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List of works by Malcolm Walkinshaw

2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity

scientific article published on March 2004

2-Epimutalomycin and 28-epimutalomycin, two new polyether antibiotics from Streptomyces mutabilis. Derivatization of mutalomycin and the structure elucidation of two minor metabolites.

scientific article published in June 1989

A Molecular Dynamics Study of Allosteric Transitions in Leishmania mexicana Pyruvate Kinase

scientific article published on 22 July 2015

A Proton Delivery Pathway in the Soluble Fumarate Reductase from Shewanella frigidimarina

scientific article published in Journal of Biological Chemistry

A computer aided oligonucleotide analysis provides a model sequence for RNA polymerase-promoter recognition in E.coli ⬇️

scientific article published on October 1, 1978

A kinetically trapped intermediate of FK506 binding protein forms in vitro: chaperone machinery dominates protein folding in vivo.

scientific article

A new family of covalent inhibitors block nucleotide binding to the active site of pyruvate kinase.

scientific article

A new semisynthetic ergot peptide alkaloid: DCN 203-922.

scientific article published in October 1987

A novel p53 phosphorylation site within the MDM2 ubiquitination signal: II. a model in which phosphorylation at SER269 induces a mutant conformation to p53

scientific article

A structure-based mutational analysis of cyclophilin 40 identifies key residues in the core tetratricopeptide repeat domain that mediate binding to Hsp90

scientific article

A surface plasmon resonance-based assay for small molecule inhibitors of human cyclophilin A.

scientific article published in October 2005

A systems wide mass spectrometric based linear motif screen to identify dominant in-vivo interacting proteins for the ubiquitin ligase MDM2.

scientific article published on 28 February 2014

Allosteric Mechanism of Pyruvate Kinase from Leishmania mexicana Uses a Rock and Lock Model

scientific article

Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis

scientific article published on 7 December 2017

Altered substrate specificity in flavocytochrome b2: structural insights into the mechanism of L-lactate dehydrogenation

scientific article

An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor.

scientific article published on 31 May 2018

An example of a protein ligand found by database mining: description of the docking method and its verification by a 2.3 A X-ray structure of a thrombin-ligand complex

scientific article published in March 1998

An improved strategy for the crystallization ofLeishmania mexicanapyruvate kinase

scientific article

Anti-leishmanial activity of disubstituted purines and related pyrazolo[4,3-d]pyrimidines.

scientific article published on 27 May 2011

Antiproliferative activity of olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor.

scientific article published on August 2005

Atomic structure of Mycobacterium tuberculosis CYP121 to 1.06 A reveals novel features of cytochrome P450

scientific article

Bayesian model averaging for ligand discovery.

scientific article published in June 2009

Biochemical and structural characterization of a divergent loop cyclophilin from Caenorhabditis elegans

scientific article

CDK9 Inhibitors Push Cancer Cells over the Edge

scientific article published on 01 October 2010

Centrally acting alpha 1-adrenoceptor agonists based on hexahydronaphth[2,3-b]-1,4-oxazines and octahydrobenzo[g]quinolines

scientific article published in February 1992

Characterization, crystallization and preliminary X-ray analysis of bifunctional dihydrofolate reductase-thymidylate synthase from Plasmodium falciparum

scientific article published on 23 March 2004

Cloning, expression and characterisation of FKB-6, the sole large TPR-containing immunophilin from C. elegans.

