8E90
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![BU of 8e90 by Molmil](/molmil-images/mine/8e90) | Inhibition of Human Menin by SNDX-5613 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide, ... | Authors: | McKeever, B.M, KULKARNI, S, McGeehan, G.M. | Deposit date: | 2022-08-26 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | MEN1 mutations mediate clinical resistance to menin inhibition. Nature, 615, 2023
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8E8O
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![BU of 8e8o by Molmil](/molmil-images/mine/8e8o) | Cryo-EM structure of human ME3 in the presence of citrate | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, mitochondrial | Authors: | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | Deposit date: | 2022-08-25 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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8E83
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8E81
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![BU of 8e81 by Molmil](/molmil-images/mine/8e81) | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | Descriptor: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
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8E80
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![BU of 8e80 by Molmil](/molmil-images/mine/8e80) | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | Descriptor: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
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8E7X
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![BU of 8e7x by Molmil](/molmil-images/mine/8e7x) | RsTSPO A138F with one Heme bound | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan-rich sensory protein | Authors: | Liu, J, Hiser, C, Li, F, Garavito, R, Ferguson-Miller, S. | Deposit date: | 2022-08-25 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New TSPO Crystal Structures of Mutant and Heme-Bound Forms with Altered Flexibility, Ligand Binding, and Porphyrin Degradation Activity. Biochemistry, 62, 2023
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8E7T
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![BU of 8e7t by Molmil](/molmil-images/mine/8e7t) | |
8E7R
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![BU of 8e7r by Molmil](/molmil-images/mine/8e7r) | Crystal Structure of FosB from Bacillus cereus with Zinc and Phosphonoacetate | Descriptor: | FORMIC ACID, MAGNESIUM ION, Metallothiol transferase FosB, ... | Authors: | Travis, S, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | Deposit date: | 2022-08-24 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.975 Å) | Cite: | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus. Rsc Med Chem, 14, 2023
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8E7Q
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![BU of 8e7q by Molmil](/molmil-images/mine/8e7q) | Crystal Structure of FosB from Bacillus cereus with Zinc and 2-Phosphonopropionic acid | Descriptor: | (2S)-2-phosphonopropanoic acid, FORMIC ACID, MAGNESIUM ION, ... | Authors: | Travis, S, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | Deposit date: | 2022-08-24 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus. Rsc Med Chem, 14, 2023
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8E7N
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![BU of 8e7n by Molmil](/molmil-images/mine/8e7n) | Crystal structure of beluga whale Gammacoronavirus SW1 Mpro with GC-376 captured in two conformational states | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, GLYCEROL, ... | Authors: | Shaqra, A.M, Schiffer, C.A. | Deposit date: | 2022-08-24 | Release date: | 2023-03-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses. Viruses, 15, 2023
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8E7M
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![BU of 8e7m by Molmil](/molmil-images/mine/8e7m) | |
8E7F
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![BU of 8e7f by Molmil](/molmil-images/mine/8e7f) | Crystal structure of the autotransporter Ssp from Serratia marcescens. | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Extracellular serine protease, ... | Authors: | Hor, L, Pilapitiya, A, Panjikar, S, Paxman, J.J, Heras, B. | Deposit date: | 2022-08-23 | Release date: | 2023-03-08 | Last modified: | 2023-03-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a subtilisin-like autotransporter passenger domain reveals insights into its cytotoxic function. Nat Commun, 14, 2023
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8E7C
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![BU of 8e7c by Molmil](/molmil-images/mine/8e7c) | |
8E78
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![BU of 8e78 by Molmil](/molmil-images/mine/8e78) | Cryo-EM structure of human ME3 in the presence of citrate | Descriptor: | NADP-dependent malic enzyme, mitochondrial | Authors: | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | Deposit date: | 2022-08-23 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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8E76
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![BU of 8e76 by Molmil](/molmil-images/mine/8e76) | Cryo-EM structure of Apo form ME3 | Descriptor: | NADP-dependent malic enzyme, mitochondrial | Authors: | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | Deposit date: | 2022-08-23 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.51 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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8E73
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![BU of 8e73 by Molmil](/molmil-images/mine/8e73) | Vigna radiata supercomplex I+III2 (full bridge) | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | Authors: | Maldonado, M, Letts, J.A. | Deposit date: | 2022-08-23 | Release date: | 2023-01-11 | Last modified: | 2023-02-08 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Plant-specific features of respiratory supercomplex I + III 2 from Vigna radiata. Nat.Plants, 9, 2023
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8E6O
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![BU of 8e6o by Molmil](/molmil-images/mine/8e6o) | Crystal structure of human GCN5 histone acetyltransferase domain | Descriptor: | Histone acetyltransferase KAT2A, S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2R)-2-hydroxypropanethioate | Authors: | Lu, X.T, Tao, Y.J. | Deposit date: | 2022-08-23 | Release date: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Crystal structure of human GCN5 histone acetyltransferase domain To Be Published
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8E6L
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![BU of 8e6l by Molmil](/molmil-images/mine/8e6l) | X-ray structure of the Deinococcus radiodurans Nramp/MntH divalent transition metal transporter D296A mutant in an inward-open, manganese-bound state | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Divalent metal cation transporter MntH, ... | Authors: | Ray, S, Gaudet, R. | Deposit date: | 2022-08-22 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.12 Å) | Cite: | High-resolution structures with bound Mn 2+ and Cd 2+ map the metal import pathway in an Nramp transporter. Elife, 12, 2023
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8E6K
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![BU of 8e6k by Molmil](/molmil-images/mine/8e6k) | 2H08 Fab in complex with influenza virus neuraminidase from A/Brevig Mission/1/1918 (H1N1) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2H08 fragment antigen binding heavy chain, 2H08 fragment antigen binding light chain, ... | Authors: | Turner, H.L, Ozorowski, G, Ward, A.B. | Deposit date: | 2022-08-22 | Release date: | 2023-08-09 | Last modified: | 2023-08-23 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Human anti-N1 monoclonal antibodies elicited by pandemic H1N1 virus infection broadly inhibit HxN1 viruses in vitro and in vivo. Immunity, 56, 2023
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8E6J
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![BU of 8e6j by Molmil](/molmil-images/mine/8e6j) | |
8E6G
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![BU of 8e6g by Molmil](/molmil-images/mine/8e6g) | Co-crystal structure of Chaetomium glucosidase with compound 10 | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-22 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E6E
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![BU of 8e6e by Molmil](/molmil-images/mine/8e6e) | Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6D
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![BU of 8e6d by Molmil](/molmil-images/mine/8e6d) | Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | Descriptor: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6C
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![BU of 8e6c by Molmil](/molmil-images/mine/8e6c) | Crystal structure of MERS 3CL protease in complex with a m-fluorophenyl dimethyl sulfane inhibitor | Descriptor: | Orf1a protein, [2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6B
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![BU of 8e6b by Molmil](/molmil-images/mine/8e6b) | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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