7FBC
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![BU of 7fbc by Molmil](/molmil-images/mine/7fbc) | De novo design protein D22 with MBP tag | Descriptor: | Maltodextrin-binding protein,De novo design protein D22 | Authors: | Bin, H. | Deposit date: | 2021-07-09 | Release date: | 2021-12-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A backbone-centred energy function of neural networks for protein design. Nature, 602, 2022
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5HKF
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![BU of 5hkf by Molmil](/molmil-images/mine/5hkf) | Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with 5-phospho-alpha-D-ribosyl 1-diphosphate (PRPP) | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Orotate phosphoribosyltransferase | Authors: | Donini, S, Ferraris, D.M, Bolognesi, G, Rizzi, M. | Deposit date: | 2016-01-14 | Release date: | 2017-01-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural investigations on orotate phosphoribosyltransferase from Mycobacterium tuberculosis, a key enzyme of the de novo pyrimidine biosynthesis. Sci Rep, 7, 2017
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5HKL
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5HKI
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![BU of 5hki by Molmil](/molmil-images/mine/5hki) | Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with Fe(III) dicitrate | Descriptor: | Iron(III) dicitrate, Orotate phosphoribosyltransferase | Authors: | Donini, S, Ferraris, D.M, Bolognesi, G, Rizzi, M. | Deposit date: | 2016-01-14 | Release date: | 2017-01-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural investigations on orotate phosphoribosyltransferase from Mycobacterium tuberculosis, a key enzyme of the de novo pyrimidine biosynthesis. Sci Rep, 7, 2017
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6TJ1
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![BU of 6tj1 by Molmil](/molmil-images/mine/6tj1) | Crystal structure of a de novo designed hexameric helical-bundle protein | Descriptor: | De novo designed WSHC6, purification tag | Authors: | Xu, C, Pei, X.Y, Luisi, B.F, Baker, D. | Deposit date: | 2019-11-23 | Release date: | 2020-04-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Computational design of transmembrane pores. Nature, 585, 2020
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6FMV
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![BU of 6fmv by Molmil](/molmil-images/mine/6fmv) | IMISX-EP of Hg-BacA soaking SIRAS | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CITRATE ANION, ... | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | Deposit date: | 2018-02-02 | Release date: | 2018-09-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination. Commun Biol, 1, 2018
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6FMX
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![BU of 6fmx by Molmil](/molmil-images/mine/6fmx) | IMISX-EP of W-PgpB | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Phosphatidylglycerophosphatase B, TUNGSTATE(VI)ION | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | Deposit date: | 2018-02-02 | Release date: | 2018-09-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination. Commun Biol, 1, 2018
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6Q2F
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![BU of 6q2f by Molmil](/molmil-images/mine/6q2f) | Structure of Rhamnosidase from Novosphingobium sp. PP1Y | Descriptor: | Glycoside hydrolase family protein, SODIUM ION | Authors: | Terry, B, Ha, J, Izzo, V, Sazinsky, M.H. | Deposit date: | 2019-08-07 | Release date: | 2019-11-27 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (2.20000076 Å) | Cite: | The crystal structure and insight into the substrate specificity of the alpha-L rhamnosidase RHA-P from Novosphingobium sp. PP1Y. Arch.Biochem.Biophys., 679, 2019
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5KB0
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![BU of 5kb0 by Molmil](/molmil-images/mine/5kb0) | Crystal Structure of a Tris-thiolate Pb(II) Complex in a de Novo Three-stranded Coiled Coil Peptide | Descriptor: | CHLORIDE ION, LEAD (II) ION, Pb(II)Zn(II)(GRAND Coil Ser-L16CL30H)3+, ... | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2016-06-02 | Release date: | 2016-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins. J.Am.Chem.Soc., 138, 2016
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5K92
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![BU of 5k92 by Molmil](/molmil-images/mine/5k92) | Crystal Structure of an apo Tris-thiolate Binding Site in a de novo Three Stranded Coiled Coil Peptide | Descriptor: | Apo-(CSL16C)3, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2016-05-31 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins. J.Am.Chem.Soc., 138, 2016
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8IJX
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![BU of 8ijx by Molmil](/molmil-images/mine/8ijx) | Cryo-EM structure of the gastric proton pump with bound DQ-18 | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-N-methyl-methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Abe, K, Yokoshima, S, Yoshimori, A. | Deposit date: | 2023-02-28 | Release date: | 2023-08-30 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.08 Å) | Cite: | Deep learning driven de novo drug design based on gastric proton pump structures. Commun Biol, 6, 2023
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8IJW
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![BU of 8ijw by Molmil](/molmil-images/mine/8ijw) | Cryo-EM structure of the gastric proton pump with bound DQ-06 | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Abe, K, Yokoshima, S, Yoshimori, A. | Deposit date: | 2023-02-28 | Release date: | 2023-08-30 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.19 Å) | Cite: | Deep learning driven de novo drug design based on gastric proton pump structures. Commun Biol, 6, 2023
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8IJV
