4OKC
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![BU of 4okc by Molmil](/molmil-images/mine/4okc) | Structure, interactions and evolutionary implications of a domain-swapped lectin dimer from Mycobacterium smegmatis | Descriptor: | LysM domain protein | Authors: | Patra, D, Mishra, P, Surolia, A, Vijayan, M. | Deposit date: | 2014-01-22 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure, interactions and evolutionary implications of a domain-swapped lectin dimer from Mycobacterium smegmatis. Glycobiology, 24, 2014
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2PYD
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![BU of 2pyd by Molmil](/molmil-images/mine/2pyd) | The crystal structure of Glycogen phosphorylase in complex with glucose at 100 K | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | Authors: | Alexacou, K.M, Tiraidis, C, Zographos, S.E, Chrysina, E.D, Hayes, J, Oikonomakos, N.G. | Deposit date: | 2007-05-16 | Release date: | 2008-04-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and N-benzoyl-N'-beta-D-glucopyranosyl urea binding. Proteins, 71, 2007
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2PYI
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![BU of 2pyi by Molmil](/molmil-images/mine/2pyi) | Crystal structure of Glycogen Phosphorylase in complex with glucosyl triazoleacetamide | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | Authors: | Alexacou, K.M, Tiraidis, C, Zographos, S.E, Chrysina, E.D, Hayes, J, Oikonomakos, N.G. | Deposit date: | 2007-05-16 | Release date: | 2008-04-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and N-benzoyl-N'-beta-D-glucopyranosyl urea binding. Proteins, 71, 2007
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4D0K
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![BU of 4d0k by Molmil](/molmil-images/mine/4d0k) | |
5V2I
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![BU of 5v2i by Molmil](/molmil-images/mine/5v2i) | |
3W94
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![BU of 3w94 by Molmil](/molmil-images/mine/3w94) | |
7MKK
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![BU of 7mkk by Molmil](/molmil-images/mine/7mkk) | |
4P8O
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![BU of 4p8o by Molmil](/molmil-images/mine/4p8o) | S. aureus gyrase bound to an aminobenzimidazole urea inhibitor | Descriptor: | 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B | Authors: | Jacobs, M.D. | Deposit date: | 2014-03-31 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability. J.Med.Chem., 57, 2014
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3P17
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![BU of 3p17 by Molmil](/molmil-images/mine/3p17) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2010-09-30 | Release date: | 2011-11-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.43 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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5AA6
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![BU of 5aa6 by Molmil](/molmil-images/mine/5aa6) | Homohexameric Structure of the second Vanadate-Dependent Bromoperoxidase (AnII) from Ascophyllum nodosum | Descriptor: | VANADATE ION, VANADIUM-DEPENDENT BROMOPEROXIDASE 2 | Authors: | Radlow, M, Jeudy, A, Dabin, J, Delage, L, Leblanc, C, Hartung, J, Czjzek, M. | Deposit date: | 2015-07-23 | Release date: | 2016-08-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Homohexameric Structure of the Second Vanadate Dependant Bromoperoxidase from Ascophyllum Nodosum To be Published
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3QTV
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![BU of 3qtv by Molmil](/molmil-images/mine/3qtv) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-23 | Release date: | 2012-02-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.63 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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3QWC
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![BU of 3qwc by Molmil](/molmil-images/mine/3qwc) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-28 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.75 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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2ZDK
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![BU of 2zdk by Molmil](/molmil-images/mine/2zdk) | Exploring Trypsin S3 Pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZDV
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![BU of 2zdv by Molmil](/molmil-images/mine/2zdv) | Exploring Thrombin S1 pocket | Descriptor: | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2007-11-29 | Release date: | 2008-10-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Exploring Thrombin S1 pocket To be Published
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2ZHE
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![BU of 2zhe by Molmil](/molmil-images/mine/2zhe) | Exploring thrombin S3 pocket | Descriptor: | Hirudin variant-2, N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-04 | Release date: | 2009-02-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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2ZDM
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![BU of 2zdm by Molmil](/molmil-images/mine/2zdm) | Exploring trypsin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2JSW
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![BU of 2jsw by Molmil](/molmil-images/mine/2jsw) | Solution Structure of the R13 Domain of Talin | Descriptor: | Talin-1 | Authors: | Goult, B.T, Gingras, A.R, Bate, N, Critchley, D.R.C, Barsukov, I.L. | Deposit date: | 2007-07-17 | Release date: | 2008-01-29 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | The structure of the C-terminal actin-binding domain of talin. Embo J., 27, 2007
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2ZGX
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![BU of 2zgx by Molmil](/molmil-images/mine/2zgx) | Thrombin Inhibition | Descriptor: | 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-28 | Release date: | 2008-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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2ZFT
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![BU of 2zft by Molmil](/molmil-images/mine/2zft) | Exploring trypsin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-11 | Release date: | 2009-01-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZHF
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![BU of 2zhf by Molmil](/molmil-images/mine/2zhf) | Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-04 | Release date: | 2009-02-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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2ZNK
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![BU of 2znk by Molmil](/molmil-images/mine/2znk) | Thrombin Inhibition | Descriptor: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-04-26 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 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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3QTO
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![BU of 3qto by Molmil](/molmil-images/mine/3qto) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-23 | Release date: | 2012-02-29 | 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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2ZDN
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![BU of 2zdn by Molmil](/molmil-images/mine/2zdn) | Exploring trypsin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZFQ
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![BU of 2zfq by Molmil](/molmil-images/mine/2zfq) | Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, BENZAMIDINE, GLYCEROL, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-10 | Release date: | 2009-01-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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2ZIQ
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![BU of 2ziq by Molmil](/molmil-images/mine/2ziq) | Thrombin Inhibition | Descriptor: | BENZAMIDINE, Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-20 | Release date: | 2009-01-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Understanding Thrombin Inhibition To be Published
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