Author results

3ZJT
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TERNARY COMPLEX OF E.COLI LEUCYL-TRNA SYNTHETASE, TRNA(LEU)574 AND THE BENZOXABOROLE AN3017 IN THE EDITING CONFORMATION
Descriptor:LEUCYL-TRNA SYNTHETASE, TRNALEU5 UAA ISOACCEPTOR, MAGNESIUM ION
Authors:Cusack, S., Palencia, A., Crepin, T., Hernandez, V., Akama, T., Baker, S.J., Bu, W., Feng, L., Freund, Y.R., Liu, L., Meewan, M., Mohan, M., Mao, W., Rock, F.L., Sexton, H., Sheoran, A., Zhang, Y., Zhang, Y., Zhou, Y., Nieman, J.A., Anugula, M.R., Keramane, E.M., Savariraj, K., Reddy, D.S., Sharma, R., Subedi, R., Singh, R., OLeary, A., Simon, N.L., DeMarsh, P.L., Mushtaq, S., Warner, M., Livermore, D.M., Alley, M.R.K., Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
3ZJU
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TERNARY COMPLEX OF E .COLI LEUCYL-TRNA SYNTHETASE, TRNA(LEU) AND THE BENZOXABOROLE AN3016 IN THE EDITING CONFORMATION
Descriptor:LEUCYL-TRNA SYNTHETASE, TRNALEU5 UAA ISOACCEPTOR, MAGNESIUM ION
Authors:Cusack, S., Palencia, A., Crepin, T., Hernandez, V., Akama, T., Baker, S.J., Bu, W., Feng, L., Freund, Y.R., Liu, L., Meewan, M., Mohan, M., Mao, W., Rock, F.L., Sexton, H., Sheoran, A., Zhang, Y., Zhang, Y., Zhou, Y., Nieman, J.A., Anugula, M.R., Keramane, E.M., Savariraj, K., Reddy, D.S., Sharma, R., Subedi, R., Singh, R., OLeary, A., Simon, N.L., DeMarsh, P.L., Mushtaq, S., Warner, M., Livermore, D.M., Alley, M.R.K., Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
3ZJV
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TERNARY COMPLEX OF E .COLI LEUCYL-TRNA SYNTHETASE, TRNA(LEU) AND THE BENZOXABOROLE AN3213 IN THE EDITING CONFORMATION
Descriptor:LEUCINE--TRNA LIGASE, TRNALEU5 UAA ISOACCEPTOR
Authors:Cusack, S., Palencia, A., Crepin, T., Hernandez, V., Akama, T., Baker, S.J., Bu, W., Feng, L., Freund, Y.R., Liu, L., Meewan, M., Mohan, M., Mao, W., Rock, F.L., Sexton, H., Sheoran, A., Zhang, Y., Zhang, Y., Zhou, Y., Nieman, J.A., Anugula, M.R., Keramane, E.M., Savariraj, K., Reddy, D.S., Sharma, R., Subedi, R., Singh, R., OLeary, A., Simon, N.L., DeMarsh, P.L., Mushtaq, S., Warner, M., Livermore, D.M., Alley, M.R.K., Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
1JPY
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CRYSTAL STRUCTURE OF IL-17F
Descriptor:interleukin 17F, 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Hymowitz, S.G., Filvaroff, E.H., Yin, J., Lee, J., Cai, L., Risser, P., Maruoka, M., Mao, W., Foster, J., Kelley, R., Pan, G., Gurney, A.L., de Vos, A.M., Starovasnik, M.A.
Deposit date:2001-08-03
Release date:2001-09-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:IL-17s adopt a cystine knot fold: structure and activity of a novel cytokine, IL-17F, and implications for receptor binding.
EMBO J., 20, 2001
2PZY
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STRUCTURE OF MK2 COMPLEXED WITH COMPOUND 76
Descriptor:MAP kinase-activated protein kinase 2, (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE, STAUROSPORINE
Authors:White, A., Wu, J.P., Wang, J., Abeywardane, A., Andersen, D., Emmanuel, M., Gautschi, E., Goldberg, D.R., Kashem, M.A., Lukas, S., Mao, W., Martin, L., Morwick, T., Moss, N., Pargellis, C., Patel, U.R., Patnaude, L., Peet, G.W., Skow, D., Snow, R.J., Ward, Y., Werneburg, B.
Deposit date:2007-05-18
Release date:2007-07-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The discovery of carboline analogs as potent MAPKAP-K2 inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
2V0C
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LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE IN THE SYNTHETIC SITE AND AN ADDUCT OF AMP WITH 5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE (AN2690) IN THE EDITING SITE
Descriptor:AMINOACYL-TRNA SYNTHETASE, LEUCINE, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE, ...
Authors:Rock, F., Mao, W., Yaremchuk, A., Tukalo, M., Crepin, T., Zhou, H., Zhang, Y., Hernandez, V., Akama, T., Baker, S., Plattner, J., Shapiro, L., Martinis, S.A., Benkovic, S.J., Cusack, S., Alley, M.R.K.