scientific article published on 26 June 2007

Cloning, purification and characterization of the Caenorhabditis elegans small glutamine-rich tetratricopeptide repeat-containing protein

scientific article published on 15 December 2007

Configurations of Nickel-Cyclam Antiviral Complexes and Protein Recognition

scientific article published on 01 January 2007

Conformational differences of an immunosuppressant peptolide in a single crystal and in a crystal complex with human cyclophilin A

scientific article

Conformational polymorphism in peptidic and nonpeptidic drug molecules

scientific article published on 01 January 1996

Conformational polymorphism of cyclosporin A

scientific article published on 01 October 1994

Conformations and interactions of pectins

scientific article published on 01 December 1981

Conformations and interactions of pectins

Consensus docking: improving the reliability of docking in a virtual screening context

scientific article published on 7 February 2013

Crystal and molecular structure of methyl 4-O-methyl-beta-D-glucopyranosyl-(1-->4)-beta-D-glucopyranoside

scientific article published in February 2002

Crystal structure of a thermostable lipase from Bacillus stearothermophilus P1

scientific article

Crystal structure of dihydrofolate reductase from Plasmodium vivax: pyrimethamine displacement linked with mutation-induced resistance

scientific article

Crystal structure of the C-terminal three-helix bundle subdomain of C. elegans Hsp70

scientific article

Crystal structures of Leishmania mexicana phosphoglycerate mutase suggest a one-metal mechanism and a new enzyme subclass

scientific article

Crystallisation and preliminary X-ray diffraction studies of cyclophilin-tetrapeptide and cyclophilin-cyclosporin complexes

scientific article published on 01 December 1990

Crystallization and Preliminary X-ray Analysis of Flavocytochrome c3, the Fumarate Reductase from Shewanella frigidimarina

Crystallization and X-ray analysis of theT= 4 particle of hepatitis B capsid protein with an N-terminal extension

scientific article

Crystallization and X-ray data analysis of the 10 kDa C-terminal lid subdomain from Caenorhabditis elegans Hsp70

scientific article

Crystallization and X-ray structure of cold-shock protein E fromSalmonella typhimurium

scientific article

Crystallization and preliminary X-ray analysis of ocr, the product of gene 0.3 of bacteriophage T7

article

Crystallization and preliminary X-ray crystallographic study of interleukin-8.

scientific article published in June 1990

Crystallization and preliminary crystallographic analysis of a novel cytochrome P450 from Mycobacterium tuberculosis

scientific article published on 22 March 2002

Crystallization of a Mos1 transposase-inverted-repeat DNA complex: biochemical and preliminary crystallographic analyses

scientific article published on 20 April 2007

Crystallization of eIF4E complexed with eIF4GI peptide and glycerol reveals distinct structural differences around the cap-binding site

scientific article

Crystallographic and mass spectrometric characterisation of eIF4E with N7-alkylated cap derivatives

scientific article

Cyclophilin40 isomerase activity is regulated by a temperature-dependent allosteric interaction with Hsp90.

scientific article published on September 2015

Cyclosporin A-cyclophilin complex formation. A model based on X-ray and NMR data

scientific article published on April 6, 1992

DNA profiling in two Alaskan Native populations using HLA-DQA1, PM, and D1S80 loci

scientific article published in May 1996

Design and synthesis of conformationally constrained cyclophilin inhibitors showing a cyclosporin-A phenotype in C. elegans.

scientific article

Design, synthesis and trypanocidal activity of lead compounds based on inhibitors of parasite glycolysis

scientific article

Determination of the rate constants for the FK506 binding protein/rapamycin interaction using surface plasmon resonance: An alternative sensor surface for Ni2+–nitrilotriacetic acid immobilization of His-tagged proteins

scientific article published on 27 June 2007

Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights for Drug Design

scientific article published on 01 February 2006

Discovery of a new class of inhibitors for the protein arginine deiminase type 4 (PAD4) by structure-based virtual screening

scientific article

Drosophila yolk protein produced in E. coli is accumulated by mosquito ovaries

scientific article published in October 2002

EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities

scientific article

Engineering water to act as an active site acid catalyst in a soluble fumarate reductase

scientific article

Enzymatic and structural characterization of non-peptide ligand-cyclophilin complexes

scientific article

Estimating the affinity of protein-ligand complex from changes to the charge-state distribution of a protein in electrospray ionization mass spectrometry

scientific article published on 5 November 2010

Evaluation of capillary electrophoresis performance through resolution measurements.