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![BU of 8ijv by Molmil](/molmil-images/mine/8ijv) | Cryo-EM structure of the gastric proton pump with bound DQ-02 | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine, ... | Authors: | Abe, K, Yokoshima, S, Yoshimori, A. | Deposit date: | 2023-02-28 | Release date: | 2023-08-30 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.1 Å) | Cite: | Deep learning driven de novo drug design based on gastric proton pump structures. Commun Biol, 6, 2023
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5D9D
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![BU of 5d9d by Molmil](/molmil-images/mine/5d9d) | Luciferin-regenerating enzyme solved by SAD using synchrotron radiation at room temperature | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Luciferin regenerating enzyme, MAGNESIUM ION, ... | Authors: | Yamashita, K, Pan, D, Okuda, T, Murai, T, Kodan, A, Yamaguchi, T, Gomi, K, Kajiyama, N, Kato, H, Ago, H, Yamamoto, M, Nakatsu, T. | Deposit date: | 2015-08-18 | Release date: | 2015-09-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | An isomorphous replacement method for efficient de novo phasing for serial femtosecond crystallography. Sci Rep, 5, 2015
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5D9C
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![BU of 5d9c by Molmil](/molmil-images/mine/5d9c) | Luciferin-regenerating enzyme solved by SIRAS using XFEL (refined against Hg derivative data) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Luciferin regenerating enzyme, MAGNESIUM ION, ... | Authors: | Yamashita, K, Pan, D, Okuda, T, Murai, T, Kodan, A, Yamaguchi, T, Gomi, K, Kajiyama, N, Kato, H, Ago, H, Yamamoto, M, Nakatsu, T. | Deposit date: | 2015-08-18 | Release date: | 2015-09-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An isomorphous replacement method for efficient de novo phasing for serial femtosecond crystallography. Sci Rep, 5, 2015
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6PLF
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![BU of 6plf by Molmil](/molmil-images/mine/6plf) | Crystal structure of human PHGDH complexed with Compound 1 | Descriptor: | 1,2-ETHANEDIOL, 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid, D-3-phosphoglycerate dehydrogenase | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2019-06-30 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg.Med.Chem.Lett., 29, 2019
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5K7H
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![BU of 5k7h by Molmil](/molmil-images/mine/5k7h) | Crystal structure of AibR in complex with the effector molecule isovaleryl coenzyme A | Descriptor: | CHLORIDE ION, Isovaleryl-coenzyme A, NICKEL (II) ION, ... | Authors: | Bock, T, Volz, C, Mueller, R, Blankenfeldt, W. | Deposit date: | 2016-05-26 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The AibR-isovaleryl coenzyme A regulator and its DNA binding site - a model for the regulation of alternative de novo isovaleryl coenzyme A biosynthesis in Myxococcus xanthus. Nucleic Acids Res., 45, 2017
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5KEZ
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6W3D
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![BU of 6w3d by Molmil](/molmil-images/mine/6w3d) | Rd1NTF2_05 with long sheet | Descriptor: | Rd1NTF2_05 | Authors: | Bick, M.J, Basanta, B, Sankaran, B, Baker, D. | Deposit date: | 2020-03-09 | Release date: | 2020-04-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | An enumerative algorithm for de novo design of proteins with diverse pocket structures. Proc.Natl.Acad.Sci.USA, 117, 2020
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6W3G
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![BU of 6w3g by Molmil](/molmil-images/mine/6w3g) | Rd1NTF2_04 with long sheet | Descriptor: | Rd1NTF2_04 | Authors: | Bick, M.J, Basanta, B, Sankaran, B, Baker, D. | Deposit date: | 2020-03-09 | Release date: | 2020-04-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | An enumerative algorithm for de novo design of proteins with diverse pocket structures. Proc.Natl.Acad.Sci.USA, 117, 2020
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6W3F
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5EOJ
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![BU of 5eoj by Molmil](/molmil-images/mine/5eoj) | |
1U0I
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![BU of 1u0i by Molmil](/molmil-images/mine/1u0i) | IAAL-E3/K3 heterodimer | Descriptor: | IAAL-E3, IAAL-K3 | Authors: | Lindhout, D.A, Litowski, J.R, Mercier, P, Hodges, R.S, Sykes, B.D. | Deposit date: | 2004-07-13 | Release date: | 2004-10-19 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR solution structure of a highly stable de novo heterodimeric coiled-coil Biopolymers, 75, 2004
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1ABZ
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![BU of 1abz by Molmil](/molmil-images/mine/1abz) | ALPHA-T-ALPHA, A DE NOVO DESIGNED PEPTIDE, NMR, 23 STRUCTURES | Descriptor: | ALPHA-T-ALPHA | Authors: | Fezoui, Y, Connolly, P.J, Osterhout, J.J. | Deposit date: | 1997-01-31 | Release date: | 1998-02-04 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | Solution structure of alpha t alpha, a helical hairpin peptide of de novo design. Protein Sci., 6, 1997
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4KVT
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![BU of 4kvt by Molmil](/molmil-images/mine/4kvt) | Crystal structure of a 6-helix coiled coil CC-Hex-L24C | Descriptor: | 6-helix coiled coil CC-Hex-L24C peptide | Authors: | Burton, A.J, Agnew, C, Brady, R.L, Woolfson, D.N. | Deposit date: | 2013-05-23 | Release date: | 2013-08-21 | Last modified: | 2013-09-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Accessibility, Reactivity, and Selectivity of Side Chains within a Channel of de Novo Peptide Assembly. J.Am.Chem.Soc., 135, 2013
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