6FNX
 
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 | | Descriptor: | 1,2-ETHANEDIOL, 7-ethyl-3-(phenylmethyl)purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-05 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
|
|
7AM5
 | |
3J7N
 | | Virus model of brome mosaic virus (second half data set) | | Descriptor: | Capsid protein | | Authors: | Wang, Z, Hryc, C, Bammes, B, Afonine, P.V, Jakana, J, Chen, D.H, Liu, X, Baker, M.L, Kao, C, Ludtke, S.J, Schmid, M.F, Adams, P.D, Chiu, W. | | Deposit date: | 2014-07-18 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | An atomic model of brome mosaic virus using direct electron detection and real-space optimization.
Nat Commun, 5, 2014
|
|
3J7L
 | | Full virus map of brome mosaic virus | | Descriptor: | Capsid protein | | Authors: | Wang, Z, Hryc, C, Bammes, B, Afonine, P.V, Jakana, J, Chen, D.H, Liu, X, Baker, M.L, Kao, C, Ludtke, S.J, Schmid, M.F, Adams, P.D, Chiu, W. | | Deposit date: | 2014-07-18 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | An atomic model of brome mosaic virus using direct electron detection and real-space optimization.
Nat Commun, 5, 2014
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
8ATJ
 | | Crystal Structure of Shank2-SAM domain | | Descriptor: | CHLORIDE ION, FORMIC ACID, Isoform 4 of SH3 and multiple ankyrin repeat domains protein 2, ... | | Authors: | Bento, I, Gracia Alai, M, Kreienkamp, J.-H. | | Deposit date: | 2022-08-23 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Structural deficits in key domains of Shank2 lead to alterations in postsynaptic nanoclusters and to a neurodevelopmental disorder in humans.
Mol Psychiatry, 2022
|
|
8B10
 | | Crystal Structure of Shank2-SAM mutant domain - L1800W | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bento, I, Gracia Alai, M, Kreienkamp, J.-H. | | Deposit date: | 2022-09-08 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural deficits in key domains of Shank2 lead to alterations in postsynaptic nanoclusters and to a neurodevelopmental disorder in humans.
Mol Psychiatry, 2022
|
|
6WL7
 | | Cryo-EM of Form 2 like peptide filament, 29-20-2 | | Descriptor: | peptide 29-20-2 | | Authors: | Wang, F, Gnewou, O.M, Modlin, C, Egelman, E.H, Conticello, V.P. | | Deposit date: | 2020-04-18 | | Release date: | 2020-12-02 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural analysis of cross alpha-helical nanotubes provides insight into the designability of filamentous peptide nanomaterials.
Nat Commun, 12, 2021
|
|
7AM3
 | | Crystal structure of Peptiligase mutant - M222P | | Descriptor: | GLYCEROL, SULFATE ION, Subtilisin BPN' | | Authors: | Rozeboom, H.J, Janssen, D.J. | | Deposit date: | 2020-10-08 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | From thiol-subtilisin to omniligase: Design and structure of a broadly applicable peptide ligase.
Comput Struct Biotechnol J, 19, 2021
|
|
7AM6
 | |
7AM8
 | | Crystal structure of Omniligase mutant W189F | | Descriptor: | ACRYLIC ACID, CHLORIDE ION, HISTIDINE, ... | | Authors: | Rozeboom, H.J, Janssen, D.J. | | Deposit date: | 2020-10-08 | | Release date: | 2021-02-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | From thiol-subtilisin to omniligase: Design and structure of a broadly applicable peptide ligase.
Comput Struct Biotechnol J, 19, 2021
|
|
7AM4
 | |
7AM7
 | |
5K2H
 | |
