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Deciphering the enzymatic target of a new family of antischistosomal agents bearing a quinazoline scaffold using complementary computational tools.

Sebastian-Perez V, García-Rubia A, Seif El-Din SH, Sabra AA, El-Lakkany NM, William S, Blundell TL, Maes L, Martinez A, Campillo NE, Botros SS, Gil C.

J Enzyme Inhib Med Chem. 2020 Dec;35(1):511-523. doi: 10.1080/14756366.2020.1712595.


A platform for target prediction of phenotypic screening hit molecules.

Homeyer N, van Deursen R, Ochoa-Montaño B, Heikamp K, Ray P, Zuccotto F, Blundell TL, Gilbert IH.

J Mol Graph Model. 2020 Mar;95:107485. doi: 10.1016/j.jmgm.2019.107485. Epub 2019 Oct 24.


Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate.

Mendes V, Acebrón-García-de-Eulate M, Verma N, Blaszczyk M, Dias MVB, Blundell TL.

mBio. 2019 Nov 26;10(6). pii: e02272-19. doi: 10.1128/mBio.02272-19.


Covalent inactivation of Mycobacterium thermoresistibile inosine-5'-monophosphate dehydrogenase (IMPDH).

Trapero A, Pacitto A, Chan DS, Abell C, Blundell TL, Ascher DB, Coyne AG.

Bioorg Med Chem Lett. 2020 Jan 15;30(2):126792. doi: 10.1016/j.bmcl.2019.126792. Epub 2019 Nov 9.


Structural biology of multicomponent assemblies in DNA double-strand-break repair through non-homologous end joining.

Chaplin AK, Blundell TL.

Curr Opin Struct Biol. 2019 Nov 13;61:9-16. doi: 10.1016/ [Epub ahead of print] Review.


Genome3D: integrating a collaborative data pipeline to expand the depth and breadth of consensus protein structure annotation.

Sillitoe I, Andreeva A, Blundell TL, Buchan DWA, Finn RD, Gough J, Jones D, Kelley LA, Paysan-Lafosse T, Lam SD, Murzin AG, Pandurangan AP, Salazar GA, Skwark MJ, Sternberg MJE, Velankar S, Orengo C.

Nucleic Acids Res. 2020 Jan 8;48(D1):D314-D319. doi: 10.1093/nar/gkz967.


Prediction of impacts of mutations on protein structure and interactions: SDM, a statistical approach, and mCSM, using machine learning.

Pandurangan AP, Blundell TL.

Protein Sci. 2020 Jan;29(1):247-257. doi: 10.1002/pro.3774. Epub 2019 Nov 25.


Mabellini: a genome-wide database for understanding the structural proteome and evaluating prospective antimicrobial targets of the emerging pathogen Mycobacterium abscessus.

Skwark MJ, Torres PHM, Copoiu L, Bannerman B, Floto RA, Blundell TL.

Database (Oxford). 2019 Jan 1;2019(1). pii: baz113. doi: 10.1093/database/baz113.


ProCarbDB: a database of carbohydrate-binding proteins.

Copoiu L, Torres PHM, Ascher DB, Blundell TL, Malhotra S.

Nucleic Acids Res. 2020 Jan 8;48(D1):D368-D375. doi: 10.1093/nar/gkz860.


SSEThread: Integrative threading of the DNA-PKcs sequence based on data from chemical cross-linking and hydrogen deuterium exchange.

Saltzberg DJ, Hepburn M, Pilla KB, Schriemer DC, Lees-Miller SP, Blundell TL, Sali A.

Prog Biophys Mol Biol. 2019 Oct;147:92-102. doi: 10.1016/j.pbiomolbio.2019.09.003. Epub 2019 Sep 27.


Structural insights into Escherichia coli phosphopantothenoylcysteine synthetase by native ion mobility-mass spectrometry.

Chan DS, Hess J, Shaw E, Spry C, Starley R, Dagostin C, Dias MVB, Kale R, Mendes V, Blundell TL, Coyne AG, Abell C.

Biochem J. 2019 Nov 15;476(21):3125-3139. doi: 10.1042/BCJ20190318.


Editorial overview: Theory and simulation: demystifying GPCRs - structure, function and drug design.

Ranganathan S, Blundell TL.

Curr Opin Struct Biol. 2019 Apr;55:vi-viii. doi: 10.1016/ No abstract available.


Understanding the impacts of missense mutations on structures and functions of human cancer-related genes: A preliminary computational analysis of the COSMIC Cancer Gene Census.