Deposit date:2007-05-14
Release date:2007-07-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site.
Science, 316, 2007
2V0G
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LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A TRNA(LEU) TRANSCRIPT WITH 5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1- BENZOXABOROLE (AN2690) FORMING AN ADDUCT TO THE RIBOSE OF ADENOSINE- 76 IN THE ENZYME EDITING SITE.
Descriptor:AMINOACYL-TRNA SYNTHETASE, TRNALEU, LEUCINE, ...
Authors:Rock, F., Mao, W., Yaremchuk, A., Tukalo, M., Crepin, T., Zhou, H., Zhang, Y., Hernandez, V., Akama, T., Baker, S., Plattner, J., Shapiro, L., Martinis, S.A., Benkovic, S.J., Cusack, S., Alley, M.R.K.
Deposit date:2007-05-14
Release date:2007-07-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site.
Science, 316, 2007
2WFD
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STRUCTURE OF THE HUMAN CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAIN
Descriptor:LEUCYL-TRNA SYNTHETASE, CYTOPLASMIC
Authors:Seiradake, E., Mao, W., Hernandez, V., Baker, S.J., Plattner, J.J., Alley, M.R.K., Cusack, S.
Deposit date:2009-04-03
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
2WFE
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STRUCTURE OF THE CANDIDA ALBICANS CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAIN
Descriptor:CYTOSOLIC LEUCYL-TRNA SYNTHETASE
Authors:Seiradake, E., Mao, W., Hernandez, V., Baker, S.J., Plattner, J.J., Alley, M.R.K., Cusack, S.
Deposit date:2009-04-04
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
2WFG
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STRUCTURE OF THE CANDIDA ALBICANS CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAIN BOUND TO A BENZOXABOROLE-AMP ADDUCT
Descriptor:CYTOSOLIC LEUCYL-TRNA SYNTHETASE, [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
Authors:Seiradake, E., Mao, W., Hernandez, V., Baker, S.J., Plattner, J.J., Alley, M.R.K., Cusack, S.
Deposit date:2009-04-05
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
5K4L
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CRYSTAL STRUCTURE OF KDM5A IN COMPLEX WITH A NAPHTHYRIDONE INHIBITOR
Descriptor:Lysine-specific demethylase 5A, Unknown Peptide, NICKEL (II) ION, ...
Authors:Kiefer, J.R., Vinogradova, M.V.
Deposit date:2016-05-20
Release date:2016-08-10
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (3.179 Å)
Cite:Design and evaluation of 1,7-naphthyridones as novel KDM5 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5VRL
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CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
Authors:Abendroth, J., Edwards, T.E., Lorimer, D.
Deposit date:2017-05-11
Release date:2018-05-16
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
5VRM
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CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:Abendroth, J., Edwards, T.E., Lorimer, D.
Deposit date:2017-05-11
Release date:2018-05-16
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
5VRN
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CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:Abendroth, J., Edwards, T.E., Lorimer, D.
Deposit date:2017-05-11
Release date:2018-05-16
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
3F2A
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CRYSTAL STRUCTURE OF HUMAN PIM-1 IN COMPLEX WITH DAPPA
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1, (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, MAGNESIUM ION
Authors:Qian, K.
Deposit date:2008-10-29
Release date:2009-03-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode.
J.Med.Chem., 52, 2009
5KR7
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KDM4C BOUND TO PYRAZOLO-PYRIMIDINE SCAFFOLD
Descriptor:Lysine-specific demethylase 4C, FE (II) ION, ZINC ION, ...
Authors:Bellon, S.F., Poy, F., Setser, J.W.
Deposit date:2016-07-07
Release date:2016-08-17
Last modified:2016-08-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of potent, selective KDM5 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5V9P
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CRYSTAL STRUCTURE OF PYRROLIDINE AMIDE INHIBITOR [(3S)-3-(4-BROMO-1H-PYRAZOL-1-YL)PYRROLIDIN-1-YL][3-(PROPAN-2-YL)-1H-PYRAZOL-5-YL]METHANONE (COMPOUND 35) IN COMPLEX WITH KDM5A
Descriptor:Lysine-specific demethylase 5A, NICKEL (II) ION, ZINC ION, ...
Authors:Kiefer, J.R., Liang, J., Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5V9T
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CRYSTAL STRUCTURE OF SELECTIVE PYRROLIDINE AMIDE KDM5A INHIBITOR N-{(3R)-1-[3-(PROPAN-2-YL)-1H-PYRAZOLE-5-CARBONYL]PYRROLIDIN-3-YL}CYCLOPROPANECARBOXAMIDE (COMPOUND 48)
Descriptor:Lysine-specific demethylase 5A, NICKEL (II) ION, ZINC ION, ...
Authors:Kiefer, J.R., Liang, J., Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017