9FQ9
 
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21110 (compound 29b in publication) | | Descriptor: | (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate, BROMIDE ION, Non-structural protein 11 | | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | Deposit date: | 2024-06-19 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 67, 2024
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9FQA
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21101 (compound 30b in publication) | | Descriptor: | (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate, BROMIDE ION, MAGNESIUM ION, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | Deposit date: | 2024-06-14 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 67, 2024
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6NIU
 | | Crystal structure of a human anti-ZIKV-DENV neutralizing antibody MZ4 in complex with ZIKV E glycoprotein | | Descriptor: | Envelope protein E, Human MZ4 Fab heavy chain, Human MZ4 Fab light chain | | Authors: | Sankhala, R.S, Dussupt, V, Donofrio, G, Choe, M, Modjarrad, K, Michael, N.L, Krebs, S.J, Joyce, M.G. | | Deposit date: | 2018-12-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (4.303 Å) | | Cite: | Potent Zika and dengue cross-neutralizing antibodies induced by Zika vaccination in a dengue-experienced donor.
Nat. Med., 26, 2020
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6MT1
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6MTY
 | | Crystal structure of a human anti-ZIKV-DENV neutralizing antibody MZ4 isolated following ZPIV vaccination | | Descriptor: | MZ4 Heavy Chain, MZ4 Light Chain | | Authors: | Sankhala, R.S, Dussupt, V, Donofrio, G, Choe, M, Modjarrad, K, Michael, N.L, Krebs, S.J, Joyce, M.G. | | Deposit date: | 2018-10-22 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.951 Å) | | Cite: | Potent Zika and dengue cross-neutralizing antibodies induced by Zika vaccination in a dengue-experienced donor.
Nat Med, 26, 2020
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7Z9L
 | | Phen-DC3 intercalation causes hybrid-to-antiparallel transformation of human telomeric DNA G-quadruplex | | Descriptor: | DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide | | Authors: | Ghosh, A, Trajkovski, M, Teulade-Fichou, M.P, Gabelica, V, Plavec, J. | | Deposit date: | 2022-03-21 | | Release date: | 2022-08-31 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Phen-DC 3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation.
Angew.Chem.Int.Ed.Engl., 61, 2022
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6MT2
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6MTX
 | | Crystal structure of a human anti-ZIKV-DENV neutralizing antibody MZ1 isolated following ZPIV vaccination | | Descriptor: | GLYCEROL, MZ1 Heavy Chain, MZ1 Light Chain | | Authors: | Sankhala, R.S, Dussupt, V, Donofrio, G, Choe, M, Modjarrad, K, Michael, N.L, Krebs, S.J, Joyce, M.G. | | Deposit date: | 2018-10-22 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Potent Zika and dengue cross-neutralizing antibodies induced by Zika vaccination in a dengue-experienced donor.
Nat Med, 26, 2020
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6NIP
 | | Crystal structure of a human anti-ZIKV-DENV neutralizing antibody MZ1 in complex with ZIKV E glycoprotein | | Descriptor: | Envelope protein E, MZ1 Heavy chain, MZ1 Light Chain | | Authors: | Sankhala, R.S, Dussupt, V, Donofrio, G, Choe, M, Modjarrad, K, Michael, N.L, Krebs, S.J, Joyce, M.G. | | Deposit date: | 2018-12-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (4.16 Å) | | Cite: | Potent Zika and dengue cross-neutralizing antibodies induced by Zika vaccination in a dengue-experienced donor.
Nat Med, 26, 2020
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6NIS
 | | Crystal structure of a human anti-ZIKV-DENV neutralizing antibody MZ24 isolated following ZPIV vaccination | | Descriptor: | CHLORIDE ION, GLYCEROL, MZ24 antibody heavy chain, ... | | Authors: | Sankhala, R.S, Dussupt, V, Donofrio, G, Choe, M, Modjarrad, K, Michael, N.L, Krebs, S.J, Joyce, M.G. | | Deposit date: | 2018-12-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | Potent Zika and dengue cross-neutralizing antibodies induced by Zika vaccination in a dengue-experienced donor.
Nat Med, 26, 2020
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7QPE
 | | Crystal structure of serine hydroxymethyltransferase, isoform 6 from Arabidopsis thaliana (SHM6) | | Descriptor: | NITRATE ION, Serine hydroxymethyltransferase 6 | | Authors: | Ruszkowski, M, Grzechowiak, M, Sekula, B. | | Deposit date: | 2022-01-04 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Arabidopsis thaliana serine hydroxymethyltransferases: functions, structures, and perspectives.
Plant Physiol Biochem., 187, 2022
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7QX8
 | | Crystal structure of serine hydroxymethyltransferase, isoform 7 from Arabidopsis thaliana (SHM7) | | Descriptor: | Serine hydroxymethyltransferase 7 | | Authors: | Ruszkowski, M, Grzechowiak, M, Sekula, B. | | Deposit date: | 2022-01-26 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Arabidopsis thaliana serine hydroxymethyltransferases: functions, structures, and perspectives.