Malhotra S, Alsulami AF, Heiyun Y, Ochoa BM, Jubb H, Forbes S, Blundell TL.

PLoS One. 2019 Jul 19;14(7):e0219935. doi: 10.1371/journal.pone.0219935. eCollection 2019.


Identification and Characterization of Genetic Determinants of Isoniazid and Rifampicin Resistance in Mycobacterium tuberculosis in Southern India.

Munir A, Kumar N, Ramalingam SB, Tamilzhalagan S, Shanmugam SK, Palaniappan AN, Nair D, Priyadarshini P, Natarajan M, Tripathy S, Ranganathan UD, Peacock SJ, Parkhill J, Blundell TL, Malhotra S.

Sci Rep. 2019 Jul 16;9(1):10283. doi: 10.1038/s41598-019-46756-x.


Development of Inhibitors against Mycobacterium abscessus tRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.

Whitehouse AJ, Thomas SE, Brown KP, Fanourakis A, Chan DS, Libardo MDJ, Mendes V, Boshoff HIM, Floto RA, Abell C, Blundell TL, Coyne AG.

J Med Chem. 2019 Aug 8;62(15):7210-7232. doi: 10.1021/acs.jmedchem.9b00809. Epub 2019 Jul 19.


Multicomponent assemblies in DNA-double-strand break repair by NHEJ.

Hnízda A, Blundell TL.

Curr Opin Struct Biol. 2019 Apr;55:154-160. doi: 10.1016/ Epub 2019 May 21. Review.


Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.

Singh V, Pacitto A, Donini S, Ferraris DM, Boros S, Illyés E, Szokol B, Rizzi M, Blundell TL, Ascher DB, Pato J, Mizrahi V.

Eur J Med Chem. 2019 Jul 15;174:309-329. doi: 10.1016/j.ejmech.2019.04.027. Epub 2019 Apr 15.


Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping.

Thomas SE, Collins P, James RH, Mendes V, Charoensutthivarakul S, Radoux C, Abell C, Coyne AG, Floto RA, von Delft F, Blundell TL.

Philos Trans A Math Phys Eng Sci. 2019 Jun 17;377(2147):20180422. doi: 10.1098/rsta.2018.0422.


Understanding the structure and role of DNA-PK in NHEJ: How X-ray diffraction and cryo-EM contribute in complementary ways.

Wu Q, Liang S, Ochi T, Chirgadze DY, Huiskonen JT, Blundell TL.

Prog Biophys Mol Biol. 2019 Oct;147:26-32. doi: 10.1016/j.pbiomolbio.2019.03.007. Epub 2019 Apr 20.


The Molecular Organization of Human cGMP Specific Phosphodiesterase 6 (PDE6): Structural Implications of Somatic Mutations in Cancer and Retinitis Pigmentosa.

Maryam A, Vedithi SC, Khalid RR, Alsulami AF, Torres PHM, Siddiqi AR, Blundell TL.

Comput Struct Biotechnol J. 2019 Mar 6;17:378-389. doi: 10.1016/j.csbj.2019.03.004. eCollection 2019.



Noble D, Blundell TL, Kohl P.

Prog Biophys Mol Biol. 2019 Jan;141:1-2. doi: 10.1016/j.pbiomolbio.2019.02.002. No abstract available.


Mycobacterial genomics and structural bioinformatics: opportunities and challenges in drug discovery.

Waman VP, Vedithi SC, Thomas SE, Bannerman BP, Munir A, Skwark MJ, Malhotra S, Blundell TL.

Emerg Microbes Infect. 2019;8(1):109-118. doi: 10.1080/22221751.2018.1561158. Review.


The deubiquitylating enzyme UCHL3 regulates Ku80 retention at sites of DNA damage.

Nishi R, Wijnhoven PWG, Kimura Y, Matsui M, Konietzny R, Wu Q, Nakamura K, Blundell TL, Kessler BM.

Sci Rep. 2018 Dec 17;8(1):17891. doi: 10.1038/s41598-018-36235-0.


Progress in biophysics and molecular biology: A brief history of the journal.

Noble D, Blundell TL, Kohl P.

Prog Biophys Mol Biol. 2018 Dec;140:1-4. doi: 10.1016/j.pbiomolbio.2018.11.008. No abstract available.


Arginine-deprivation-induced oxidative damage sterilizes Mycobacterium tuberculosis.

Tiwari S, van Tonder AJ, Vilchèze C, Mendes V, Thomas SE, Malek A, Chen B, Chen M, Kim J, Blundell TL, Parkhill J, Weinrick B, Berney M, Jacobs WR Jr.

