7JZU
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4C52
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![BU of 4c52 by Molmil](/molmil-images/mine/4c52) | Crystal structure of Bcl-xL in complex with benzoylurea compound (39b) | Descriptor: | (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | Deposit date: | 2013-09-10 | Release date: | 2014-02-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.049 Å) | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization. J.Med.Chem., 57, 2014
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8OYS
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![BU of 8oys by Molmil](/molmil-images/mine/8oys) | De novo designed TIM barrel fold TBF_24 | Descriptor: | CHLORIDE ION, De novo designed TIM-barrel | Authors: | Pacesa, M, Correia, B.E. | Deposit date: | 2023-05-05 | Release date: | 2023-10-18 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Computational design of soluble and functional membrane protein analogues. Nature, 631, 2024
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8OYY
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![BU of 8oyy by Molmil](/molmil-images/mine/8oyy) | De novo designed soluble GPCR-like fold GLF_32 | Descriptor: | CHLORIDE ION, De novo designed soluble GPCR-like protein, POTASSIUM ION | Authors: | Pacesa, M, Correia, B.E. | Deposit date: | 2023-05-05 | Release date: | 2023-10-18 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Computational design of soluble and functional membrane protein analogues. Nature, 631, 2024
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4C5D
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![BU of 4c5d by Molmil](/molmil-images/mine/4c5d) | Crystal structure of Bcl-xL in complex with benzoylurea compound (42) | Descriptor: | (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | Deposit date: | 2013-09-11 | Release date: | 2014-02-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization. J.Med.Chem., 57, 2014
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8URE
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8BFE
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![BU of 8bfe by Molmil](/molmil-images/mine/8bfe) | A dimeric de novo coiled-coil assembly: PK-2 (CC-TypeN-LaUbUcLd) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, CC-TypeN-LaUbUcLd, ... | Authors: | Kumar, P, Paterson, N.G, Woolfson, D.N. | Deposit date: | 2022-10-25 | Release date: | 2022-11-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | De novo design of discrete, stable 3 10 -helix peptide assemblies. Nature, 607, 2022
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6TWB
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6TWC
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8TCG
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![BU of 8tcg by Molmil](/molmil-images/mine/8tcg) | Integrin alpha-v beta-6 in complex with minibinder B6_BP_dslf | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Integrin alpha-V heavy chain, ... | Authors: | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | Deposit date: | 2023-06-30 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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8J98
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![BU of 8j98 by Molmil](/molmil-images/mine/8j98) | A near-infrared fluorescent protein of de novo backbone design | Descriptor: | 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, FORMIC ACID, GLYCEROL, ... | Authors: | Hu, X, Xu, Y. | Deposit date: | 2023-05-02 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | De novo backbone design for monomerization of near-infrared fluorescent protein To Be Published
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4N5R
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![BU of 4n5r by Molmil](/molmil-images/mine/4n5r) | Hen egg-white lysozyme phased using free-electron laser data | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, GADOLINIUM ATOM, Lysozyme C | Authors: | Barends, T.R.M, Foucar, L, Botha, S, Doak, R.B, Shoeman, R.L, Nass, K, Koglin, J.E, Williams, G.J, Boutet, S, Messerschmidt, M, Schlichting, I. | Deposit date: | 2013-10-10 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | De novo protein crystal structure determination from X-ray free-electron laser data. Nature, 505, 2014
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8TCF
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![BU of 8tcf by Molmil](/molmil-images/mine/8tcf) | Integrin alpha-v beta-8 in complex with minibinder B8_BP_dsulf | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | Deposit date: | 2023-06-30 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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5A6O
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![BU of 5a6o by Molmil](/molmil-images/mine/5a6o) | Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) | Descriptor: | DEATH-ASSOCIATED PROTEIN KINASE 3, GLYCEROL, S-1,2-PROPANEDIOL | Authors: | Rodrigues, T, Reker, D, Welin, M, Caldera, M, Brunner, C, Gabernet, G, Schneider, P, Walse, B, Schneider, G. | Deposit date: | 2015-06-30 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | De Novo Fragment Design for Drug Discovery and Chemical Biology. Angew.Chem.Int.Ed.Engl., 54, 2015
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8UB3
