5U6Q
 
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5U17
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5U2V
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5AGR
 | | Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP | | Descriptor: | 1,2-ETHANEDIOL, 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine, LEUCINE, ... | | Authors: | Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J. | | Deposit date: | 2015-02-03 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
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5U1R
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5RG7
 | | Crystal Structure of Kemp Eliminase HG3.14 in unbound state, 277K | | Descriptor: | Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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4Z93
 | | BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2015-04-09 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Structure-Based Design of gamma-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5VFI
 | | Bruton's tyrosine kinase (BTK) with GDC-0853 | | Descriptor: | 1,2-ETHANEDIOL, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, SULFATE ION, ... | | Authors: | Steinbacher, S, Eigenbrot, C. | | Deposit date: | 2017-04-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
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5RGF
 | | Crystal Structure of Kemp Eliminase HG4 with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RGD
 | | Crystal Structure of Kemp Eliminase HG3.14 with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3.14, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RG4
 | | Crystal Structure of Kemp Eliminase HG3 in unbound state, 277K | | Descriptor: | ACETATE ION, Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RGE
 | | Crystal Structure of Kemp Eliminase HG3.17 with bound transition state analog, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3 | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RG9
 | | Crystal Structure of Kemp Eliminase HG4 in unbound state, 277K | | Descriptor: | ACETATE ION, Kemp Eliminase HG4, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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6JV3
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5RG8
 | | Crystal Structure of Kemp Eliminase HG3.17 in unbound state, 277K | | Descriptor: | ACETATE ION, Kemp Eliminase HG3 | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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6JV5
 | | Crystal structure of 5-methylcytosine containing decamer dsDNA | | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*(5CM)P*GP*CP*TP*GP*G)-3') | | Authors: | Zhang, L, Wang, Y.X. | | Deposit date: | 2019-04-15 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Thymine DNA glycosylase recognizes the geometry alteration of minor grooves induced by 5-formylcytosine and 5-carboxylcytosine.
Chem Sci, 10, 2019
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5RG6
 | | Crystal Structure of Kemp Eliminase HG3.7 in unbound state, 277K | | Descriptor: | Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RGB
 | | Crystal Structure of Kemp Eliminase HG3.3b with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3.3b, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RG5
 | | Crystal Structure of Kemp Eliminase HG3.3b in unbound state, 277K | | Descriptor: | ACETATE ION, Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RGC
 | | Crystal Structure of Kemp Eliminase HG3.7 with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RGA
 | | Crystal Structure of Kemp Eliminase HG3 with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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7YKJ
 | | Omicron RBDs bound with P3E6 Fab (one up and one down) | | Descriptor: | P3E6 heavy chain, P3E6 light chain, Spike glycoprotein | | Authors: | Tang, B, Dang, S. | | Deposit date: | 2022-07-22 | | Release date: | 2022-12-28 | | Last modified: | 2023-01-18 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into broadly neutralizing antibodies elicited by hybrid immunity against SARS-CoV-2.
Emerg Microbes Infect, 12, 2023
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8SQO
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8SQR
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8CZX
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},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, ... | | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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