4NO9
 
 | | yCP in complex with Z-Leu-Leu-Leu-epoxyketone | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide, N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide, ... | | Authors: | Stein, M.L, Cui, H, Beck, P, Dubiella, C, Voss, C, Krueger, A, Schmidt, B, Groll, M. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6IYI
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8F45
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | | Descriptor: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | | Authors: | 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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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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6MR6
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5ISK
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3UT3
 | | A novel PAI-I inhibitor and its structural mechanism | | Descriptor: | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione, Plasminogen activator inhibitor 1 | | Authors: | Lin, Z.H, Hong, Z.B, Shi, X.L, Hu, L.H, Andreasen, P.A, Huang, M.D. | | Deposit date: | 2011-11-25 | | Release date: | 2013-02-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | A novel PAI-I inhibitor and its structural mechanism
To be Published
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4NTK
 | | QueD from E. coli | | Descriptor: | 2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one, 6-carboxy-5,6,7,8-tetrahydropterin synthase, ACETATE ION, ... | | Authors: | Bandarian, V, Roberts, S.A, Miles, Z.D. | | Deposit date: | 2013-12-02 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Biochemical and Structural Studies of 6-Carboxy-5,6,7,8-tetrahydropterin Synthase Reveal the Molecular Basis of Catalytic Promiscuity within the Tunnel-fold Superfamily.
J.Biol.Chem., 289, 2014
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7EFC
 | | 1.70 A cryo-EM structure of streptavidin | | Descriptor: | BIOTIN, Streptavidin | | Authors: | Hiraizumi, M, Yamashita, K, Nishizawa, T, Kotecha, A, Nureki, O. | | Deposit date: | 2021-03-21 | | Release date: | 2021-04-28 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (1.7 Å) | | Cite: | 1.70 A cryo-EM structure of streptavidin using all frames (corresponding to 70 e/A^2 total dose)
To Be Published
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8UPY
 | | Methanosarcine mazei tRNAPyl in A-site of ribosome | | Descriptor: | RNA (72-MER) | | Authors: | Krahn, N, Zhang, J, Melnikov, S.V, Tharp, J.M, Villa, A, Patel, A, Howard, R.J, Gabir, H, Patel, T.R, Stetefeld, J, Puglisi, J, Soll, D. | | Deposit date: | 2023-10-23 | | Release date: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | tRNA shape is an identity element for an archaeal pyrrolysyl-tRNA synthetase from the human gut.
Nucleic Acids Res., 52, 2024
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2VVR
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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: | 2024-10-09 | | 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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6CNH
 | | Human PRPF4B in complex with Rebastinib | | Descriptor: | 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | | Authors: | Godoi, P.H.C, Santiago, A.S, Ramos, P.Z, Fala, A.M, Salmazo, A.P.T, Counago, R.M, Righetto, G.L, Silva, P.N.B, Gileadi, O, Guimaraes, C.R.W, Massirer, K.B, Arruda, P, Elkins, J.M, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-08 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the human PRPF4B in complex with Rebastinib
To be Published
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7JGX
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1QMW
 | | Solution structure of alpha-conotoxin SI | | Descriptor: | ALPHA-CONOTOXIN SI | | Authors: | Benie, A.J, Whitford, D, Hargittai, B, Barany, G, Janes, R.W. | | Deposit date: | 1999-10-08 | | Release date: | 2000-08-25 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of Alpha-Conotoxin Si
FEBS Lett., 476, 2000
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2C9G
 | | THE QUASI-ATOMIC MODEL OF THE ADENOVIRUS TYPE 3 PENTON BASE DODECAHEDRON | | Descriptor: | PENTON PROTEIN | | Authors: | Fuschiotti, P, Schoehn, G, Fender, P, Fabry, C.M.S, Hewat, E.A, Chroboczek, J, Ruigrok, R.W.H, Conway, J.F. | | Deposit date: | 2005-12-12 | | Release date: | 2006-01-04 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (9.3 Å) | | Cite: | Structure of the Dodecahedral Penton Particle from Human Adenovirus Type 3.
J.Mol.Biol., 356, 2006
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7S7U
 | | Crystal structure of iNicSnFR3a Fluorescent Nicotine Sensor with nicotine bound | | Descriptor: | iNicSnFR 3.0 Fluorescent Nicotine Sensor | | Authors: | Fan, C, Shivange, A.V, Looger, L.L, Lester, H.A, Rees, D.C. | | Deposit date: | 2021-09-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Correction: Fluorescence activation mechanism and imaging of drug permeation with new sensors for smoking-cessation ligands.
Elife, 11, 2022
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4ZG6
 | | Structural basis for inhibition of human autotaxin by four novel compounds | | Descriptor: | 4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | Deposit date: | 2015-04-22 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
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5I8X
 | | Bicyclic antimibrocial peptides | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, DLS-LYS-CYS-LYS-LEU-CYS-LYS-LYS-NH2, ... | | Authors: | Di Bonaventura, I, Jin, X, Visini, R, Michaud, G, Robadey, M, Koehler, T, van Delden, C, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2016-02-19 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms.
Chem Sci, 8, 2017
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7S7T
 | | iNicSnFR3a Nicotine Sensor comprising Periplasmic Binding sequence plus Fluorescent Sequence with varenicline bound | | Descriptor: | IODIDE ION, VARENICLINE, iNicSnFR 3.0 Fluorescent Nicotine Sensor | | Authors: | Fan, C, Shivange, A.V, Looger, L.L, Lester, H.A, Rees, D.C. | | Deposit date: | 2021-09-17 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Correction: Fluorescence activation mechanism and imaging of drug permeation with new sensors for smoking-cessation ligands.
Elife, 11, 2022
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5UWX
 | | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P176 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, ... | | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-21 | | Release date: | 2017-03-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P176
To Be Published
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5UXE
 | | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P178 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, FORMIC ACID, INOSINIC ACID, ... | | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-22 | | Release date: | 2017-03-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P178
To Be Published
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5VXY
 | | Cryo-EM reconstruction of PAK pilus from Pseudomonas aeruginosa | | Descriptor: | Fimbrial protein | | Authors: | Wang, F, Osinksi, T, Orlova, A, Altindal, T, Craig, L, Egelman, E.H. | | Deposit date: | 2017-05-24 | | Release date: | 2017-07-12 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Cryoelectron Microscopy Reconstructions of the Pseudomonas aeruginosa and Neisseria gonorrhoeae Type IV Pili at Sub-nanometer Resolution.
Structure, 25, 2017
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5VYL
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7A3H
 | | NATIVE ENDOGLUCANASE CEL5A CATALYTIC CORE DOMAIN AT 0.95 ANGSTROMS RESOLUTION | | Descriptor: | ENDOGLUCANASE, ETHANOL, GLYCEROL | | Authors: | Davies, G.J, Varrot, A, Dauter, M, Brzozowski, A.M, Schulein, M, Mackenzie, L, Withers, S.G. | | Deposit date: | 1998-08-05 | | Release date: | 1999-08-06 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase.
Biochemistry, 37, 1998
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