3UDB
 
 | | Crystal structure of SnRK2.6 | | Descriptor: | CHLORIDE ION, Serine/threonine-protein kinase SRK2E | | Authors: | Xie, T, Ren, R, Pang, Y, Yan, C. | | Deposit date: | 2011-10-27 | | Release date: | 2011-11-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.567 Å) | | Cite: | Molecular mechanism for the inhibition of a critical component in the Arabidopsis thaliana abscisic acid signal transduction pathways, SnRK2.6, by the protein phosphatase ABI1
to be published
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8PJ0
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Georgiou, C, Brenk, R, Espeland, L.O. | | Deposit date: | 2023-06-22 | | Release date: | 2024-02-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection.
Rsc Med Chem, 15, 2024
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8PM6
 | | Human bile salt export pump (BSEP) in complex with inhibitor GBM in nanodiscs | | Descriptor: | 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, Bile salt export pump, CHOLESTEROL | | Authors: | Liu, H, Irobalieva, R.N, Kowal, J, Ni, D, Nosol, K, Bang-Sorensen, R, Lancien, L, Stahlberg, H, Stieger, B, Locher, K.P. | | Deposit date: | 2023-06-28 | | Release date: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP.
Nat Commun, 14, 2023
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8PMJ
 | | Vanadate-trapped BSEP in nanodiscs | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Bile salt export pump, ... | | Authors: | Liu, H, Irobalieva, R.N, Kowal, J, Ni, D, Nosol, K, Bang-Sorensen, R, Lancien, L, Stahlberg, H, Stieger, B, Locher, K.P. | | Deposit date: | 2023-06-28 | | Release date: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (2.81 Å) | | Cite: | Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP.
Nat Commun, 14, 2023
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8PMD
 | | Nucleotide-bound BSEP in nanodiscs | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bile salt export pump, MAGNESIUM ION | | Authors: | Liu, H, Irobalieva, R.N, Kowal, J, Ni, D, Nosol, K, Bang-Sorensen, R, Lancien, L, Stahlberg, H, Stieger, B, Locher, K.P. | | Deposit date: | 2023-06-28 | | Release date: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP.
Nat Commun, 14, 2023
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6TS9
 | | Crystal structure of GES-5 carbapenemase | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Beta-lactamase, ... | | Authors: | Maso, L, Tondi, D, Klein, R, Montanari, M, Bellio, C, Celenza, G, Brenk, R, Cendron, L. | | Deposit date: | 2019-12-20 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting the Class A Carbapenemase GES-5 via Virtual Screening.
Biomolecules, 10, 2020
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4UWJ
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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4UWI
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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7PPS
 | | apo FabB from Pseudomonas aeruginosa with single point mutation C161A | | Descriptor: | 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 1, CHLORIDE ION, ... | | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V. | | Deposit date: | 2021-09-15 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics.
F1000Res, 10, 2021
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8QAA
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8QAE
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8PFZ
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with(S)-2-(1H-pyrazole-3-carboxamido)butanoic acid | | Descriptor: | (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, ... | | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | | Deposit date: | 2023-06-17 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Chemrxiv, 2023
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8PD1
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with N-isopropyl-1H-imidazole-4-carboxamide | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | | Deposit date: | 2023-06-11 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Chemrxiv, 2023
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7TRJ
 | | The eukaryotic translation initiation factor 2B from Homo sapiens with a H160D mutation in the beta subunit | | Descriptor: | Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, Translation initiation factor eIF-2B subunit delta, ... | | Authors: | Wang, L, Schoof, M, Lawrence, R, Boone, M, Frost, A, Walter, P. | | Deposit date: | 2022-01-29 | | Release date: | 2022-04-27 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | A point mutation in the nucleotide exchange factor eIF2B constitutively activates the integrated stress response by allosteric modulation.
Elife, 11, 2022
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7MN6
 | | Structure of the HER2 S310F/HER3/NRG1b Heterodimer Extracellular Domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 6 of Pro-neuregulin-1, ... | | Authors: | Diwanji, D, Trenker, R, Verba, K.A, Jura, N. | | Deposit date: | 2021-04-30 | | Release date: | 2021-10-27 | | Last modified: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structures of the HER2-HER3-NRG1 beta complex reveal a dynamic dimer interface.
Nature, 600, 2021
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7MN5
 | | Structure of the HER2/HER3/NRG1b Heterodimer Extracellular Domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 6 of Pro-neuregulin-1, ... | | Authors: | Diwanji, D, Trenker, R, Verba, K.A, Jura, N. | | Deposit date: | 2021-04-30 | | Release date: | 2021-10-27 | | Last modified: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | Structures of the HER2-HER3-NRG1 beta complex reveal a dynamic dimer interface.
Nature, 600, 2021
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7MN8
 | | Structure of the HER2/HER3/NRG1b Heterodimer Extracellular Domain bound to Trastuzumab Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 6 of Pro-neuregulin-1, ... | | Authors: | Diwanji, D, Trenker, R, Verba, K.A, Jura, N. | | Deposit date: | 2021-04-30 | | Release date: | 2021-11-10 | | Last modified: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Structures of the HER2-HER3-NRG1 beta complex reveal a dynamic dimer interface.
Nature, 600, 2021
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8RQF
 | | Cryo-EM structure of human NTCP-Bulevirtide complex | | Descriptor: | Fab-specific nanobody, Heavy chain of Fab3, Light chain of Fab3, ... | | Authors: | Liu, H, Zakrzewicz, D, Nosol, K, Irobalieva, R.N, Mukherjee, S, Bang-Soerensen, R, Goldmann, N, Kunz, S, Rossi, L, Kossiakoff, A.A, Urban, S, Glebe, D, Geyer, J, Locher, K.P. | | Deposit date: | 2024-01-18 | | Release date: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Cryo-EM structure of human NTCP-Bulevirtide complex
To Be Published
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8CN7
 | | Pa.FabF-C164Q in complex with platencin | | Descriptor: | 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE | | Authors: | Georgiou, C, Brenk, R. | | Deposit date: | 2023-02-22 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Chemrxiv, 2023
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8COU
 | | Pa.FabF-C164Q in complex with 3-acetamido-4-methoxybenzoic acid | | Descriptor: | 3-acetamido-4-methoxy-benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Georgiou, C, Brenk, R. | | Deposit date: | 2023-02-28 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Chemrxiv, 2023
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8CN5
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8COV
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8CN8
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8CNG
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8CN2
 | | Pa.FabF-C164Q in complex with N-isobutyl-1H-pyrazole-3-carboxamide | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide | | Authors: | Georgiou, C, Brenk, R. | | Deposit date: | 2023-02-21 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Chemrxiv, 2023
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