7ZI7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zi7 by Molmil](/molmil-images/mine/7zi7) | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0345 inhibitor | Descriptor: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | Deposit date: | 2022-04-07 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
|
|
7ZI2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zi2 by Molmil](/molmil-images/mine/7zi2) | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor | Descriptor: | Deoxycytidine kinase, N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | Deposit date: | 2022-04-07 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
|
|
7ZIA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zia by Molmil](/molmil-images/mine/7zia) | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0634 inhibitor | Descriptor: | 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | Authors: | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | Deposit date: | 2022-04-07 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
|
|
8A44
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a44 by Molmil](/molmil-images/mine/8a44) | |
8A1N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a1n by Molmil](/molmil-images/mine/8a1n) | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with fumaryl amide analogue 13 | Descriptor: | (Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors. Chem Sci, 14, 2023
|
|
7ZIB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zib by Molmil](/molmil-images/mine/7zib) | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0635 inhibitor | Descriptor: | 2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | Authors: | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | Deposit date: | 2022-04-07 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
|
|
8A1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a1m by Molmil](/molmil-images/mine/8a1m) | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 4 | Descriptor: | 1,2-ETHANEDIOL, 1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors. Chem Sci, 14, 2023
|
|
7ZI8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zi8 by Molmil](/molmil-images/mine/7zi8) | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 inhibitor | Descriptor: | 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | Deposit date: | 2022-04-07 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
|
|
8A1K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a1k by Molmil](/molmil-images/mine/8a1k) | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with ebsulfur analogue 15 | Descriptor: | 1,2-ETHANEDIOL, 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide, DIMETHYL SULFOXIDE, ... | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors. Chem Sci, 14, 2023
|
|
8A1R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a1r by Molmil](/molmil-images/mine/8a1r) | cryo-EM structure of thioredoxin glutathione reductase in complex with a non-competitive inhibitor | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ardini, M, Angelucci, F, Fata, F, Gabriele, F, Effantin, G, Ling, W, Williams, D.L, Petukhova, V.Z, Petukhov, P.A. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Non-covalent inhibitors of thioredoxin glutathione reductase with schistosomicidal activity in vivo. Nat Commun, 14, 2023
|
|
8A1O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a1o by Molmil](/molmil-images/mine/8a1o) | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with acrylamide analogue 8 | Descriptor: | (E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors. Chem Sci, 14, 2023
|
|
8A1L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a1l by Molmil](/molmil-images/mine/8a1l) | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with alpha-chloro ketone 2 | Descriptor: | (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors. Chem Sci, 14, 2023
|
|
8A1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a1j by Molmil](/molmil-images/mine/8a1j) | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 3 | Descriptor: | 1,2-ETHANEDIOL, 1-phenylpyrrolidine-2,5-dione, DIMETHYL SULFOXIDE, ... | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors. Chem Sci, 14, 2023
|
|
8A97
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a97 by Molmil](/molmil-images/mine/8a97) | ROOM TEMPERATURE CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) UNDER XENON PRESSURE (30 bar) | Descriptor: | 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, D(-)-TARTARIC ACID, XENON | Authors: | Bui, S, Prange, T, Steiner, R.A. | Deposit date: | 2022-06-27 | Release date: | 2023-07-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.897 Å) | Cite: | Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci, 14, 2023
|
|
