3RJM
 
 | | CASPASE2 IN COMPLEX WITH CHDI LIGAND 33c | | Descriptor: | Caspase-2, Peptide inhibitor (ACE)VDV(3PX)D-CHO | | Authors: | Abendroth, J, Lorimer, D, Stewart, L, Maillard, M, Kiselyov, A.S. | | Deposit date: | 2011-04-15 | | Release date: | 2011-09-21 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Exploiting differences in caspase-2 and -3 S(2) subsites for selectivity: Structure-based design, solid-phase synthesis and in vitro activity of novel substrate-based caspase-2 inhibitors.
Bioorg.Med.Chem., 19, 2011
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5W07
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | (~{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, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-30 | | Release date: | 2018-06-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA
To Be Published
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7RBX
 | | Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from Brucella melitensis biovar Abortus 2308 bound to itaconic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-methylidenebutanedioic acid, Isocitrase, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease, Edwards, T.E, Abendroth, J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2021-07-06 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Aconitate decarboxylase 1 participates in the control of pulmonary Brucella infection in mice.
Plos Pathog., 17, 2021
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8DOF
 | | Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044 | | Descriptor: | (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Horanyi, P.S, Wang, Y, Todd, M.H, Abendroth, J, Edwards, T, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-07-13 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044
To Be Published
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1K1D
 | | Crystal structure of D-hydantoinase | | Descriptor: | D-hydantoinase, ZINC ION | | Authors: | Cheon, Y.H, Kim, H.S, Han, K.H, Abendroth, J, Niefind, K, Schomburg, D, Wang, J, Kim, Y. | | Deposit date: | 2001-09-25 | | Release date: | 2002-08-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Crystal structure of D-hydantoinase from Bacillus stearothermophilus: insight into the stereochemistry of enantioselectivity.
Biochemistry, 41, 2002
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5W8I
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 23 and Zinc | | Descriptor: | 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, CITRIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Lukacs, C.M, Abendroth, J. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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4TMD
 | | X-ray structure of Putative uncharacterized protein (Rv0999 ortholog) from Mycobacterium smegmatis | | Descriptor: | IODIDE ION, Uncharacterized protein | | Authors: | Horanyi, P.S, Dranow, D.M, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2014-06-01 | | Release date: | 2014-07-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of Putative uncharacterized protein (Rv0999 ortholog) from Mycobacterium smegmatis
To Be Published
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8UOL
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8UOH
 | | Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor #10 | | Descriptor: | (6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, 1,2-ETHANEDIOL, MAP/microtubule affinity-regulating kinase 3, ... | | Authors: | Delker, S.L, Abendroth, J. | | Deposit date: | 2023-10-19 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor #10
To Be Published
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8UOK
 | | Crystal structure of human NUAK1-MARK3 (7 mutations) kinase domain chimera bound with small molecule inhibitor #31 | | Descriptor: | (6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, 1,2-ETHANEDIOL, MAP/microtubule affinity-regulating kinase 3 | | Authors: | Delker, S.L, Abendroth, J, Fox III, D.D. | | Deposit date: | 2023-10-19 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of UCB9386 a Potent, Selective and Brain-Penetrant Nuak1 Inhibitor suitable for in vivo Pharmacological Studies
To Be Published
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4TWR
 | | Structure of UDP-glucose 4-epimerase from Brucella abortus | | Descriptor: | NAD binding site:NAD-dependent epimerase/dehydratase:UDP-glucose 4-epimerase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | | Authors: | Horanyi, P.S, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2014-07-01 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of UDP-glucose 4-epimerase from Brucella melitensis
To Be Published
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8UOI
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5IFU
 | | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with Glyburide | | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, CHLORIDE ION, ... | | Authors: | Dranow, D.M, Hewitt, S.N, Abendroth, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-26 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
ACS Infect Dis, 3, 2017
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2QV8
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2RET
 | | The crystal structure of a binary complex of two pseudopilins: EpsI and EpsJ from the Type 2 Secretion System of Vibrio vulnificus | | Descriptor: | CHLORIDE ION, EpsJ, Pseudopilin EpsI, ... | | Authors: | Yanez, M.E, Korotkov, K.V, Abendroth, J, Hol, W.G.J. | | Deposit date: | 2007-09-27 | | Release date: | 2008-02-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | The crystal structure of a binary complex of two pseudopilins: EpsI and EpsJ from the type 2 secretion system of Vibrio vulnificus.
J.Mol.Biol., 375, 2008
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4XUX
 | | Structure of ampC bound to RPX-7009 at 1.75 A | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, Beta-lactamase, ... | | Authors: | Clifton, M.C, Abendroth, J. | | Deposit date: | 2015-01-26 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of a Cyclic Boronic Acid beta-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases.
J.Med.Chem., 58, 2015
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4XIN
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6U94
 | | Structure of RND efflux system, outer membrane lipoprotein, NodT family from Burkholderia mallei ATCC 23344 | | Descriptor: | GLYCEROL, RND efflux system, outer membrane lipoprotein, ... | | Authors: | Horanyi, P.S, Fox III, D, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2019-09-06 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of RND efflux system, outer membrane lipoprotein, NodT family from Burkholderia mallei ATCC 23344
To Be Published
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4DR8
 | | Crystal structure of a peptide deformylase from Synechococcus elongatus | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Lorimer, D, Abendroth, J, Craig, T, Burgin, A, Segall, A, Rohwer, F. | | Deposit date: | 2012-02-17 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure and function of a cyanophage-encoded peptide deformylase.
ISME J, 7, 2013
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4DR9
 | | Crystal structure of a peptide deformylase from synechococcus elongatus in complex with actinonin | | Descriptor: | ACTINONIN, BROMIDE ION, Peptide deformylase, ... | | Authors: | Lorimer, D, Abendroth, J, Craig, T, Burgin, A, Segall, A, Rohwler, F. | | Deposit date: | 2012-02-17 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and function of a cyanophage-encoded peptide deformylase.
ISME J, 7, 2013
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7UP6
 | | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | | Descriptor: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-08-31 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP4
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | | Descriptor: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP8
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7UP7
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) | | Descriptor: | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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4KMS
 | | Crystal structure of Acetoacetyl-CoA reductase from Rickettsia felis | | Descriptor: | Acetoacetyl-CoA reductase | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Abendroth, J, Lukacs, C, Edwards, T.E, Lorimer, D. | | Deposit date: | 2013-05-08 | | Release date: | 2013-05-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of acetoacetyl-CoA reductase from Rickettsia felis.
Acta Crystallogr.,Sect.F, 77, 2021
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