6MC4
 
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4H57
 | | Thermolysin inhibition | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2012-09-18 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.
Angew.Chem.Int.Ed.Engl., 52, 2013
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6M79
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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: | 2024-11-20 | | 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: | 2024-10-09 | | 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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6MC3
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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: | 2024-11-20 | | 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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5MX0
 | | Crystal structure of human fibromodulin | | Descriptor: | CHLORIDE ION, Fibromodulin, NICKEL (II) ION, ... | | Authors: | Paracuellos, P, Hohenester, E. | | Deposit date: | 2017-01-20 | | Release date: | 2017-03-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural and functional analysis of two small leucine-rich repeat proteoglycans, fibromodulin and chondroadherin.
Matrix Biol., 63, 2017
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2LC9
 | | Solution Structure of a Minor and Transiently Formed State of a T4 Lysozyme Mutant | | Descriptor: | Lysozyme | | Authors: | Bouvignies, G, Vallurupalli, P, Hansen, D, Correia, B, Lange, O, Bah, A, Vernon, R.M, Dahlquist, F.W, Baker, D, Kay, L.E. | | Deposit date: | 2011-04-26 | | Release date: | 2011-08-17 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a minor and transiently formed state of a T4 lysozyme mutant.
Nature, 477, 2011
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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: | 2024-11-13 | | 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
 | | 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring Thrombin S1 pocket
To be Published
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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: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Exploring thrombin S3 pocket
To be Published
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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: | 2024-11-13 | | 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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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: | 2024-10-30 | | 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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2ZFR
 | | Exploring thrombin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-10 | | Release date: | 2009-01-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploring thrombin S3 pocket
To be Published
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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: | 2024-10-30 | | 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
 | | 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: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploring thrombin S3 pocket
To be Published
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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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Understanding Thrombin Inhibition
To be Published
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5ZH2
 | | CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-5 | | Descriptor: | (3R)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Babbar, P, Malhotra, N, Sharma, M, Harlos, K, Reddy, D.S, Manickam, Y, Sharma, A. | | Deposit date: | 2018-03-11 | | Release date: | 2018-06-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite
J. Med. Chem., 61, 2018
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2ZFS
 | | Exploring trypsin S3 pocket | | Descriptor: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-10 | | Release date: | 2009-01-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.51 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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2ZHW
 | | Exploring thrombin S3 pocket | | Descriptor: | Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-08 | | Release date: | 2009-02-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploring thrombin S3 pocket
To be Published
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2ZF0
 | | Exploring Thrombin S1 Pocket | | Descriptor: | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2007-12-18 | | Release date: | 2008-11-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring Thrombin S1 pocket
To be Published
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5MX1
 | | Crystal structure of human chondroadherin | | Descriptor: | CHLORIDE ION, Chondroadherin, NICKEL (II) ION, ... | | Authors: | Paracuellos, P, Hohenester, E. | | Deposit date: | 2017-01-20 | | Release date: | 2017-03-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural and functional analysis of two small leucine-rich repeat proteoglycans, fibromodulin and chondroadherin.
Matrix Biol., 63, 2017
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2QDQ
 | | Crystal structure of the talin dimerisation domain | | Descriptor: | Talin-1 | | Authors: | Gingras, A.R, Putz, N.S.M, Bate, N, Barsukov, I.L, Critchley, D.R.C. | | Deposit date: | 2007-06-21 | | Release date: | 2008-01-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of the C-terminal actin-binding domain of talin.
Embo J., 27, 2008
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1KLK
 | | CRYSTAL STRUCTURE OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE TERNARY COMPLEX WITH PT653 AND NADPH | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE | | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Rosowsky, A, Queener, S.F. | | Deposit date: | 2001-12-12 | | Release date: | 2002-12-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based enzyme inhibitor design: modeling studies and crystal structure analysis of Pneumocystis carinii dihydrofolate reductase ternary complex with PT653 and NADPH.
Acta Crystallogr.,Sect.D, 58, 2002
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