8A12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a12 by Molmil](/molmil-images/mine/8a12) | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to Mg.ATP-gamma-S | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Moussaoui, D, Robblee, J.P, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Robert-Paganin, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2022-05-31 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design. Nat Commun, 14, 2023
|
|
8A9O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a9o by Molmil](/molmil-images/mine/8a9o) | Structure of the polyamine acetyltransferase DpA | Descriptor: | ACETYL COENZYME *A, BROMIDE ION, COENZYME A, ... | Authors: | Garcia-Pino, A, Jurenas, D. | Deposit date: | 2022-06-28 | Release date: | 2023-07-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.587 Å) | Cite: | A polyamine acetyltransferase regulates the motility and biofilm formation of Acinetobacter baumannii. Nat Commun, 14, 2023
|
|
8A9N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a9n by Molmil](/molmil-images/mine/8a9n) | Structure of DpA polyamine acetyltransferase in complex with 1,3-DAP | Descriptor: | 1,3-DIAMINOPROPANE, Acetyltransferase, COENZYME A, ... | Authors: | Garcia-Pino, A, Jurenas, D. | Deposit date: | 2022-06-28 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.854 Å) | Cite: | A polyamine acetyltransferase regulates the motility and biofilm formation of Acinetobacter baumannii. Nat Commun, 14, 2023
|
|
8A64
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a64 by Molmil](/molmil-images/mine/8a64) | cryoEM structure of the catalytically inactive EndoS from S. pyogenes in complex with the Fc region of immunoglobulin G1. | Descriptor: | Endo-beta-N-acetylglucosaminidase F2, Immunoglobulin gamma-1 heavy chain, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Trastoy, B, Cifuente, J.O, Du, J.J, Sundberg, E.J, Guerin, M.E. | Deposit date: | 2022-06-16 | Release date: | 2023-04-05 | Last modified: | 2023-07-26 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Mechanism of antibody-specific deglycosylation and immune evasion by Streptococcal IgG-specific endoglycosidases. Nat Commun, 14, 2023
|
|
7ZVD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zvd by Molmil](/molmil-images/mine/7zvd) | K89 acetylated glucose-6-phosphate dehydrogenase (G6PD) in a complex with structural NADP+ | Descriptor: | Glucose-6-phosphate 1-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wu, F, Muskat, N.H, Nudelman, H, Shahar, A, Arbely, E. | Deposit date: | 2022-05-15 | Release date: | 2023-08-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Acetylation-dependent coupling between G6PD activity and apoptotic signaling. Nat Commun, 14, 2023
|
|
7ZM6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zm6 by Molmil](/molmil-images/mine/7zm6) | Nariva virus receptor binding protein | Descriptor: | Attachment protein | Authors: | Stelfox, A.J, Rissanen, I, Rambo, R, Lee, B, Bowden, T.A. | Deposit date: | 2022-04-19 | Release date: | 2023-09-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Crystal structure and solution state of the C-terminal head region of the narmovirus receptor binding protein. Mbio, 14, 2023
|
|
7ZHK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zhk by Molmil](/molmil-images/mine/7zhk) | |
6Q9H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q9h by Molmil](/molmil-images/mine/6q9h) | |
8AAA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aaa by Molmil](/molmil-images/mine/8aaa) | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | Deposit date: | 2022-06-30 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
|
|
8B0Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8b0y by Molmil](/molmil-images/mine/8b0y) | cryo-EM structure of carboxysomal mini-shell: icosahedral assembly from CsoS4A/1A co-expression (T = 3) | Descriptor: | Carboxysome shell vertex protein CsoS4A, Major carboxysome shell protein CsoS1A | Authors: | Ni, T, Jiang, Q, Liu, L.N, Zhang, P. | Deposit date: | 2022-09-08 | Release date: | 2023-08-23 | Last modified: | 2023-09-20 | Method: | ELECTRON MICROSCOPY (2.79 Å) | Cite: | Intrinsically disordered CsoS2 acts as a general molecular thread for alpha-carboxysome shell assembly. Nat Commun, 14, 2023
|
|
8B12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8b12 by Molmil](/molmil-images/mine/8b12) | cryo-EM structure of carboxysomal mini-shell: icosahedral assembly from CsoS4A/1A and CsoS2 co-expression (T = 9) | Descriptor: | Carboxysome assembly protein CsoS2B, Carboxysome shell vertex protein CsoS4A, Major carboxysome shell protein CsoS1A | Authors: | Ni, T, Jiang, Q, Liu, L.N, Zhang, P. | Deposit date: | 2022-09-09 | Release date: | 2023-08-23 | Last modified: | 2023-09-20 | Method: | ELECTRON MICROSCOPY (1.86 Å) | Cite: | Intrinsically disordered CsoS2 acts as a general molecular thread for alpha-carboxysome shell assembly. Nat Commun, 14, 2023
|
|