8F4U
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![BU of 8f4u by Molmil](/molmil-images/mine/8f4u) | Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with azelastine | Descriptor: | 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2022-11-11 | Release date: | 2023-02-08 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs. Biochemistry, 62, 2023
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8F4T
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![BU of 8f4t by Molmil](/molmil-images/mine/8f4t) | Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with proguanil | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Punetha, A, Pang, A.H, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2022-11-11 | Release date: | 2023-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs. Biochemistry, 62, 2023
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8F4S
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![BU of 8f4s by Molmil](/molmil-images/mine/8f4s) | Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with Compound 5a bound to the Cryptic Pocket of nsp16 | Descriptor: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, FORMIC ACID, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-11-11 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
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8F4A
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![BU of 8f4a by Molmil](/molmil-images/mine/8f4a) | Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chlorhexidine | Descriptor: | 1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine, GLYCEROL, N-acetyltransferase Eis | Authors: | Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2022-11-10 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs. Biochemistry, 62, 2023
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8F46
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![BU of 8f46 by Molmil](/molmil-images/mine/8f46) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) | Descriptor: | 3C-like proteinase, N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | 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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8F44
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![BU of 8f44 by Molmil](/molmil-images/mine/8f44) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{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, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 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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8F3K
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![BU of 8f3k by Molmil](/molmil-images/mine/8f3k) | Anti-CRISPR protein AcrIIC5 inhibits CRISPR-Cas9 by acting as a DNA mimic | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACRIIC5Nch, AMMONIUM ION, ... | Authors: | Shah, M, Sungwon, H, Davidson, A.R, Maxwell, K.L, Moraes, T.F. | Deposit date: | 2022-11-10 | Release date: | 2023-03-08 | Last modified: | 2023-04-12 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Anti-CRISPR Protein AcrIIC5 Inhibits CRISPR-Cas9 by Occupying the Target DNA Binding Pocket. J.Mol.Biol., 435, 2023
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8F3C
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![BU of 8f3c by Molmil](/molmil-images/mine/8f3c) | Cryo-EM consensus structure of Escherichia coli que-PEC (paused elongation complex) RNA Polymerase minus preQ1 ligand | Descriptor: | DNA (38-MER), DNA (39-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Porta, J.C, Chauvier, A, Deb, I, Ellinger, E, Frank, A.T, Meze, K, Ohi, M.D, Walter, N.G. | Deposit date: | 2022-11-09 | Release date: | 2023-06-21 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis for control of bacterial RNA polymerase pausing by a riboswitch and its ligand. Nat.Struct.Mol.Biol., 30, 2023
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8F38
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8F34
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![BU of 8f34 by Molmil](/molmil-images/mine/8f34) | ELIC with Propylamine in spMSP1D1 nanodiscs with 2:1:1 POPC:POPE:POPG | Descriptor: | 3-AMINOPROPANE, Erwinia chrysanthemi ligand-gated ion channel | Authors: | Dalal, V, Arcario, M.J, Petroff II, J.T, Deitzen, N.M, Tan, B.K, Brannigan, G, Cheng, W.W.L. | Deposit date: | 2022-11-09 | Release date: | 2023-11-15 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Lipid nanodisc scaffold and size alter the structure of a pentameric ligand-gated ion channel. Nat Commun, 15, 2024
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8F33
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![BU of 8f33 by Molmil](/molmil-images/mine/8f33) | ELIC with Propylamine in saposin nanodiscs with 2:1:1 POPC:POPE:POPG | Descriptor: | 3-AMINOPROPANE, Erwinia chrysanthemi ligand-gated ion channel | Authors: | Dalal, V, Arcario, M.J, Petroff II, J.T, Deitzen, N.M, Tan, B.K, Brannigan, G, Cheng, W.W.L. | Deposit date: | 2022-11-09 | Release date: | 2023-11-15 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.28 Å) | Cite: | Lipid nanodisc scaffold and size alter the structure of a pentameric ligand-gated ion channel. Nat Commun, 15, 2024
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8F32
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![BU of 8f32 by Molmil](/molmil-images/mine/8f32) | ELIC with Propylamine in SMA nanodiscs with 2:1:1 POPC:POPE:POPG | Descriptor: | 3-AMINOPROPANE, Erwinia chrysanthemi ligand-gated ion channel | Authors: | Dalal, V, Arcario, M.J, Petroff II, J.T, Deitzen, N.M, Tan, B.K, Brannigan, G, Cheng, W.W.L. | Deposit date: | 2022-11-09 | Release date: | 2023-11-15 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | Lipid nanodisc scaffold and size alter the structure of a pentameric ligand-gated ion channel. Nat Commun, 15, 2024
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8F30
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![BU of 8f30 by Molmil](/molmil-images/mine/8f30) | LSD1-CoREST in complex with AW2, long soaking | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | Authors: | Caroli, J, Mattevi, A. | Deposit date: | 2022-11-09 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 to be published
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8F2Y
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![BU of 8f2y by Molmil](/molmil-images/mine/8f2y) | |
8F2X
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8F2W
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![BU of 8f2w by Molmil](/molmil-images/mine/8f2w) | Structure of a B-Form Dodecamer: 5'-CGCGAATTCGCG-3 | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Ogbonna, E.N, Wilson, W.D. | Deposit date: | 2022-11-08 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
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8F2O
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8F2N
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![BU of 8f2n by Molmil](/molmil-images/mine/8f2n) | Phi-29 partially-expanded fiberless prohead | Descriptor: | Major capsid protein | Authors: | Woodson, M.E, Morais, M.C, Scott, S.D, Choi, K.H, Jardine, P.J, Zhang, W. | Deposit date: | 2022-11-08 | Release date: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Phi-29 partially-expanded fiberless prohead To Be Published
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8F2M
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8F2L
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![BU of 8f2l by Molmil](/molmil-images/mine/8f2l) | |
8F2I
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![BU of 8f2i by Molmil](/molmil-images/mine/8f2i) | P53 monomer structure | Descriptor: | Cellular tumor antigen p53 | Authors: | Solares, M, Kelly, D.F. | Deposit date: | 2022-11-08 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (5 Å) | Cite: | High-Resolution Imaging of Human Cancer Proteins Using Microprocessor Materials. Chembiochem, 23, 2022
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8F2H
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8F2E
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8F2D
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![BU of 8f2d by Molmil](/molmil-images/mine/8f2d) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML4006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8F2C
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![BU of 8f2c by Molmil](/molmil-images/mine/8f2c) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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