3MIS
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![BU of 3mis by Molmil](/molmil-images/mine/3mis) | I-MsoI re-designed for altered DNA cleavage specificity (-8G) | Descriptor: | CALCIUM ION, DNA (5'-D(*CP*GP*GP*AP*GP*CP*TP*GP*TP*CP*TP*CP*AP*CP*GP*AP*CP*GP*TP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*GP*AP*CP*GP*TP*CP*GP*TP*GP*AP*GP*AP*CP*AP*GP*CP*TP*CP*CP*G)-3'), ... | Authors: | Taylor, G.K, Stoddard, B.L. | Deposit date: | 2010-04-12 | Release date: | 2010-05-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Computational reprogramming of homing endonuclease specificity at multiple adjacent base pairs. Nucleic Acids Res., 38, 2010
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7O3Q
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![BU of 7o3q by Molmil](/molmil-images/mine/7o3q) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-041 | Descriptor: | 14-3-3 protein sigma, 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide, CHLORIDE ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-04-02 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7O5O
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![BU of 7o5o by Molmil](/molmil-images/mine/7o5o) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-165 | Descriptor: | 14-3-3 protein sigma, 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide, CALCIUM ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-04-09 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7O5A
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![BU of 7o5a by Molmil](/molmil-images/mine/7o5a) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-158 | Descriptor: | 14-3-3 protein sigma, 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde, CHLORIDE ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-04-08 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7O6G
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![BU of 7o6g by Molmil](/molmil-images/mine/7o6g) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-176 | Descriptor: | 14-3-3 protein sigma, 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde, CALCIUM ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-04-11 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7O5X
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![BU of 7o5x by Molmil](/molmil-images/mine/7o5x) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-173 | Descriptor: | 14-3-3 protein sigma, 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde, CALCIUM ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-04-09 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7O6I
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![BU of 7o6i by Molmil](/molmil-images/mine/7o6i) | |
7NRK
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![BU of 7nrk by Molmil](/molmil-images/mine/7nrk) | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1002F1 | Descriptor: | 14-3-3 protein sigma, 4-(4-methylimidazol-1-yl)benzaldehyde, CALCIUM ION, ... | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | Deposit date: | 2021-03-04 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc., 143, 2021
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7NRL
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![BU of 7nrl by Molmil](/molmil-images/mine/7nrl) | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1032 | Descriptor: | 14-3-3 protein sigma, 2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | Deposit date: | 2021-03-04 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc., 143, 2021
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6FN5
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![BU of 6fn5 by Molmil](/molmil-images/mine/6fn5) | |
6DRW
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![BU of 6drw by Molmil](/molmil-images/mine/6drw) | |
6DTS
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![BU of 6dts by Molmil](/molmil-images/mine/6dts) | Maltotetraose bound T. maritima MalE2 | Descriptor: | alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, maltose-binding protein MalE2 | Authors: | Cuneo, M.J, Shukla, S. | Deposit date: | 2018-06-18 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Differential Substrate Recognition by Maltose Binding Proteins Influenced by Structure and Dynamics. Biochemistry, 57, 2018
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6DGP
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6DH4
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![BU of 6dh4 by Molmil](/molmil-images/mine/6dh4) | Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass1 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.943 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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7NW2
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![BU of 7nw2 by Molmil](/molmil-images/mine/7nw2) | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | Deposit date: | 2021-03-16 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor. Cell Chem Biol, 28, 2021
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6DTR
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![BU of 6dtr by Molmil](/molmil-images/mine/6dtr) | Apo T. maritima MalE3 | Descriptor: | SULFATE ION, maltose-binding protein MalE3 | Authors: | Cuneo, M.J, Shukla, S. | Deposit date: | 2018-06-18 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Differential Substrate Recognition by Maltose Binding Proteins Influenced by Structure and Dynamics. Biochemistry, 57, 2018
