7QWC
 
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6HJJ
 | | Crystal structure of Aurora-A L210C catalytic domain in complex with ASDO6 ligand | | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, ACETATE ION, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2018-09-04 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases.
ACS Chem. Biol., 13, 2018
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6D48
 | | Cell Surface Receptor | | Descriptor: | Myeloid cell surface antigen CD33 | | Authors: | Hermans, S.J, Miles, L.A, Parker, M.W. | | Deposit date: | 2018-04-17 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.776 Å) | | Cite: | Small Molecule Binding to Alzheimer Risk Factor CD33 Promotes A beta Phagocytosis.
Iscience, 19, 2019
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7LND
 | | X-ray radiation damage series on Thaumatin at 277K, multi-conformer model, dataset 4 (merged) | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin I | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-02-06 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals.
Acta Crystallogr D Struct Biol, 78, 2022
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8S0W
 | | High pH (8.0) as-isolated MSOX movie series dataset 1 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [0.35 MGy] | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-14 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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6QR7
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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6HGT
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8AX3
 | | Structure of recombinant human beta-glucocerebrosidase in complex with L-carbaxylosyl fluoride | | Descriptor: | (1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2022-08-30 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases
To be published
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5ETQ
 | | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.96 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-18 | | Release date: | 2016-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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6ZGQ
 | | AceL NrdHF class 3 split intein GSH linked splice inactive variant - C124A, N146A | | Descriptor: | AceL NrdHF-1-1 Intein, IODIDE ION | | Authors: | Hoffmann, S, Mootz, H.D, Kuemmel, D, Singh, R. | | Deposit date: | 2020-06-19 | | Release date: | 2020-09-16 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biochemical and Structural Characterization of an Unusual and Naturally Split Class 3 Intein.
Chembiochem, 22, 2021
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8RYJ
 | | High pH (8.0) nitrite-bound MSOX movie series dataset 3 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [2.07 MGy] | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-08 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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8S68
 | | Low pH (5.5) as-isolated MSOX movie series dataset 20 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [11.4 MGy] | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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6HHO
 | | Crystal structure of RIP1 kinase in complex with GSK547 | | Descriptor: | 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Thorpe, J.H, Harris, P.A. | | Deposit date: | 2018-08-28 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | RIP1 Kinase Drives Macrophage-Mediated Adaptive Immune Tolerance in Pancreatic Cancer.
Cancer Cell, 34, 2018
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6D41
 | | Bacteriodes uniformis beta-glucuronidase 1 bound to D-glucaro-1,5-lactone | | Descriptor: | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-oxane-2-carboxylic acid, Beta-galactosidase/beta-glucuronidase, CHLORIDE ION, ... | | Authors: | Walton, W.G, Pellock, S.J, Redinbo, M.R. | | Deposit date: | 2018-04-17 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Three structurally and functionally distinct beta-glucuronidases from the human gut microbeBacteroides uniformis.
J. Biol. Chem., 293, 2018
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7LPU
 | | X-ray radiation damage series on Proteinase K at 277K, multi-conformer model, dataset 1 | | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-02-12 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals.
Acta Crystallogr D Struct Biol, 78, 2022
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5W0A
 | | Crystal structure of Trichoderma harzianum endoglucanase I | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glucanase, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Godoy, A.S, Pellegrini, V.O.A, Sonoda, M.T, Kadowaki, M.A, Nascimento, A.S, Polikarpov, I. | | Deposit date: | 2017-05-30 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.898 Å) | | Cite: | Structure and dynamics of Trichoderma harzianum Cel7B suggest molecular architecture adaptations required for a wide spectrum of activities on plant cell wall polysaccharides.
Biochim Biophys Acta Gen Subj, 1863, 2019
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6ZDC
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with nickel | | Descriptor: | Glycoprotein endo-alpha-1,2-mannosidase, NICKEL (II) ION | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.251 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7QSE
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6G5F
 | | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 1 | | Descriptor: | Botulinum neurotoxin type B, GLYCEROL, MALONATE ION, ... | | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | | Deposit date: | 2018-03-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models.
Sci Adv, 5, 2019
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6D4V
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422) | | Descriptor: | 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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7LR5
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6ZGY
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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5ETP
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.05 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one, CALCIUM ION, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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7QTF
 | | Crystal Structure of the Fe(II)/alpha-ketoglutarate dependent dioxygenase PlaO1 in complex with sodium succinate | | Descriptor: | ACETATE ION, MALONATE ION, PlaO1, ... | | Authors: | Lukat, P, Daum, M, Bechthold, A, Einsle, O. | | Deposit date: | 2022-01-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural investigations on the Fe(II)/alpha-ketoglutarate dependent dioxygense PlaO1 from Streptomyces sp. Tu6071
Thesis, 2011
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6QRY
 | | X-ray radiation dose series on xylose isomerase - merged data | | Descriptor: | 1,2-ETHANEDIOL, ISOPROPYL ALCOHOL, MAGNESIUM ION, ... | | Authors: | Taberman, H, Bury, C.S, van der Woerd, M.J, Snell, E.H, Garman, E.F. | | Deposit date: | 2019-02-19 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structural knowledge or X-ray damage? A case study on xylose isomerase illustrating both.
J.Synchrotron Radiat., 26, 2019
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