scientific article

Experimental determination of van der waals energies in a biological system

scientific article

Expression, purification and preliminary crystallographic studies of a single-point mutant of Mos1 mariner transposase

scientific article

Expression, purification, crystallization and preliminary crystallographic analysis of Leishmania mexicana phosphoglycerate mutase

scientific article published on 27 June 2003

Expression, purification, crystallization and preliminary crystallographic analysis of Trypanosoma brucei phosphofructokinase

scientific article published on 21 February 2003

Expression, purification, crystallization and preliminary crystallographic analysis of a thermostable lipase from Bacillus stearothermophilus P1

article

Extensive DNA mimicry by the ArdA anti-restriction protein and its role in the spread of antibiotic resistance

scientific article

Fumarate reductase: structural and mechanistic insights from the catalytic reduction of 2-methylfumarate

scientific article published on 17 February 2006

Half-sandwich arene ruthenium(II)-enzyme complex

scientific article

High throughput screens yield small molecule inhibitors of Leishmania CRK3:CYC6 cyclin-dependent kinase

scientific article

Histidine 61: an important heme ligand in the soluble fumarate reductase from Shewanella frigidimarina

scientific article

Homologues of human macrophage migration inhibitory factor from a parasitic nematode. Gene cloning, protein activity, and crystal structure

scientific article published on 6 September 2002

Identification and activity of inhibitors of the essential nematode-specific metalloprotease DPY-31

scientific article published on 3 November 2015

Identification of ML251, a Potent Inhibitor of T. brucei and T. cruzi Phosphofructokinase

scientific article

Identification of Selective Inhibitors of Phosphofructokinase as Lead Compounds Against Trypanosomiasis

Identification of protein binding surfaces using surface triplet propensities

scientific article published on 6 September 2010

Identification of the active site acid/base catalyst in a bacterial fumarate reductase: a kinetic and crystallographic study

scientific article

Immunophilin structure: a template for immunosuppressive drug design?

scientific article published on August 1992

Inhibition of the ERCC1-XPF structure-specific endonuclease to overcome cancer chemoresistance

scientific article published on 22 April 2015

Inhibitors of Polo-like kinase reveal roles in spindle-pole maintenance

scientific article published on 8 October 2006

Insights into antifolate resistance from malarial DHFR-TS structures

scientific article (publication date: May 2003)

Insights into cyclin groove recognition: complex crystal structures and inhibitor design through ligand exchange

scientific article

Kinetic and crystallographic analysis of the key active site acid/base arginine in a soluble fumarate reductase

scientific article

Kinetic and structural studies of Trypanosoma and Leishmania phosphofructokinases show evolutionary divergence and identify AMP as a switch regulating glycolysis versus gluconeogenesis

scientific article published on 15 December 2019

Ligand discovery and virtual screening using the program LIDAEUS.

scientific article

M2 pyruvate kinase provides a mechanism for nutrient sensing and regulation of cell proliferation

scientific article

MeCP2 binding to DNA depends upon hydration at methyl-CpG

scientific article

Mechanism of Mos1 transposition: insights from structural analysis

scientific article published on 2 March 2006

Modeling conformational changes in cyclosporin A.

scientific article published on October 1995

Molecular Architecture of the Mos1 Paired-End Complex: The Structural Basis of DNA Transposition in a Eukaryote

scientific article

Molecular characterization of Plasmodium falciparum Bruno/CELF RNA binding proteins

scientific article (publication date: November 2014)

