6AMY
 
 | | Crystal structure of a 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase from Acinetobacter baumannii | | Descriptor: | 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase | | Authors: | Seattle Structural Genomics Center for Infectious Disease, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2017-08-11 | | Release date: | 2017-09-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structure of a 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase from Acinetobacter baumannii
To Be Published
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6CAU
 | | UDP-N-acetylmuramate--alanine ligase from Acinetobacter baumannii AB5075-UW with AMPPNP | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, UDP-N-acetylmuramate--L-alanine ligase | | Authors: | Horanyi, P.S, Abendroth, J, Lorimer, D.D, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2018-01-31 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | UDP-N-acetylmuramate--alanine ligase from Acinetobacter baumannii AB5075-UW with AMPPNP
To be Published
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5B8I
 | | Crystal structure of Calcineurin A and Calcineurin B in complex with FKBP12 and FK506 from Coccidioides immitis RS | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Fox III, D, Dranow, D.M, Lorimer, D.D, Edwards, T.E. | | Deposit date: | 2015-05-03 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents.
Nat Commun, 10, 2019
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6VC8
 | | Crystal structure of wild-type KRAS4b(1-169) in complex with GMPPNP and Mg ion | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Tran, T.H, Davies, D.R, Edwards, T.E, Simanshu, D.K. | | Deposit date: | 2019-12-20 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5VRN
 | | 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$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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5VRM
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$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: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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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$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-30 | | Release date: | 2018-06-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA
To Be Published
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5VRL
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$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: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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3K1V
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3K0J
 | | Crystal structure of the E. coli ThiM riboswitch in complex with thiamine pyrophosphate and the U1A crystallization module | | Descriptor: | MAGNESIUM ION, RNA (87-MER), THIAMINE DIPHOSPHATE, ... | | Authors: | Kulshina, N, Edwards, T.E, Ferre-D'Amare, A.R. | | Deposit date: | 2009-09-24 | | Release date: | 2009-12-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Thermodynamic analysis of ligand binding and ligand binding-induced tertiary structure formation by the thiamine pyrophosphate riboswitch.
Rna, 16, 2010
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6O5D
 | | PYOCHELIN | | Descriptor: | GLYCEROL, Neutrophil gelatinase-associated lipocalin, SULFATE ION | | Authors: | Rupert, P.B, Strong, R.K, Clifton, M.C, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2019-03-01 | | Release date: | 2019-09-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Parsing the functional specificity of Siderocalin/Lipocalin 2/NGAL for siderophores and related small-molecule ligands.
J Struct Biol X, 2, 2019
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6OP0
 | | Asymmetric hTNF-alpha | | Descriptor: | (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, Tumor necrosis factor | | Authors: | Arakaki, T.L, Edwards, T.E, Fairman, J.W, Davies, D.R, Foley, A, Ceska, T. | | Deposit date: | 2019-04-23 | | Release date: | 2019-12-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer.
Nat Commun, 10, 2019
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6OOY
 | | Asymmetric hTNF-alpha | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Tumor necrosis factor, {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol | | Authors: | Arakaki, T.L, Edwards, T.E, Ceska, T. | | Deposit date: | 2019-04-23 | | Release date: | 2019-12-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer.
Nat Commun, 10, 2019
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6OOZ
 | | Asymmetric hTNF-alpha | | Descriptor: | (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, CHLORIDE ION, Tumor necrosis factor | | Authors: | Arakaki, T.L, Edwards, T.E, Fox III, D, Lecomte, F, Ceska, T. | | Deposit date: | 2019-04-23 | | Release date: | 2019-12-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer.
Nat Commun, 10, 2019
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7TI1
 | | Structure of AmpC bound to RPX-7063 at 2.0A | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Clifton, M.C, Abendroth, J, Edwards, T.E, Hecker, S.J. | | Deposit date: | 2022-01-12 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.
Bioorg.Med.Chem., 62, 2022
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4WMR
 | | STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A | | Descriptor: | 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, PYROPHOSPHATE 2-, ... | | Authors: | CLIFTON, M.C, EDWARDS, T.E. | | Deposit date: | 2014-10-09 | | Release date: | 2015-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1.
Plos One, 10, 2015
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7TI2
 | | Structure of KPC-2 bound to RPX-7063 at 1.75A | | Descriptor: | 1,2-ETHANEDIOL, Carbapenem-hydrolyzing beta-lactamase KPC, {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid | | Authors: | Clifton, M.C, Fairman, J.W, Edwards, T.E, Hecker, S.J. | | Deposit date: | 2022-01-12 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.
Bioorg.Med.Chem., 62, 2022
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7TI0
 | | Structure of CTX-M-15 bound to RPX-7063 at 1.5A | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Clifton, M.C, Abendroth, J, Hecker, S.J, Edwards, T.E. | | Deposit date: | 2022-01-12 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.
Bioorg.Med.Chem., 62, 2022
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4NW7
 | | PDE4 catalytic domain | | Descriptor: | (4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Fox III, D, Edwards, T.E. | | Deposit date: | 2013-12-05 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of triazines as selective PDE4B versus PDE4D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4MYQ
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3STH
 | | Crystal structure of glyceraldehyde-3-phosphate dehydrogenase from Toxoplasma gondii | | Descriptor: | 1,2-ETHANEDIOL, Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Staker, B.L, Edwards, T.E, Sankaran, B. | | Deposit date: | 2011-07-10 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Membrane skeletal association and post-translational allosteric regulation of Toxoplasma gondii GAPDH1.
Mol.Microbiol., 103, 2017
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5U29
 | | Crystal structure of Cryptococcus neoformans H99 Acetyl-CoA Synthetase in complex with Ac-AMS | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(acetylsulfamoyl)adenosine, Acetyl-coenzyme A synthetase, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Fox III, D, Edwards, T.E, Potts, K.T, Taylor, B.M. | | Deposit date: | 2016-11-30 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of Cryptococcus neoformans H99 Acetyl-CoA Synthetase in complex with Ac-AMS
To Be Published
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7KP7
 | | asymmetric mTNF-alpha hTNFR1 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Tumor necrosis factor, ... | | Authors: | Arakaki, T.L, Fox III, D, Edwards, T.E, Foley, A, Ceska, T. | | Deposit date: | 2020-11-10 | | Release date: | 2021-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF.
Nat Commun, 12, 2021
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7KP8
 | | asymmetric mTNF-alpha hTNFR1 complex | | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole, Tumor necrosis factor, Tumor necrosis factor receptor superfamily member 1A | | Authors: | Arakaki, T.L, Fox III, D, Edwards, T.E, Foley, A, Ceska, T. | | Deposit date: | 2020-11-10 | | Release date: | 2021-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF.
Nat Commun, 12, 2021
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7UP5
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | | Descriptor: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Edwards, T.E, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-04-03 | | 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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