Author results

5N21
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5VFD
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DIAZABICYCLOOCTENONE ETX2514 BOUND TO CLASS D BETA LACTAMASE OXA-24 FROM A. BAUMANNII
Descriptor:Beta-lactamase, SULFATE ION, (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, ...
Authors:Olivier, N.B., Lahiri, S.
Deposit date:2017-04-07
Release date:2017-06-07
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii.
Nat Microbiol, 2, 2017
6EW6
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH ANILINOPYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-11-03
Release date:2018-10-24
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
6EW7
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH ANILINOPYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-11-03
Release date:2018-10-24
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
6EW8
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH ANILINOPYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, anilinopyrimidine ligand
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-11-03
Release date:2018-10-24
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
3TWD
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GLMUC1 IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR
Descriptor:Bifunctional protein glmU, SULFATE ION, 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
Authors:Lahiri, S., Otterbein, L.
Deposit date:2011-09-21
Release date:2011-10-19
Last modified:2011-12-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:In Vitro Validation of Acetyltransferase Activity of GlmU as an Antibacterial Target in Haemophilus influenzae.
J.Biol.Chem., 286, 2011
3UQ8
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STRUCTURE OF ADENYLATION DOMAIN OF HAEMOPHILUS INFLUENZAE DNA LIGASES BOUND TO NAD+ IN ADENYLATED STATE.
Descriptor:DNA ligase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ADENOSINE MONOPHOSPHATE
Authors:Lahiri, S.D.
Deposit date:2011-11-19
Release date:2012-01-25
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure Guided Understanding of NAD(+) Recognition in Bacterial DNA Ligases.
Acs Chem.Biol., 7, 2012
4J3D
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PSEUDOMONAS AERUGINOSA LPXC IN COMPLEX WITH A HYDROXAMATE INHIBITOR
Descriptor:UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide
Authors:Lahiri, S.
Deposit date:2013-02-05
Release date:2013-04-03
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the UDP pocket of LpxC through amino acid analogs.
Bioorg.Med.Chem.Lett., 23, 2013
4LH7
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CRYSTAL STRUCTURE OF A LIGA INHIBITOR
Descriptor:DNA ligase, 4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, ...
Authors:Boriack-Sjodin, P.A., Prince, D.B.
Deposit date:2013-06-30
Release date:2013-12-25
Last modified:2014-01-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations.
Bioorg.Med.Chem.Lett., 24, 2014
4NAH
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INHIBITORS OF 4-PHOSPHOPANTHETHEINE ADENYLYLTRANSFERASE (PPAT)
Descriptor:Phosphopantetheine adenylyltransferase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid
Authors:Lahiri, S.D.
Deposit date:2013-10-22
Release date:2014-03-12
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of inhibitors of 4'-phosphopantetheine adenylyltransferase (PPAT) to validate PPAT as a target for antibacterial therapy.
Antimicrob.Agents Chemother., 57, 2013
4NAT
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INHIBITORS OF 4-PHOSPHOPANTHETHEINE ADENYLYLTRANSFERASE
Descriptor:Phosphopantetheine adenylyltransferase, (1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Lahiri, S.D.
Deposit date:2013-10-22
Release date:2014-03-12
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy.
Antimicrob.Agents Chemother., 57, 2013
4NAU
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S. AUREUS COAD WITH INHIBITOR
Descriptor:Phosphopantetheine adenylyltransferase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide
Authors:Lahiri, S.D.
Deposit date:2013-10-22
Release date:2014-03-12
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy.
Antimicrob.Agents Chemother., 57, 2013
4NQJ
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STRUCTURE OF COILED-COIL DOMAIN
Descriptor:E3 ubiquitin-protein ligase TRIM69, DODECYL-BETA-D-MALTOSIDE
Authors:Yang, M., Li, Y.
Deposit date:2013-11-25
Release date:2014-05-21
Method:X-RAY DIFFRACTION (2.152 Å)
Cite:Structural insights into the TRIM family of ubiquitin E3 ligases
Cell Res., 2014
4OZE
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A.AOLICUS LPXC IN COMPLEX WITH NATIVE PRODUCT
Descriptor:UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, CHLORIDE ION, ...
Authors:Olivier, N.B.
Deposit date:2014-02-15
Release date:2014-08-13
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Mechanistic insight from the crystal structure of A.aolicus LpxC in the presence of product
To Be Published
4P71
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APO PHERS FROM P. AEURIGINOSA
Descriptor:Phenylalanine--tRNA ligase beta subunit, Phenylalanine--tRNA ligase alpha subunit
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4P72
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PHERS IN COMPLEX WITH COMPOUND 2A
Descriptor:Phenylalanine--tRNA ligase beta subunit, Phenylalanine--tRNA ligase alpha subunit, 2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4P73
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PHERS IN COMPLEX WITH COMPOUND 1A
Descriptor:Phenylalanine--tRNA ligase beta subunit, Phenylalanine--tRNA ligase alpha subunit, 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4P74
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PHERS IN COMPLEX WITH COMPOUND 3A
Descriptor:Phenylalanine--tRNA ligase beta subunit, Phenylalanine--tRNA ligase alpha subunit, N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4P75
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PHERS IN COMPLEX WITH COMPOUND 4A
Descriptor:Phenylalanine--tRNA ligase beta subunit, Phenylalanine--tRNA ligase alpha subunit, 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2015-09-30
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4WEJ
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CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PBP3 WITH A R4 SUBSTITUTED ALLYL MONOCARBAM
Descriptor:Penicillin-binding protein 3, (3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Authors:Ferguson, A.D.
Deposit date:2014-09-10
Release date:2015-04-22
Last modified:2015-06-10
Method:X-RAY DIFFRACTION (2.045 Å)
Cite:SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
4WEK
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CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PBP3 WITH A R4 SUBSTITUTED VINYL MONOCARBAM
Descriptor:Penicillin-binding protein 3, (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Authors:Ferguson, A.D.
Deposit date:2014-09-10
Release date:2015-04-22
Last modified:2015-06-10
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
4WEL
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CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PBP3 WITH SMC-3176
Descriptor:Penicillin-binding protein 3, (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Authors:Ferguson, A.D.
Deposit date:2014-09-10
Release date:2015-04-22
Last modified:2015-06-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
5GPN
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ARCHITECTURE OF MAMMALIAN RESPIRASOME
Descriptor:Cytochrome b-c1 complex subunit 1, mitochondrial, Cytochrome b-c1 complex subunit 2, ...
Authors:Gu, J., Wu, M., Guo, R., Yang, M.
Deposit date:2016-08-03
Release date:2017-04-05
Last modified:2017-04-12
Method:ELECTRON MICROSCOPY (5.4 Å)
Cite:The architecture of the mammalian respirasome.
Nature, 537, 2016