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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

Nature communications, 2018-09, Vol.9 (1), p.3559-15, Article 3559

2018

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Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

Angewandte Chemie (International ed.), 2013-02, Vol.52 (6), p.1822-1828

International ed. in English, 2013

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Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

Journal of medicinal chemistry, 2012-07, Vol.55 (13), p.6094-6110

2012

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Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants

Angewandte Chemie (International ed.), 2013-11, Vol.52 (45), p.11930-11934

2013

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More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin

Journal of molecular biology, 2009-07, Vol.390 (1), p.56-69

2009

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High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits

Structure (London), 2016-08, Vol.24 (8), p.1398-1409

2016

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Broad anti-pathogen potential of DEAD box RNA helicase eIF4A-targeting rocaglates

Scientific reports, 2023-06, Vol.13 (1), p.9297-15, Article 9297

2023

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A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II

Biomolecules (Basel, Switzerland), 2020-03, Vol.10 (4), p.518

2020

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Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition

Journal of medicinal chemistry, 2004-01, Vol.47 (3), p.550-557

2004

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Synthesis of 5-hydroxyectoine from ectoine: crystal structure of the non-heme iron(II) and 2-oxoglutarate-dependent dioxygenase EctD

PloS one, 2010-05, Vol.5 (5), p.e10647-e10647

2010

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Tracing Binding Modes in Hit-to-Lead Optimization: Chameleon-Like Poses of Aspartic Protease Inhibitors

Angewandte Chemie (International ed.), 2015-02, Vol.54 (9), p.2849-2853

International ed. in English, 2015

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Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-of-inhibition

PloS one, 2017-04, Vol.12 (4), p.e0175723-e0175723

2017

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Congeneric but Still Distinct: How Closely Related Trypsin Ligands Exhibit Different Thermodynamic and Structural Properties

Journal of molecular biology, 2011-02, Vol.405 (5), p.1170-1187

2011

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The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II

Biomolecules (Basel, Switzerland), 2020-03, Vol.10 (4), p.509

2020

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Which Properties Allow Ligands to Open and Bind to the Transient Binding Pocket of Human Aldose Reductase?

Biomolecules (Basel, Switzerland), 2021-12, Vol.11 (12), p.1837

2021

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Observation of Covalent Intermediates in an Enzyme Mechanism at Atomic Resolution

Science (American Association for the Advancement of Science), 2001-10, Vol.294 (5541), p.369-374

2001

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Investigation of specificity determinants in bacterial tRNA-guanine transglycosylase reveals queuine, the substrate of its eucaryotic counterpart, as inhibitor

PloS one, 2013-05, Vol.8 (5), p.e64240-e64240

2013

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Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT)

Chemistry : a European journal, 2015-01, Vol.21 (1), p.126-135

2015

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Structure-Based mutagenesis approaches toward expanding the substrate specificity of d-2-Deoxyribose-5-phosphate aldolase

Bioorganic & medicinal chemistry, 2003-01, Vol.11 (1), p.43-52

2003

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Deeply Inverted Electron-Hole Recombination in a Luminescent Antibody-Stilbene Complex

Science (American Association for the Advancement of Science), 2008-02, Vol.319 (5867), p.1232-1235

2008

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Structural Origins of Efficient Proton Abstraction from Carbon by a Catalytic Antibody

Proceedings of the National Academy of Sciences - PNAS, 2005-04, Vol.102 (14), p.4984-4989

2005

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The Origin of Enantioselectivity in Aldolase Antibodies: Crystal Structure, Site-directed Mutagenesis, and Computational Analysis

Journal of molecular biology, 2004-11, Vol.343 (5), p.1269-1280

2004

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High-Resolution Structure of the Soluble, Respiratory-Type Rieske Protein from Thermus thermophilus: Analysis and Comparison

Biochemistry (Easton), 2003-06, Vol.42 (24), p.7303-7317

2003

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Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

Journal of medicinal chemistry, 2016-12, Vol.59 (23), p.10530-10548

2016

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Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons

Angewandte Chemie (International ed.), 2007-01, Vol.46 (44), p.8511-8514

2007

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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants

More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin

High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits

Broad anti-pathogen potential of DEAD box RNA helicase eIF4A-targeting rocaglates

A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II

Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition

Synthesis of 5-hydroxyectoine from ectoine: crystal structure of the non-heme iron(II) and 2-oxoglutarate-dependent dioxygenase EctD

Tracing Binding Modes in Hit-to-Lead Optimization: Chameleon-Like Poses of Aspartic Protease Inhibitors

Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-of-inhibition

Congeneric but Still Distinct: How Closely Related Trypsin Ligands Exhibit Different Thermodynamic and Structural Properties

The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II

Which Properties Allow Ligands to Open and Bind to the Transient Binding Pocket of Human Aldose Reductase?

Observation of Covalent Intermediates in an Enzyme Mechanism at Atomic Resolution

Investigation of specificity determinants in bacterial tRNA-guanine transglycosylase reveals queuine, the substrate of its eucaryotic counterpart, as inhibitor

Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT)

Structure-Based mutagenesis approaches toward expanding the substrate specificity of d-2-Deoxyribose-5-phosphate aldolase

Deeply Inverted Electron-Hole Recombination in a Luminescent Antibody-Stilbene Complex

Structural Origins of Efficient Proton Abstraction from Carbon by a Catalytic Antibody

The Origin of Enantioselectivity in Aldolase Antibodies: Crystal Structure, Site-directed Mutagenesis, and Computational Analysis

High-Resolution Structure of the Soluble, Respiratory-Type Rieske Protein from Thermus thermophilus: Analysis and Comparison

Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons

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