X-ray crystallography: Assessment and validation of protein-small molecule complexes for drug discovery (Q24632321)

21 June 2017

X-ray crystallography: Assessment and validation of protein-small molecule complexes for drug discovery (English)

1 reference

21 June 2017

0 references

X-ray crystallography

0 references

author

Wladek Minor

4

0 references

Maksymilian Chruszcz

3

0 references

Przemyslaw J Porebski

object named as

Przemyslaw J Porebski

2

0 references

David R. Cooper

1

object named as

David R Cooper

1 reference

PubMed ID

21779303

21 June 2017

language of work or name

English

0 references

publication date

1 August 2011

1 reference

Expert Opinion on Drug Discovery

21 June 2017

1 reference

21 June 2017

6

1 reference

21 June 2017

771-782

1 reference

21 June 2017

8

1 reference

PHENIX: a comprehensive Python-based system for macromolecular structure solution

21 June 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

MolProbity: all-atom structure validation for macromolecular crystallography

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

MolProbity: all-atom contacts and structure validation for proteins and nucleic acids

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Basic local alignment search tool

7 April 2017

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

7 April 2017

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

Electron density guided fragment-based lead discovery of ketohexokinase inhibitors

22 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Molecular Shape and Medicinal Chemistry: A Perspective

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structural insights into the substrate recognition properties of beta-glucosidase

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structural genomics and drug discovery for infectious diseases

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Determination of protein structures--a series of fortunate events

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

In situ proteolysis for protein crystallization and structure determination

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Conformational flexibility in mammalian 15S-lipoxygenase: Reinterpretation of the crystallographic data

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structure of a conserved hypothetical protein SA1388 from S. aureus reveals a capped hexameric toroid with two PII domain lids and a dinuclear metal center

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structure-based design and protein X-ray analysis of a protein kinase inhibitor

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Crystal structure of soybean lipoxygenase L-1 at 1.4 A resolution

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Features and development of Coot

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

HKL-3000: the integration of data reduction and structure solution--from diffraction images to an initial model in minutes

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

The CCP4 suite: programs for protein crystallography

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

PRODRG: a tool for high-throughput crystallography of protein-ligand complexes

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Errors in protein structures

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Engineering of recombinant crystallization chaperones

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structural biology and drug discovery

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structural biology and drug discovery

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Stereochemistry of polypeptide chain configurations

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Benefits of structural genomics for drug discovery research

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

The Cambridge Structural Database: a quarter of a million crystal structures and rising

7 April 2017

2 references

https://api.crossref.org/works/10.1517/17460441.2011.585154

22 April 2017

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

PROCHECK: a program to check the stereochemical quality of protein structures

7 April 2017

1 reference

https://api.crossref.org/works/10.1517/17460441.2011.585154

electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation

22 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

A critical assessment of docking programs and scoring functions

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Recent developments in the PHENIX software for automated crystallographic structure determination

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

7 April 2017

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

PDB_REDO: automated re-refinement of X-ray structure models in the PDB.

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Unmet challenges of structural genomics

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structural mass spectrometry in protein therapeutics discovery

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

X-ray crystallography in drug discovery.

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

X-ray diffraction experiment--the last experiment in the structure elucidation process

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

To automate or not to automate: this is the question

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Structural biology in fragment-based drug design

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

PROSESS: a protein structure evaluation suite and server

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Detection and correction of underassigned rotational symmetry prior to structure deposition

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

High-throughput crystallography for structural genomics

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

The Seattle Structural Genomics Center for Infectious Disease (SSGCID).

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Re-refinement from deposited X-ray data can deliver improved models for most PDB entries

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

On vital aid: the why, what and how of validation

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Data mining of metal ion environments present in protein structures

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Protein crystallography for non-crystallographers, or how to get the best (but not more) from published macromolecular structures.

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Fragment-based screening using X-ray crystallography and NMR spectroscopy

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

ValLigURL: a server for ligand-structure comparison and validation

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

A decade of fragment-based drug design: strategic advances and lessons learned

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Crystallographic refinement of ligand complexes

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

An introduction to stereochemical restraints

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Large-format imaging plate and weissenberg camera for accurate protein crystallographic data collection using synchrotron radiation

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Entropy and surface engineering in protein crystallization

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement?

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Discovering novel ligands for macromolecules using X-ray crystallographic screening

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Protein crystallography and drug design

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Protein targets for structure-based drug design

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Performance of single-photon-counting PILATUS detector modules.

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3138648

Fragment-based lead discovery using X-ray crystallography.

30 May 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

Scientific publishing. A scientist's nightmare: software problem leads to five retractions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C7H8)(P(t)Bu3)Cl] and [Rh(C7H8)(PCy3)Cl].

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

PDB Improvement Starts with Data Deposition

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

Challenges in structure validation - going beyond the protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

Searching for silver bullets: an alternative strategy for crystallizing macromolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

21 January 2018

The PILATUS 1M detector.

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21779303

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Symmetry rules and strain/order-parameter relationships for coupling between octahedral tilting and cooperative Jahn-Teller transitions in ABX3 perovskites. I. Theory

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2011.585154

inferred from DOI database lookup

7 January 2021

based on heuristic

Identifiers

DOI

10.1517/17460441.2011.585154

1 reference

21 June 2017

0 references

1 reference

PubMed ID

21779303