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1AHW
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![BU of 1ahw by Molmil](/molmil-images/mine/1ahw) | A COMPLEX OF EXTRACELLULAR DOMAIN OF TISSUE FACTOR WITH AN INHIBITORY FAB (5G9) | Descriptor: | IMMUNOGLOBULIN FAB 5G9 (HEAVY CHAIN), IMMUNOGLOBULIN FAB 5G9 (LIGHT CHAIN), TISSUE FACTOR | Authors: | Huang, M, Syed, R, Stura, E.A, Stone, M.J, Stefanko, R.S, Ruf, W, Edgington, T.S, Wilson, I.A. | Deposit date: | 1997-04-10 | Release date: | 1998-02-25 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The mechanism of an inhibitory antibody on TF-initiated blood coagulation revealed by the crystal structures of human tissue factor, Fab 5G9 and TF.5G9 complex. J.Mol.Biol., 275, 1998
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1ADV
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![BU of 1adv by Molmil](/molmil-images/mine/1adv) | EARLY E2A DNA-BINDING PROTEIN | Descriptor: | ADENOVIRUS SINGLE-STRANDED DNA-BINDING PROTEIN, ZINC ION | Authors: | Kanellopoulos, P.N, Tsernoglou, D, Van Der Vliet, P.C, Tucker, P.A. | Deposit date: | 1995-05-12 | Release date: | 1996-06-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Alternative arrangements of the protein chain are possible for the adenovirus single-stranded DNA binding protein. J.Mol.Biol., 257, 1996
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1UDD
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![BU of 1udd by Molmil](/molmil-images/mine/1udd) | TenA homologue protein from P.horikoshii OT3 | Descriptor: | transcriptional regulator | Authors: | Itou, H, Yao, M, Watanabe, N, Tanaka, I. | Deposit date: | 2003-04-28 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure analysis of PH1161 protein, a transcriptional activator TenA homologue from the hyperthermophilic archaeon Pyrococcus horikoshii. Acta Crystallogr.,Sect.D, 60, 2004
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6FMF
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![BU of 6fmf by Molmil](/molmil-images/mine/6fmf) | Neuropilin-1 b1 domain in complex with EG01377; 2.8 Angstrom structure | Descriptor: | (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid, Neuropilin-1, trifluoroacetic acid | Authors: | Yelland, T, Djordjevic, S, Selwood, D, Zachary, I, Frankel, P. | Deposit date: | 2018-01-31 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.811 Å) | Cite: | Small Molecule Neuropilin-1 Antagonists Combine Antiangiogenic and Antitumor Activity with Immune Modulation through Reduction of Transforming Growth Factor Beta (TGF beta ) Production in Regulatory T-Cells. J. Med. Chem., 61, 2018
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1C5F
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![BU of 1c5f by Molmil](/molmil-images/mine/1c5f) | CRYSTAL STRUCTURE OF THE CYCLOPHILIN-LIKE DOMAIN FROM BRUGIA MALAYI COMPLEXED WITH CYCLOSPORIN A | Descriptor: | CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE 1 | Authors: | Ellis, P.J, Carlow, C.K.S, Ma, D, Kuhn, P. | Deposit date: | 1999-11-22 | Release date: | 1999-12-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Crystal Structure of the Complex of Brugia Malayi Cyclophilin and Cyclosporin A. Biochemistry, 39, 2000
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1C9B
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1ROS
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![BU of 1ros by Molmil](/molmil-images/mine/1ros) | Crystal structure of MMP-12 complexed to 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl-4-(4-ethoxy[1,1-biphenyl]-4-yl)-4-oxobutanoic acid | Descriptor: | 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | Authors: | Morales, R, Perrier, S, Florent, J.M, Beltra, J, Dufour, S, De Mendez, I, Manceau, P, Tertre, A, Moreau, F, Compere, D, Dublanchet, A.C, O'Gara, M. | Deposit date: | 2003-12-02 | Release date: | 2004-12-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of novel non-peptidic, non-zinc chelating inhibitors bound to MMP-12. J.Mol.Biol., 341, 2004
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6FTS
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![BU of 6fts by Molmil](/molmil-images/mine/6fts) | TETR(D) N82A MUTANT IN COMPLEX WITH PEG4 | Descriptor: | CHLORIDE ION, TETRAETHYLENE GLYCOL, Tetracycline repressor protein class D | Authors: | Hinrichs, W, Palm, G.J, Berndt, L, Girbardt, B. | Deposit date: | 2018-02-23 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Thermodynamics, cooperativity and stability of the tetracycline repressor (TetR) upon tetracycline binding. Biochim Biophys Acta Proteins Proteom, 1868, 2020
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7OR3
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![BU of 7or3 by Molmil](/molmil-images/mine/7or3) | Ternary complex of 14-3-3 sigma, NotchpS1917 phosphopeptide, and WQ136 | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Centorrino, F, Wu, Q, Ottmann, C. | Deposit date: | 2021-06-04 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove To Be Published
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