Human Thrombin in complex with MI354 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-20 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3RMM
 | | Human Thrombin in complex with MI332 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-21 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3RM2
 | | Human Thrombin in complex with MI003 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-20 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3RML
 | | Human Thrombin in complex with MI331 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-21 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3RLY
 | | Human Thrombin in complex with MI329 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-20 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3RMN
 | | Human Thrombin in complex with MI341 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-21 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3SI4
 | | Human Thrombin In Complex With UBTHR104 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-06-17 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3S7H
 | | Structure of thrombin mutant Y225P in the E* form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin | | Authors: | Niu, W, Chen, Z, Gandhi, P, Vogt, A, Pozzi, N, Pele, L.A, Zapata, F, Di Cera, E. | | Deposit date: | 2011-05-26 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and Kinetic Evidence of Allostery in a Trypsin-like Protease.
Biochemistry, 50, 2011
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3SHA
 | | Human Thrombin In Complex With UBTHR97 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-06-16 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3SHC
 | | Human Thrombin In Complex With UBTHR101 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-06-16 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3SI3
 | | Human Thrombin In Complex With UBTHR103 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-06-17 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3S7K
 | | Structure of thrombin mutant Y225P in the E form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, POTASSIUM ION, Prothrombin | | Authors: | Niu, W, Chen, Z, Gandhi, P, Vogt, A, Pozzi, N, Pele, L.A, Zapata, F, Di Cera, E. | | Deposit date: | 2011-05-26 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and Kinetic Evidence of Allostery in a Trypsin-like Protease.
Biochemistry, 50, 2011
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3T5F
 | | Human Thrombin In Complex With MI340 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-07-27 | | Release date: | 2012-08-01 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3SQH
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3SQE
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3SV2
 | | Human Thrombin In Complex With UBTHR105 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-07-12 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3U69
 | | Unliganded wild-type human thrombin | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Barbosa Pereira, P.J. | | Deposit date: | 2011-10-12 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Rational design and characterization of d-phe-pro-d-arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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3U8O
 | | Human thrombin complexed with D-Phe-Pro-D-Arg-D-Thr | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | | Deposit date: | 2011-10-17 | | Release date: | 2012-05-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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3U98
 | | Human Thrombin In Complex With MI001 | | Descriptor: | (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-10-18 | | Release date: | 2012-10-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin Inhibition
To be Published
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3U8R
 | | Human thrombin complexed with D-Phe-Pro-D-Arg-Ile | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | | Deposit date: | 2011-10-17 | | Release date: | 2012-05-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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3U9A
 | | Human Thrombin In Complex With MI330 | | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-10-18 | | Release date: | 2012-10-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Thrombin Inhibition
To be Published
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3U8T
 | | Human thrombin complexed with D-Phe-Pro-D-Arg-Cys | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | | Deposit date: | 2011-10-17 | | Release date: | 2012-04-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | Rational design and characterization of d-phe-pro-d-arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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