Proc Natl Acad Sci U S A. 2018 Sep 25;115(39):9779-9784. doi: 10.1073/pnas.1808874115. Epub 2018 Aug 24.


Identification of new allosteric sites and modulators of AChE through computational and experimental tools.

Roca C, Requena C, Sebastián-Pérez V, Malhotra S, Radoux C, Pérez C, Martinez A, Antonio Páez J, Blundell TL, Campillo NE.

J Enzyme Inhib Med Chem. 2018 Dec;33(1):1034-1047. doi: 10.1080/14756366.2018.1476502.


Publisher Correction: Structural Implications of Mutations Conferring Rifampin Resistance in Mycobacterium leprae.

Vedithi SC, Malhotra S, Das M, Daniel S, Kishore N, George A, Arumugam S, Rajan L, Ebenezer M, Ascher DB, Arnold E, Blundell TL.

Sci Rep. 2018 May 23;8(1):8250. doi: 10.1038/s41598-018-26451-z.


Dissection of DNA double-strand-break repair using novel single-molecule forceps.

Wang JL, Duboc C, Wu Q, Ochi T, Liang S, Tsutakawa SE, Lees-Miller SP, Nadal M, Tainer JA, Blundell TL, Strick TR.

Nat Struct Mol Biol. 2018 Jun;25(6):482-487. doi: 10.1038/s41594-018-0065-1. Epub 2018 May 21.


Structural Implications of Mutations Conferring Rifampin Resistance in Mycobacterium leprae.

Vedithi SC, Malhotra S, Das M, Daniel S, Kishore N, George A, Arumugam S, Rajan L, Ebenezer M, Ascher DB, Arnold E, Blundell TL.

Sci Rep. 2018 Mar 22;8(1):5016. doi: 10.1038/s41598-018-23423-1. Erratum in: Sci Rep. 2018 May 23;8(1):8250.


Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.

Trapero A, Pacitto A, Singh V, Sabbah M, Coyne AG, Mizrahi V, Blundell TL, Ascher DB, Abell C.

J Med Chem. 2018 Apr 12;61(7):2806-2822. doi: 10.1021/acs.jmedchem.7b01622. Epub 2018 Mar 23.


TIBLE: a web-based, freely accessible resource for small-molecule binding data for mycobacterial species.

Malhotra S, Mugumbate G, Blundell TL, Higueruelo AP.

Database (Oxford). 2017 Jan 1;2017. doi: 10.1093/database/bax041.


Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.

Mugumbate G, Mendes V, Blaszczyk M, Sabbah M, Papadatos G, Lelievre J, Ballell L, Barros D, Abell C, Blundell TL, Overington JP.

Front Pharmacol. 2017 Sep 26;8:681. doi: 10.3389/fphar.2017.00681. eCollection 2017.


Protein crystallography and drug discovery: recollections of knowledge exchange between academia and industry.

Blundell TL.

IUCrJ. 2017 Jun 29;4(Pt 4):308-321. doi: 10.1107/S2052252517009241. eCollection 2017 Jul 1. Review.


Decoding the similarities and differences among mycobacterial species.

Malhotra S, Vedithi SC, Blundell TL.

PLoS Negl Trop Dis. 2017 Aug 30;11(8):e0005883. doi: 10.1371/journal.pntd.0005883. eCollection 2017 Aug.


Correction for Arora et al., "Respiratory Flexibility in Response to Inhibition of Cytochrome c Oxidase in Mycobacterium tuberculosis".

Arora K, Ochoa-Montaño B, Tsang PS, Blundell TL, Dawes SS, Mizrahi V, Bayliss T, Mackenzie CJ, Cleghorn LAT, Ray PC, Wyatt PG, Uh E, Lee J, Barry CE 3rd, Boshoff HI.

Antimicrob Agents Chemother. 2017 Aug 24;61(9). pii: e01429-17. doi: 10.1128/AAC.01429-17. Print 2017 Sep. No abstract available.


DNA-PKcs, Allostery, and DNA Double-Strand Break Repair: Defining the Structure and Setting the Stage.

Chirgadze DY, Ascher DB, Blundell TL, Sibanda BL.

Methods Enzymol. 2017;592:145-157. doi: 10.1016/bs.mie.2017.04.001. Epub 2017 May 3.


Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.

Thomas SE, Mendes V, Kim SY, Malhotra S, Ochoa-Montaño B, Blaszczyk M, Blundell TL.

J Mol Biol. 2017 Aug 18;429(17):2677-2693. doi: 10.1016/j.jmb.2017.06.014. Epub 2017 Jun 23. Review.