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![BU of 8ub3 by Molmil](/molmil-images/mine/8ub3) | DpHF7 filament | Descriptor: | DpHF7 filament | Authors: | Lynch, E.M, Farrell, D, Shen, H, Kollman, J.M, DiMaio, F, Baker, D. | Deposit date: | 2023-09-22 | Release date: | 2024-04-10 | Last modified: | 2024-08-07 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | De novo design of pH-responsive self-assembling helical protein filaments. Nat Nanotechnol, 19, 2024
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8UAO
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![BU of 8uao by Molmil](/molmil-images/mine/8uao) | DpHF18 filament | Descriptor: | DpHF18 | Authors: | Lynch, E.M, Shen, H, Kollman, J.M, Baker, D. | Deposit date: | 2023-09-21 | Release date: | 2024-04-10 | Last modified: | 2024-08-07 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | De novo design of pH-responsive self-assembling helical protein filaments. Nat Nanotechnol, 19, 2024
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8UBG
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![BU of 8ubg by Molmil](/molmil-images/mine/8ubg) | DpHF19 filament | Descriptor: | DpHF19,Green fluorescent protein (Fragment) | Authors: | Lynch, E.M, Shen, H, Kollman, J.M, Baker, D. | Deposit date: | 2023-09-22 | Release date: | 2024-04-10 | Last modified: | 2024-08-07 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | De novo design of pH-responsive self-assembling helical protein filaments. Nat Nanotechnol, 19, 2024
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5A6N
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![BU of 5a6n by Molmil](/molmil-images/mine/5a6n) | Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with compound 2 | Descriptor: | 5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE, DEATH-ASSOCIATED PROTEIN KINASE 3, GLYCEROL, ... | Authors: | Rodrigues, T, Reker, D, Welin, M, Caldera, M, Brunner, C, Gabernet, G, Schneider, P, Walse, B, Schneider, G. | Deposit date: | 2015-06-30 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | De Novo Fragment Design for Drug Discovery and Chemical Biology. Angew.Chem.Int.Ed.Engl., 54, 2015
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1Z70
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![BU of 1z70 by Molmil](/molmil-images/mine/1z70) | 1.15A resolution structure of the formylglycine generating enzyme FGE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, C-alpha-formyglycine-generating enzyme, ... | Authors: | Rudolph, M.G. | Deposit date: | 2005-03-23 | Release date: | 2005-07-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | De novo calcium/sulfur SAD phasing of the human formylglycine-generating enzyme using in-house data. Acta Crystallogr.,Sect.D, 61, 2005
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7XYQ
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![BU of 7xyq by Molmil](/molmil-images/mine/7xyq) | Crystal strucutre of PD-L1 and the computationally designed DBL1_03 protein binder | Descriptor: | ARGININE, CD274 molecule, DBL1_03 | Authors: | Liu, K, Xu, Z, Han, P, Pacesa, M, Gao, G.F, Chai, Y, Tan, S. | Deposit date: | 2022-06-02 | Release date: | 2023-04-12 | Last modified: | 2023-05-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | De novo design of protein interactions with learned surface fingerprints. Nature, 617, 2023
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4AF0
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![BU of 4af0 by Molmil](/molmil-images/mine/4af0) | Crystal structure of cryptococcal inosine monophosphate dehydrogenase | Descriptor: | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE, INOSINIC ACID, MYCOPHENOLIC ACID, ... | Authors: | Valkov, E, Stamp, A, Morrow, C.A, Kobe, B, Fraser, J.A. | Deposit date: | 2012-01-15 | Release date: | 2012-10-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | De Novo GTP Biosynthesis is Critical for Virulence of the Fungal Pathogen Cryptococcus Neoformans Plos Pathog., 8, 2012
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6N80
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![BU of 6n80 by Molmil](/molmil-images/mine/6n80) | S. aureus ClpP bound to anti-4a | Descriptor: | ATP-dependent Clp protease proteolytic subunit, N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide | Authors: | Lee, R.E, Griffith, E.C. | Deposit date: | 2018-11-28 | Release date: | 2019-06-26 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX. J.Med.Chem., 62, 2019
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8W0Q
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![BU of 8w0q by Molmil](/molmil-images/mine/8w0q) | Pembrolizumab CDR-H3 Loop Mimic | Descriptor: | Pembrolizumab CDR-H3 Loop Mimic | Authors: | Feig, M, Roche, S.P. | Deposit date: | 2024-02-14 | Release date: | 2024-07-03 | Last modified: | 2024-07-31 | Method: | SOLUTION NMR | Cite: | De Novo Synthesis and Structural Elucidation of CDR-H3 Loop Mimics. Acs Chem.Biol., 19, 2024
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2KI0
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![BU of 2ki0 by Molmil](/molmil-images/mine/2ki0) | NMR Structure of a de novo designed beta alpha beta | Descriptor: | DS119 | Authors: | Liang, H, Chen, H, Fan, K, Wei, P, Guo, X, Jin, C, Zeng, C, Tang, C, Lai, L. | Deposit date: | 2009-04-18 | Release date: | 2009-10-20 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | De novo design of a beta alpha beta motif. Angew.Chem.Int.Ed.Engl., 48, 2009
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4FIC
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![BU of 4fic by Molmil](/molmil-images/mine/4fic) | |