9EY3
 
 | | The FK1 domain of FKBP51 in complex with (3S,11S,11aS)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxylic acid | | Descriptor: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Krajczy, P, Hausch, F. | | Deposit date: | 2024-04-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding proteins.
Chemistry, 2024
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9EXY
 | | Crystal structure of the PWWP1 domain of NSD2 bound by compound 34. | | Descriptor: | 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | | Authors: | Collie, G.W. | | Deposit date: | 2024-04-09 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
J.Med.Chem., 67, 2024
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9EXX
 | | Crystal structure of the PWWP1 domain of NSD2 bound by compound 18. | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide, ETHANOL, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-04-09 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.943 Å) | | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
J.Med.Chem., 67, 2024
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9EXW
 | | Crystal structure of the PWWP1 domain of NSD2 bound by compound 17. | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | | Authors: | Collie, G.W. | | Deposit date: | 2024-04-09 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
J.Med.Chem., 67, 2024
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9EX2
 | | X-ray structure of a polyoxidovanadate/lysozyme adduct obtained when the protein is treated with [VIVO(acac)2] in 1.1 M NaCl, 0.1 M sodium acetate at pH 4.0 (Structure C) | | Descriptor: | CHLORIDE ION, Lysozyme C, Polyoxidovanadate complex, ... | | Authors: | Tito, G, Merlino, A, Ferraro, G. | | Deposit date: | 2024-04-05 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.172 Å) | | Cite: | Non-Covalent and Covalent Binding of New Mixed-Valence Cage-like Polyoxidovanadate Clusters to Lysozyme.
Angew.Chem.Int.Ed.Engl., 2024
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9EX1
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9EX0
 | | X-ray structure of a polyoxidovanadate/lysozyme adduct obtained when the protein is treated with [VIVO(acac)2] in 1.1 M NaCl, 0.1 M sodium acetate at pH 4.0 (Structure A) | | Descriptor: | CHLORIDE ION, Lysozyme C, Polyoxidovanadate complex, ... | | Authors: | Tito, G, Merlino, A, Ferraro, G. | | Deposit date: | 2024-04-05 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Non-Covalent and Covalent Binding of New Mixed-Valence Cage-like Polyoxidovanadate Clusters to Lysozyme.
Angew.Chem.Int.Ed.Engl., 2024
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9EWX
 | | Cryo-EM structure of the Pseudomonas aeruginosa PAO1 Type IV pilus | | Descriptor: | Pilin | | Authors: | Ochner, H, Boehning, J, Wang, Z, Tarafder, A, Caspy, I, Bharat, T.A.M. | | Deposit date: | 2024-04-05 | | Release date: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.17 Å) | | Cite: | Structure of the Pseudomonas aeruginosa PAO1 Type-IV pilus
To Be Published
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9EWQ
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9EWO
 | | Mpro from SARS-CoV-2 with R4A R298A double mutations | | Descriptor: | Non-structural protein 11, SULFATE ION | | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EWN
 | | Mpro from SARS-CoV-2 with 4Q mutation | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EWM
 | | Mpro from SARS-CoV-2 with R4Q R298Q double mutations | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EVX
 | | cryoEM structure of Photosystem II averaged across S2-S3 states at 1.71 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Hussein, R, Graca, A, Zouni, A, Messinger, J, Schroder, W.P. | | Deposit date: | 2024-04-02 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (1.71 Å) | | Cite: | Cryo-electron microscopy reveals hydrogen positions and water networks in photosystem II.
Science, 384, 2024
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9EUU
 | | Structure of recombinant alpha-synuclein fibrils 1B capable of seeding GCIs in vivo | | Descriptor: | Alpha-synuclein | | Authors: | Burger, D, Kashyrina, M, Lewis, A, De Nuccio, F, Mohammed, I, de La Seigliere, H, van den Heuvel, L, Feuillie, C, Verchere, J, Berbon, M, Arotcarena, M, Retailleau, A, Bezard, E, Laferriere, F, Loquet, A, Bousset, L, Baron, T, Lofrumento, D.D, De Giorgi, F, Stahlberg, H, Ichas, F. | | Deposit date: | 2024-03-28 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (1.93 Å) | | Cite: | Multiple System Atrophy: Insights from aSyn Fibril Structure
To Be Published
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9EUS
 | | Mpro from SARS-CoV-2 with R298A mutation | | Descriptor: | GLYCEROL, Replicase polyprotein 1a | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EUR
 | | Mpro WT from SARS-CoV-2 with 298Q mutation | | Descriptor: | Replicase polyprotein 1a | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EUN
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with SAM and m7GTP | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Scheer, T.E.S. | | Deposit date: | 2024-03-27 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
To Be Published
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9EUE
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23a | | Descriptor: | (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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9EUD
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23c | | Descriptor: | (1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.022 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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9EUC
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23b | | Descriptor: | (1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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9EUB
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 24e | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, [1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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9EUA
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23d | | Descriptor: | (1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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9EU9
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15i | | Descriptor: | (4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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9EU8
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15h | | Descriptor: | (4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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9EU7
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15b | | Descriptor: | (2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
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