Plant Physiol Biochem., 187, 2022
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6F5M
 | | Crystal structure of highly glycosylated human leukocyte elastase in complex with a thiazolidinedione inhibitor | | Descriptor: | 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate, ACETATE ION, Neutrophil elastase, ... | | Authors: | Hochscherf, J, Pietsch, M, Tieu, W, Kuan, K, Hautmann, S, Abell, A, Guetschow, M, Niefind, K. | | Deposit date: | 2017-12-01 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of highly glycosylated human leukocyte elastase in complex with an S2' site binding inhibitor.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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8COL
 | | Crystal structure of Rhizobium etli constitutive L-asparaginase ReAIV (orthorombic form R4oP-2) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Loch, J.I, Worsztynowicz, P, Sliwiak, J, Imioloczyk, B, Grzechowiak, M, Gilski, M, Jaskolski, M. | | Deposit date: | 2023-02-28 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rhizobium etli has two L-asparaginases with low sequence identity but similar structure and catalytic center.
Acta Crystallogr D Struct Biol, 79, 2023
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8CG7
 | | Structure of p53 cancer mutant Y220C with arylation at Cys182 and Cys277 | | Descriptor: | 1,2-ETHANEDIOL, 5-iodanyl-2-methylsulfonyl-pyrimidine, Cellular tumor antigen p53, ... | | Authors: | Balourdas, D.I, Pichon, M.M, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-02-03 | | Release date: | 2023-12-13 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structure-Reactivity Studies of 2-Sulfonylpyrimidines Allow Selective Protein Arylation.
Bioconjug.Chem., 34, 2023
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7A5V
 | | CryoEM structure of a human gamma-aminobutyric acid receptor, the GABA(A)R-beta3 homopentamer, in complex with histamine and megabody Mb25 in lipid nanodisc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Nakane, T, Kotecha, A, Sente, A, Yamashita, K, McMullan, G, Masiulis, S, Brown, P.M.G.E, Grigoras, I.T, Malinauskaite, L, Malinauskas, T, Miehling, J, Yu, L, Karia, D, Pechnikova, E.V, de Jong, E, Keizer, J, Bischoff, M, McCormack, J, Tiemeijer, P, Hardwick, S.W, Chirgadze, D.Y, Murshudov, G, Aricescu, A.R, Scheres, S.H.W. | | Deposit date: | 2020-08-22 | | Release date: | 2020-11-18 | | Last modified: | 2020-11-25 | | Method: | ELECTRON MICROSCOPY (1.7 Å) | | Cite: | Single-particle cryo-EM at atomic resolution.
Nature, 587, 2020
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6Y8O
 | | Mycobacterium smegmatis GyrB 22kDa ATPase sub-domain in complex with novobiocin | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DNA gyrase subunit B, ... | | Authors: | Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A. | | Deposit date: | 2020-03-05 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
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8B4T
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8B5F
 | | Human cathepsin B in complex with the carbamate inhibitor 31 | | Descriptor: | (2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid, 1,2-ETHANEDIOL, Cathepsin B | | Authors: | Rubesova, P, Guetschow, M, Mares, M. | | Deposit date: | 2022-09-22 | | Release date: | 2023-10-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Human cathepsin B in complex with the carbamate inhibitor 31
To Be Published
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6Y8N
 | | Mycobacterium thermoresistibile GyrB21 in complex with Redx03863 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, ... | | Authors: | Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A. | | Deposit date: | 2020-03-05 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
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6YEH
 | | Arabidopsis thaliana glutamate dehydrogenase isoform 1 in apo form | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Glutamate dehydrogenase 1, POTASSIUM ION | | Authors: | Ruszkowski, M, Grzechowiak, M, Jaskolski, M. | | Deposit date: | 2020-03-24 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural Studies of Glutamate Dehydrogenase (Isoform 1) FromArabidopsis thaliana, an Important Enzyme at the Branch-Point Between Carbon and Nitrogen Metabolism.
Front Plant Sci, 11, 2020
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6YI7
 | | Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor | | Descriptor: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M. | | Deposit date: | 2020-04-01 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
Acs Infect Dis., 7, 2021
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6QJ4
 | | Crystal structure of the C. thermophilum condensin Ycs4-Brn1 subcomplex bound to the Smc4 ATPase head in complex with the C-terminal domain of Brn1 | | Descriptor: | Brn1, Condensin complex subunit 1,Condensin complex subunit 1,Condensin complex subunit 1, Condensin complex subunit 2, ... | | Authors: | Hassler, M, Haering, C.H, Kschonsak, M. | | Deposit date: | 2019-01-22 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (5.8 Å) | | Cite: | Structural Basis of an Asymmetric Condensin ATPase Cycle.
Mol.Cell, 74, 2019
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8CLZ
 | | Crystal structure of Rhizobium etli constitutive L-asparaginase ReAIV (monoclinic form R4mC-2) | | Descriptor: | CHLORIDE ION, Putative L-asparaginase II protein, ZINC ION | | Authors: | Loch, J.I, Worsztynowicz, P, Sliwiak, J, Imiolczyk, B, Grzechowiak, M, Gilski, M, Jaskolski, M. | | Deposit date: | 2023-02-17 | | Release date: | 2023-08-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Rhizobium etli has two L-asparaginases with low sequence identity but similar structure and catalytic center.
Acta Crystallogr D Struct Biol, 79, 2023
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8CLY
 | | Crystal structure of Rhizobium etli constitutive L-asparaginase ReAIV (tetragonal form R4tP) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Putative L-asparaginase II protein, ... | | Authors: | Loch, J.I, Worsztynowicz, P, Sliwiak, J, Imiolczyk, B, Grzechowiak, M, Gilski, M, Jaskolski, M. | | Deposit date: | 2023-02-17 | | Release date: | 2023-08-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Rhizobium etli has two L-asparaginases with low sequence identity but similar structure and catalytic center.
Acta Crystallogr D Struct Biol, 79, 2023
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