7T44
 
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c | | Descriptor: | (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T41
 | | Structure of MERS 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T43
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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6WLN
 | | hc16 ligase product models, 10.0 Angstrom resolution | | Descriptor: | RNA (349-MER) | | Authors: | Kappel, K, Zhang, K, Su, Z, Watkins, A.M, Kladwang, W, Li, S, Pintilie, G, Topkar, V.V, Rangan, R, Zheludev, I.N, Yesselman, J.D, Chiu, W, Das, R. | | Deposit date: | 2020-04-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (10 Å) | | Cite: | Accelerated cryo-EM-guided determination of three-dimensional RNA-only structures.
Nat.Methods, 17, 2020
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7MWG
 | | 16-nm repeat microtubule doublet | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Rao, Q, Zhang, K. | | Deposit date: | 2021-05-17 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structures of outer-arm dynein array on microtubule doublet reveal a motor coordination mechanism.
Nat.Struct.Mol.Biol., 28, 2021
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7M7E
 | | 6-Deoxyerythronolide B synthase (DEBS) hybrid module (M3/1) in complex with antibody fragment 1B2 | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), 6-deoxyerythronolide-B synthase EryA2, ... | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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7M7G
 | | 6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2: State 2 | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), EryAI,6-deoxyerythronolide-B synthase EryA3, ... | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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7M7H
 | | 6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2: State 1' | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), EryAI,6-deoxyerythronolide-B synthase EryA3, ... | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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7M7I
 | | 6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2 (TE-free) | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), EryAI, ... | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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7M7J
 | | 6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2: "turnstile closed" state (TE-free) | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), EryAI | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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7M7F
 | | 6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2: State 1 | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), EryAI,6-deoxyerythronolide-B synthase EryA3, ... | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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4XBD
 | | 1.45A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Orthorhombic P Form) | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | | Deposit date: | 2014-12-16 | | Release date: | 2015-03-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.
J.Med.Chem., 58, 2015
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4XBC
 | | 1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form) | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-LIKE PROTEASE, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | | Deposit date: | 2014-12-16 | | Release date: | 2015-03-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.
J.Med.Chem., 58, 2015
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4XBB
 | | 1.85A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate | | Descriptor: | 3C-LIKE PROTEASE, SULFATE ION, diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | | Deposit date: | 2014-12-16 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.
J.Med.Chem., 58, 2015
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6G6N
 | | Crystal structure of the computationally designed Tako8 protein in C2 | | Descriptor: | Tako8 | | Authors: | Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D. | | Deposit date: | 2018-04-01 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
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6G6M
 | | Crystal structure of the computationally designed Tako8 protein in P42212 | | Descriptor: | SULFATE ION, Tako8 | | Authors: | Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D. | | Deposit date: | 2018-04-01 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
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6G6P
 | | Crystal structure of the computationally designed Ika8 protein: crystal packing No.2 in P63 | | Descriptor: | Ika8 | | Authors: | Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D. | | Deposit date: | 2018-04-01 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
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7BZ0
 | | complex structure of alginate lyase AlyF-OU02 with G6 | | Descriptor: | Alginate lyase AlyF-OU02, CALCIUM ION, alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid | | Authors: | Liu, W, Lyu, Q, Zhang, K. | | Deposit date: | 2020-04-26 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into the substrate-binding cleft of AlyF reveal the first long-chain alginate-binding mode.
Acta Crystallogr D Struct Biol, 77, 2021
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6G6O
 | | Crystal structure of the computationally designed Ika8 protein: crystal packing No.1 in P63 | | Descriptor: | GLYCEROL, Ika8 | | Authors: | Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D. | | Deposit date: | 2018-04-01 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
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5E0G
 | | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (17-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
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8K9G
 | | Cryo-EM structure of Crt-SPARTA-gRNA-tDNA dimer (conformation-1) | | Descriptor: | DNA (45-mer), Piwi domain-containing protein, RNA (5'-R(P*UP*GP*AP*GP*GP*UP*AP*GP*UP*AP*GP*GP*UP*UP*GP*UP*AP*UP*AP*GP*U)-3'), ... | | Authors: | Gao, X, Shang, K, Zhu, K, Wang, L, Mu, Z, Fu, X, Yu, X, Qin, B, Zhu, H, Ding, W, Cui, S. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-18 | | Last modified: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (3.49 Å) | | Cite: | Nucleic-acid-triggered NADase activation of a short prokaryotic Argonaute.
Nature, 625, 2024
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5E0J
 | | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
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5E0H
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (18-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate, GLYCEROL, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
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7YHN
 | | ANTI-TUMOR AGENT Y48 IN COMPLEX WITH TUBULIN | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Du, T, Ji, M, Hou, Z, Lin, S, Zhang, J, Wu, D, Zhang, K, Lu, D, Xu, H, Chen, X. | | Deposit date: | 2022-07-14 | | Release date: | 2023-07-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Optimization of Benzamide Derivatives as Potent and Orally Active Tubulin Inhibitors Targeting the Colchicine Binding Site.
J.Med.Chem., 65, 2022
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5EWP
 | | ARO (armadillo repeats only protein) from Plasmodium falciparum | | Descriptor: | ARO (armadillo repeats only protein) | | Authors: | Brown, C, Zhang, K, Emery, J, Prusty, D, Wetzel, J, Heincke, D, Gilberger, T, Junop, M. | | Deposit date: | 2015-11-20 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ARO (armadillo repeats only protein) from Plasmodium falciparum
To Be Published
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