Multienzyme assembly of a p53 transcription complex

scientific article published in October 2007

Multiple chemical scaffolds inhibit a promising Leishmania drug target

scientific article published on 24 June 2014

Muscarinic activity of the thiolactone, lactam, lactol, and thiolactol analogues of pilocarpine and a hypothetical model for the binding of agonists to the m1 receptor

scientific article

Novel Mechanism of Inhibition of Elastase by β-Lactams Is Defined by Two Inhibitor Crystal Complexes

scientific article published in Journal of Biological Chemistry

Octaheme tetrathionate reductase is a respiratory enzyme with novel heme ligation

scientific article published on 7 September 2004

Orbital osteoma in Gardner's syndrome

scientific article published on 01 February 1986

Order-disorder transition for a bacterial polysaccharide in solution. A role for polysaccharide conformation in recognition between Xanthomonas pathogen and its plant host

article

Oxygen activation and electron transfer in flavocytochrome P450 BM3

scientific article

Phosphoglycerate mutase from Trypanosoma brucei is hyperactivated by cobalt in vitro, but not in vivo

scientific article published on 13 October 2011

Phosphomimetic mutation of the N-terminal lid of MDM2 enhances the polyubiquitination of p53 through stimulation of E2-ubiquitin thioester hydrolysis

scientific article

Prediction of substrate-specific pockets in cyclosporin synthetase.

scientific article published on September 1997

Probing domain mobility in a flavocytochrome

scientific article published in May 2004

Protein recognition of macrocycles: binding of anti-HIV metallocyclams to lysozyme

scientific article

Protein targets for structure-based drug design

scientific article published on July 1, 1992

Protein-Protein Interactions Modulate the Docking-Dependent E3-Ubiquitin Ligase Activity of Carboxy-Terminus of Hsc70-Interacting Protein (CHIP)

scientific article

Purification of factor X by hydrophobic interaction chromatography

scientific article published on 01 May 2001

Purification, characterization and crystallization in two crystal forms of bovine cyclophilin 40

scientific article published on 01 May 1999

Pyrazolo[4,3-d]pyrimidine bioisostere of roscovitine: evaluation of a novel selective inhibitor of cyclin-dependent kinases with antiproliferative activity

scientific article

Pyruvate kinases have an intrinsic and conserved decarboxylase activity

scientific article

Redox regulation of pyruvate kinase M2 by cysteine oxidation and S-nitrosation

scientific article published on 31 October 2018

Regulation of the E3 ubiquitin ligase activity of MDM2 by an N-terminal pseudo-substrate motif

scientific article published on 16 May 2009

Role of His505 in the soluble fumarate reductase from Shewanella frigidimarina

scientific article

Selective Chemical Intervention in the Proteome of Caenorhabditis elegans

scientific article published on 22 September 2010

Selective boron-Containing thrombin inhibitors—X-ray analysis reveals surprising binding mode

scientific article published on 01 September 2000

Separation of human vitamin K-dependent coagulation proteins using hydrophobic interaction chromatography

scientific article published in December 1999

Sequence specificity of single-stranded DNA-binding proteins: a novel DNA microarray approach

scientific article published on 08 May 2007

Six Polymorphic Crystal Forms of alpha-Cobratoxin

scientific article published on 01 November 1981

Streamlined, automated protocols for the production of milligram quantities of untagged recombinant human cyclophilin-A (hCypA) and untagged human proliferating cell nuclear antigen (hPCNA) using AKTAxpress

scientific article published on 6 December 2009

Structural and biochemical studies of human proliferating cell nuclear antigen complexes provide a rationale for cyclin association and inhibitor design

scientific article

Structural and biological characterisation of the gut-associated cyclophilin B isoforms from Caenorhabditis elegans

scientific article

Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity

scientific article

Structural and mechanistic mapping of a unique fumarate reductase

scientific article

Structural and spectroscopic analysis of the F393H mutant of flavocytochrome P450 BM3

scientific article

Structure of Ocr from bacteriophage T7, a protein that mimics B-form DNA

scientific article

Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2.

scientific article

Structure-based discovery of a family of synthetic cyclophilin inhibitors showing a cyclosporin-A phenotype in Caenorhabditis elegans.

