8RJV
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![BU of 8rjv by Molmil](/molmil-images/mine/8rjv) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-21 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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8OR6
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![BU of 8or6 by Molmil](/molmil-images/mine/8or6) | |
8R3Q
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![BU of 8r3q by Molmil](/molmil-images/mine/8r3q) | Transketolase from Plasmodium falciparum in complex with thiamin pyrophosphate | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, MAGNESIUM ION, ... | Authors: | Ballut, L, Georges, R.N, Aghajari, N, Hecquet, L, Charmantray, F, Doumeche, B. | Deposit date: | 2023-11-10 | Release date: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Are Transketolases relevant Targets fighting Human Pathogens? A comparative Biochemical, Bioinformatic and Structural Study To Be Published
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4Z2G
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![BU of 4z2g by Molmil](/molmil-images/mine/4z2g) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 26 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate, Chitinase B | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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4Z2L
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![BU of 4z2l by Molmil](/molmil-images/mine/4z2l) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 33 | Descriptor: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate, CHLORIDE ION, Chitinase B, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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8R3O
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![BU of 8r3o by Molmil](/molmil-images/mine/8r3o) | Transketolase from Haemophilus influenzae in complex with thiamin pyrophosphate | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, MAGNESIUM ION, ... | Authors: | Ballut, L, Georges, R.N, Aghajari, N, Hecquet, L, Charmantray, F, Doumeche, B. | Deposit date: | 2023-11-10 | Release date: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Are Transketolases relevant Targets fighting Human Pathogens? A comparative Biochemical, Bioinformatic and Structural Study To Be Published
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6GTB
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![BU of 6gtb by Molmil](/molmil-images/mine/6gtb) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | Descriptor: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2018-06-18 | Release date: | 2019-09-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.619 Å) | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization To Be Published
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7R79
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![BU of 7r79 by Molmil](/molmil-images/mine/7r79) | Histoplasma capsulatum H88 Calcium Binding Protein 1 (Cbp1) | Descriptor: | Calcium-binding protein | Authors: | Herrera, N, Azimova, D, Sil, A, Rosenberg, O.S. | Deposit date: | 2021-06-24 | Release date: | 2022-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Cbp1, a fungal virulence factor under positive selection, forms an effector complex that drives macrophage lysis. Plos Pathog., 18, 2022
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7R6U
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![BU of 7r6u by Molmil](/molmil-images/mine/7r6u) | Paracoccidioides americana Pb03 Calcium Binding Protein 1 (Cbp1) | Descriptor: | CBP domain-containing protein | Authors: | Herrera, N, Azimova, D, Sil, A, Rosenberg, O.S. | Deposit date: | 2021-06-23 | Release date: | 2022-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cbp1, a fungal virulence factor under positive selection, forms an effector complex that drives macrophage lysis. Plos Pathog., 18, 2022
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8ORZ
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8ORP
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![BU of 8orp by Molmil](/molmil-images/mine/8orp) | Crystal structure of Drosophila melanogaster alpha-amylase in complex with the inhibitor acarbose | Descriptor: | 1,2-ETHANEDIOL, 4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, ... | Authors: | Aghajari, N, Haser, R. | Deposit date: | 2023-04-16 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and Functional Characterization of Drosophila melanogaster alpha-Amylase. Molecules, 28, 2023
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7R0N
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![BU of 7r0n by Molmil](/molmil-images/mine/7r0n) | KRasG12C in complex with GDP and compound 2 | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Ostermann, N. | Deposit date: | 2022-02-02 | Release date: | 2022-04-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov, 12, 2022
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7R0Q
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![BU of 7r0q by Molmil](/molmil-images/mine/7r0q) | KRasG12C in complex with GDP and compound 3 | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Ostermann, N. | Deposit date: | 2022-02-02 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov, 12, 2022
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7R0M
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![BU of 7r0m by Molmil](/molmil-images/mine/7r0m) | KRasG12C in complex with GDP and JDQ443 | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Ostermann, N. | Deposit date: | 2022-02-02 | Release date: | 2022-04-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.611 Å) | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov, 12, 2022
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4Z2J
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![BU of 4z2j by Molmil](/molmil-images/mine/4z2j) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 31 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate, Chitinase B, GLYCEROL, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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8OS0
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![BU of 8os0 by Molmil](/molmil-images/mine/8os0) | |
6GY4
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![BU of 6gy4 by Molmil](/molmil-images/mine/6gy4) | Crystal structure of the N-terminal KH domain of human BICC1 | Descriptor: | 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, CHLORIDE ION, Protein bicaudal C homolog 1, ... | Authors: | Newman, J.A, Katis, V.L, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2018-06-28 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.986 Å) | Cite: | Crystal structure of the N-terminal KH domain of human BICC1 To Be Published
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4Z0W
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![BU of 4z0w by Molmil](/molmil-images/mine/4z0w) | Peptaibol gichigamin isolated from Tolypocladium sup_5 | Descriptor: | PEPTAIBOL GICHIGAMIN | Authors: | Du, L, Risinger, A.L, Mitchell, C.A, Stamps, B.W, Pan, N, King, J.B, Motley, J.L, Thomas, L.M, Yang, Z, Stevenson, B.S, Mooberry, S.L, Cichewicz, R.H. | Deposit date: | 2015-03-26 | Release date: | 2016-03-30 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Peptaibol gichigamin isolated from Tolypocladium sup_5 TO BE PUBLISHED
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8ORY
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6GVH
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![BU of 6gvh by Molmil](/molmil-images/mine/6gvh) | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | Descriptor: | 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | Deposit date: | 2018-06-21 | Release date: | 2019-10-02 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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2XXA
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![BU of 2xxa by Molmil](/molmil-images/mine/2xxa) | The Crystal Structure of the Signal Recognition Particle (SRP) in Complex with its Receptor(SR) | Descriptor: | 4.5S RNA, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, ... | Authors: | Ataide, S.F, Schmitz, N, Shen, K, Ke, A, Shan, S, Doudna, J.A, Ban, N. | Deposit date: | 2010-11-09 | Release date: | 2011-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.94 Å) | Cite: | The Crystal Structure of the Signal Recognition Particle in Complex with its Receptor. Science, 331, 2011
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6GWS
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![BU of 6gws by Molmil](/molmil-images/mine/6gws) | Crystal structure of human PCNA in complex with three p15 peptides | Descriptor: | PCNA-associated factor, Proliferating cell nuclear antigen | Authors: | De March, M, Merino, N, Gonzalez-Magana, A, Romano-Moreno, M, Onesti, S, Blanco, F.J, De Biasio, A. | Deposit date: | 2018-06-25 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | p15PAF binding to PCNA modulates the DNA sliding surface. Nucleic Acids Res., 46, 2018
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7RMA
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![BU of 7rma by Molmil](/molmil-images/mine/7rma) | Structure of the fourth UIM (Ubiquitin Interacting Motif) of ANKRD13D in complex with a high affinity UbV (Ubiquitin Variant) | Descriptor: | Ankyrin repeat domain-containing protein 13D, SODIUM ION, SULFATE ION, ... | Authors: | Singer, A.U, Manczyk, N, Veggiani, G, Sicheri, F, Sidhu, S.S. | Deposit date: | 2021-07-27 | Release date: | 2022-05-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Panel of Engineered Ubiquitin Variants Targeting the Family of Human Ubiquitin Interacting Motifs. Acs Chem.Biol., 17, 2022
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7R5Z
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![BU of 7r5z by Molmil](/molmil-images/mine/7r5z) | |
8OR5
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![BU of 8or5 by Molmil](/molmil-images/mine/8or5) | |