(Q48556382)

English

WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes

scientific article published on 17 May 2003

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes (English)

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

crystal structure

1 reference

based on heuristic

inferred from title

author name string

Alfonso T García-Sosa

1

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

Ricardo L Mancera

2

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

Philip M Dean

3

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

publication date

17 May 2003

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

Journal of Molecular Modeling

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

9

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

3

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

172-182

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

https://scigraph.springernature.com/pub.10.1007/s00894-003-0129-x

0 references

Hydration in drug design. 2. Influence of local site surface shape on water binding

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The Protein Data Bank

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hydrophilicity of cavities in proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The role of water molecules in the structure-based design of (5-hydroxynorvaline)-2-cyclosporin: synthesis, biological activity, and crystallographic analysis with cyclophilin A

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conserved water molecules in a large family of microbial ribonucleases

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The particle concept: placing discrete water molecules during protein-ligand docking predictions.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hydrogen bonding in globular proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Prediction of protein hydration sites from sequence by modular neural networks.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

WHAT IF: a molecular modeling and drug design program

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Analysis of protein-protein interactions and the effects of amino acid mutations on their energetics. The importance of water molecules in the binding epitope

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mass spectrometric and thermodynamic studies reveal the role of water molecules in complexes formed between SH2 domains and tyrosyl phosphopeptides

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Positioning hydrogen atoms by optimizing hydrogen-bond networks in protein structures

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

De novo ligand design with explicit water molecules: an application to bacterial neuraminidase.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Predicting conserved water-mediated and polar ligand interactions in proteins using a K-nearest-neighbors genetic algorithm.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hydration energy landscape of the active site cavity in cytochrome P450cam

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystallographic water sites from a theoretical perspective

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The role of water in protein-DNA interactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure−Activity Relationship Analysis

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Water-protein interactions: theory and experiment

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Modeling cyclooxygenase inhibition. Implication of active site hydration on the selectivity of ketoprofen analogues

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Active site water molecules revealed in the 2.1 A resolution structure of a site-directed mutant of isocitrate dehydrogenase

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ligand solvation in molecular docking.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

How many water molecules can be detected by protein crystallography?

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Consensus preferred hydration sites in six FKBP12-drug complexes.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Detection of internal cavities in globular proteins.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Bound water molecules and conformational stabilization help mediate an antigen-antibody association

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

X-ray analysis of D-xylose isomerase at 1.9 A: native enzyme in complex with substrate and with a mechanism-designed inactivator

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Correlation between occupancy and B factor of water molecules in protein crystal structures

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Cluster analysis of consensus water sites in thrombin and trypsin shows conservation between serine proteases and contributions to ligand specificity

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conserved waters in legume lectin crystal structures. The importance of bound water for the sequence-structure relationship within the legume lectin family

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure-based drug design: computational advances.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The interpretation of protein structures: Estimation of static accessibility

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Large-scale networks of hydration water molecules around bovine beta-trypsin revealed by cryogenic X-ray crystal structure analysis

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The ultrahigh resolution crystal structure of ribonuclease A containing an isoaspartyl residue: hydration and sterochemical analysis

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Protein-water interactions in a dynamic world.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Thermodynamic analyses reveal role of water release in epitope recognition by a monoclonal antibody against the human guanylyl cyclase C receptor

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Thermodynamics of water mediating protein-ligand interactions in cytochrome P450cam: a molecular dynamics study

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conservation of solvent-binding sites in 10 crystal forms of T4 lysozyme

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Accessibility to internal cavities and ligand binding sites monitored by protein crystallographic thermal factors.

1 reference

https://pubmed.ncbi.nlm.nih.gov/12756610

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/S00894-003-0129-X

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

12 February 2018

http://europepmc.org/abstract/MED/12756610

ResearchGate publication ID

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