scientific article published in October 2007

Structures of Leishmania major orthologues of macrophage migration inhibitory factor

scientific article

Structures of cyclophilin-ligand complexes ⬇️

scientific article published on January 1, 1997

Structures of immunophilins and their ligand complexes

scientific article

Structures of pyruvate kinases display evolutionarily divergent allosteric strategies

scientific article

Sulphate removal induces a major conformational change in Leishmania mexicana pyruvate kinase in the crystalline state

scientific article

Synthesis and biological activity of 2-anilino-4-(1H-pyrrol-3-yl) pyrimidine CDK inhibitors

scientific article published on August 2004

TWGDAM validation of the AmpFlSTR Profiler Plus and AmpFlSTR COfiler STR multiplex systems using capillary electrophoresis

scientific article published on 01 September 2001

Targeting FKBP isoforms with small-molecule ligands

scientific article published on 29 July 2011

The First Direct Determination of a Ligand Binding Constant in Protein Crystals

scientific article

The Molecular Replacement Solution and X-ray Refinement to 2.8 Å of a Decameric Complex of Human Cyclophilin A with the Immunosuppressive Drug Cyclosporin A

scientific article published on 01 December 1994

The Trypanocidal Drug Suramin and Other Trypan Blue Mimetics Are Inhibitors of Pyruvate Kinases and Bind to the Adenosine Site

scientific article

The X-ray structure of (MeBm2t)1-cyclosporin complexed with cyclophilin A provides an explanation for its anomalously high immunosuppressive activity

scientific article

The X-ray structure of a divergent cyclophilin from the nematode parasite Brugia malayi

scientific article

The X-ray structure of a tetrapeptide bound to the active site of human cyclophilin A

scientific article published on 01 April 1992

The chaperone function of cyclophilin 40 maps to a cleft between the prolyl isomerase and tetratricopeptide repeat domains

scientific article

The crystal structure of ATP-bound phosphofructokinase from Trypanosoma brucei reveals conformational transitions different from those of other phosphofructokinases

scientific article

The discovery of steroids and other novel FKBP inhibitors using a molecular docking program

scientific article published on 01 April 1999

The effects of phosphomimetic lid mutation on the thermostability of the N-terminal domain of MDM2.

scientific article

The first crystal structure of phosphofructokinase from a eukaryote: Trypanosoma brucei

scientific article

The kinetic characteristics of human and trypanosomatid phosphofructokinases for the reverse reaction

scientific article published on 18 January 2019

The mitosis and neurodevelopment proteins NDE1 and NDEL1 form dimers, tetramers, and polymers with a folded back structure in solution.

scientific article

The pluripotency rheostat Nanog functions as a dimer

scientific article

The ribosome binding sites recognized by E. coli ribosomes have regions with signal character in both the leader and protein coding segments.

scientific article published in September 1980

The role of Thr268 and Phe393 in cytochrome P450 BM3.

scientific article

Thermodynamics of the cyclophilin-A/cyclosporin-A interaction: A direct comparison of parameters determined by surface plasmon resonance using Biacore T100 and isothermal titration calorimetry

scientific article published on 22 September 2006

Three-dimensional structure of the "long" neurotoxin from cobra venom

scientific article

Trypanosomatid phosphoglycerate mutases have multiple conformational and oligomeric states

scientific article published on 28 June 2014

Two structures of cyclophilin 40: folding and fidelity in the TPR domains

scientific article

UFSRAT: Ultra-fast Shape Recognition with Atom Types--the discovery of novel bioactive small molecular scaffolds for FKBP12 and 11βHSD1

scientific article

X-ray structure of a cyclophilin B/cyclosporin complex: comparison with cyclophilin A and delineation of its calcineurin-binding domain

scientific article

X-ray structure of a decameric cyclophilin-cyclosporin crystal complex

scientific article published in Nature

X-ray structure of a monomeric cyclophilin A-cyclosporin A crystal complex at 2.1 A resolution

scientific article

X-ray structures and analysis of 11 cyclosporin derivatives complexed with cyclophilin A

scientific article

X-ray structures of small ligand-FKBP complexes provide an estimate for hydrophobic interaction energies

scientific article

`In crystallo' substrate binding triggers major domain movements and reveals magnesium as a co-activator of Trypanosoma brucei pyruvate kinase

scientific article

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