SDM: a server for predicting effects of mutations on protein stability.

Pandurangan AP, Ochoa-Montaño B, Ascher DB, Blundell TL.

Nucleic Acids Res. 2017 Jul 3;45(W1):W229-W235. doi: 10.1093/nar/gkx439.


Fragment Screening against the EthR-DNA Interaction by Native Mass Spectrometry.

Chan DS, Mendes V, Thomas SE, McConnell BN, Matak-Vinković D, Coyne AG, Blundell TL, Abell C.

Angew Chem Int Ed Engl. 2017 Jun 19;56(26):7488-7491. doi: 10.1002/anie.201702888. Epub 2017 May 31.


XSuLT: a web server for structural annotation and representation of sequence-structure alignments.

Ochoa-Montaño B, Blundell TL.

Nucleic Acids Res. 2017 Jul 3;45(W1):W381-W387. doi: 10.1093/nar/gkx421.


Genomes, structural biology and drug discovery: combating the impacts of mutations in genetic disease and antibiotic resistance.

Pandurangan AP, Ascher DB, Thomas SE, Blundell TL.

Biochem Soc Trans. 2017 Apr 15;45(2):303-311. doi: 10.1042/BST20160422. Review.


Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.

Nikiforov PO, Blaszczyk M, Surade S, Boshoff HI, Sajid A, Delorme V, Deboosere N, Brodin P, Baulard AR, Barry CE 3rd, Blundell TL, Abell C.

ACS Chem Biol. 2017 May 19;12(5):1390-1396. doi: 10.1021/acschembio.7b00091. Epub 2017 Apr 5.


Structural insights into the EthR-DNA interaction using native mass spectrometry.

Shiu-Hin Chan D, Seetoh WG, McConnell BN, Matak-Vinković D, Thomas SE, Mendes V, Blaszczyk M, Coyne AG, Blundell TL, Abell C.

Chem Commun (Camb). 2017 Mar 23;53(25):3527-3530. doi: 10.1039/c7cc00804j.


DNA-PKcs structure suggests an allosteric mechanism modulating DNA double-strand break repair.

Sibanda BL, Chirgadze DY, Ascher DB, Blundell TL.

Science. 2017 Feb 3;355(6324):520-524. doi: 10.1126/science.aak9654. Epub 2017 Feb 2.


Structure-guided, target-based drug discovery - exploiting genome information from HIV to mycobacterial infections.

Malhotra S, Thomas SE, Ochoa Montano B, Blundell TL.

Postepy Biochem. 2016;62(3):262-272. Review.


Arpeggio: A Web Server for Calculating and Visualising Interatomic Interactions in Protein Structures.

Jubb HC, Higueruelo AP, Ochoa-Montaño B, Pitt WR, Ascher DB, Blundell TL.

J Mol Biol. 2017 Feb 3;429(3):365-371. doi: 10.1016/j.jmb.2016.12.004. Epub 2016 Dec 10.


Mutations at protein-protein interfaces: Small changes over big surfaces have large impacts on human health.

Jubb HC, Pandurangan AP, Turner MA, Ochoa-Montaño B, Blundell TL, Ascher DB.

Prog Biophys Mol Biol. 2017 Sep;128:3-13. doi: 10.1016/j.pbiomolbio.2016.10.002. Epub 2016 Nov 29. Review.


Targeting tuberculosis using structure-guided fragment-based drug design.

Mendes V, Blundell TL.

Drug Discov Today. 2017 Mar;22(3):546-554. doi: 10.1016/j.drudis.2016.10.003. Epub 2016 Oct 11. Review.


Different DNA End Configurations Dictate Which NHEJ Components Are Most Important for Joining Efficiency.

Chang HH, Watanabe G, Gerodimos CA, Ochi T, Blundell TL, Jackson SP, Lieber MR.

J Biol Chem. 2016 Nov 18;291(47):24377-24389. Epub 2016 Oct 4.


The Inosine Monophosphate Dehydrogenase, GuaB2, Is a Vulnerable New Bactericidal Drug Target for Tuberculosis.

Singh V, Donini S, Pacitto A, Sala C, Hartkoorn RC, Dhar N, Keri G, Ascher DB, Mondésert G, Vocat A, Lupien A, Sommer R, Vermet H, Lagrange S, Buechler J, Warner DF, McKinney JD, Pato J, Cole ST, Blundell TL, Rizzi M, Mizrahi V.

ACS Infect Dis. 2017 Jan 13;3(1):5-17. doi: 10.1021/acsinfecdis.6b00102. Epub 2016 Sep 8.

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