8P54
 
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar MG-132. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-23 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P4Z
 | | Crystal structure of the human CDK7 kinase domain in complex with LDC4297 | | Descriptor: | 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine, Cyclin-dependent kinase 7, GLYCEROL, ... | | Authors: | Laursen, M, Caing-Carlsson, R, Houssari, R, Javadi, A, Kimbung, Y.R, Murina, V, Orozco-Rodriguez, J.M, Svensson, A, Welin, M, Logan, D, Svensson, B, Walse, B. | | Deposit date: | 2023-05-23 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of the human CDK7 kinase domain in complex with LDC4297
To Be Published
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8P4Y
 | | Coiled-coil protein origami triangle | | Descriptor: | GLYCEROL, Protein origami triangle | | Authors: | Satler, T, Hadzi, S, Jerala, R. | | Deposit date: | 2023-05-23 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Crystal Structure of de Novo Designed Coiled-Coil Protein Origami Triangle.
J.Am.Chem.Soc., 145, 2023
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8P4X
 | | FAD_ox bound dark state structure of PdLCry | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, Putative light-receptive cryptochrome (Fragment) | | Authors: | Behrmann, E, Behrmann, H. | | Deposit date: | 2023-05-23 | | Release date: | 2023-11-08 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.57 Å) | | Cite: | A marine cryptochrome with an inverse photo-oligomerization mechanism.
Nat Commun, 14, 2023
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8P4H
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A | | Descriptor: | 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8P4G
 | | Crystal structure of a multicopper oxidase 3F3 variant from Pyrobaculum aerophilum | | Descriptor: | CHLORIDE ION, COPPER (II) ION, Multicopper oxidase | | Authors: | Borges, P.T, Brissos, V, Frazao, C, Martins, L.O. | | Deposit date: | 2023-05-21 | | Release date: | 2024-02-21 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Flexible active-site loops fine-tune substrate specificity of hyperthermophilic metallo-oxidases.
J.Biol.Inorg.Chem., 29, 2024
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8P49
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8P42
 | | Full length structure of TcMIP with bound inhibitor NJS227. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Macrophage infectivity potentiator | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-19 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
To Be Published
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8P41
 | | Crystal structure of glucocerebrosidase in complex with allosteric activator | | Descriptor: | 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Schulze, M.-S. | | Deposit date: | 2023-05-18 | | Release date: | 2024-03-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis.
Chemmedchem, 19, 2024
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8P3E
 | | Crystal structure of glucocerebrosidase in complex with allosteric activator | | Descriptor: | 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Schulze, M.-S. | | Deposit date: | 2023-05-17 | | Release date: | 2024-03-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis.
Chemmedchem, 19, 2024
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8P3D
 | | Full length structure of TcMIP with bound inhibitor NJS224. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide, SODIUM ION, peptidylprolyl isomerase | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-17 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
To Be Published
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8P3C
 | | Full length structure of BpMIP with bound inhibitor NJS227. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-17 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
To Be Published
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8P3B
 | | Neisseria meningitidis Type IV pilus SA-GATDH variant | | Descriptor: | (2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide, Fimbrial protein, SN-GLYCEROL-3-PHOSPHATE | | Authors: | Fernandez-Martinez, D, Dumenil, G. | | Deposit date: | 2023-05-17 | | Release date: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Cryo-EM structures of type IV pili complexed with nanobodies reveal immune escape mechanisms.
Nat Commun, 15, 2024
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8P2Z
 | | Structure of human SIT1 bound to L-pipecolate (focussed map / refinement) | | Descriptor: | (2S)-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | Deposit date: | 2023-05-16 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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8P2W
 | | Structure of human SIT1 (focussed map / refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Sodium- and chloride-dependent transporter XTRP3 | | Authors: | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | Deposit date: | 2023-05-16 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.76 Å) | | Cite: | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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8P2V
 | | Neisseria meningitidis Type IV pilus SB-GATDH variant | | Descriptor: | (2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide, Neisseria meningitidis PilE variant SB-GATDH, SN-GLYCEROL-3-PHOSPHATE | | Authors: | Fernandez-Martinez, D, Dumenil, G. | | Deposit date: | 2023-05-16 | | Release date: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Cryo-EM structures of type IV pili complexed with nanobodies reveal immune escape mechanisms.
Nat Commun, 15, 2024
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8P2Q
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8P2K
 | | Ternary complex of translating ribosome, NAC and METAP1 | | Descriptor: | 18s rRNA, 28S rRNA, 40S ribosomal protein S11, ... | | Authors: | Jia, M, Jaskolowski, M, Scaiola, A, Jomaa, A, Ban, N. | | Deposit date: | 2023-05-16 | | Release date: | 2023-07-19 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | NAC controls cotranslational N-terminal methionine excision in eukaryotes.
Science, 380, 2023
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8P2B
 | | Crystal structure of CbFMN4 domain 1 | | Descriptor: | Clostridiaceae bacterium FMN4 domain 1, FLAVIN MONONUCLEOTIDE | | Authors: | Rozeboom, H.J, Fraaije, M.W. | | Deposit date: | 2023-05-15 | | Release date: | 2023-07-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Characterization of two bacterial multi-flavinylated proteins harboring multiple covalent flavin cofactors.
Bba Adv, 4, 2023
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8P29
 | | TEAD2 in complex with an inhibitor | | Descriptor: | 5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid, GLYCEROL, MYRISTIC ACID, ... | | Authors: | Guichou, J.F, Gelin, M, Allemand, F. | | Deposit date: | 2023-05-15 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings.
Bioorg.Med.Chem.Lett., 95, 2023
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8P25
 | | Solution structure of a chimeric U2AF2 RRM2 / FUBP1 N-Box | | Descriptor: | Splicing factor U2AF 65 kDa subunit,Far upstream element-binding protein 1 | | Authors: | Hipp, C, Sattler, M. | | Deposit date: | 2023-05-14 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | FUBP1 is a general splicing factor facilitating 3' splice site recognition and splicing of long introns.
Mol.Cell, 83, 2023
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8P24
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8P22
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with IOTA376. | | Descriptor: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine, Acetylcholine-binding protein, GLYCEROL, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-14 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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8P20
 | | TarM(Se)_G117R-UDP-4RboP-glucose | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Guo, Y, Stehle, T. | | Deposit date: | 2023-05-14 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.848 Å) | | Cite: | Invasive Staphylococcus epidermidis uses a unique processive wall teichoic acid glycosyltransferase to evade immune recognition.
Sci Adv, 9, 2023
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8P1V
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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