2O11
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2O12
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3FZN
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![BU of 3fzn by Molmil](/molmil-images/mine/3fzn) | Intermediate analogue in benzoylformate decarboxylase | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, CHLORIDE ION, ... | Authors: | Bruning, M, Berheide, M, Meyer, D, Golbik, R, Bartunik, H, Liese, A, Tittmann, K. | Deposit date: | 2009-01-26 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural and kinetic studies on native intermediates and an intermediate analogue in benzoylformate decarboxylase reveal a least motion mechanism with an unprecedented short-lived predecarboxylation intermediate. Biochemistry, 48, 2009
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2QHF
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![BU of 2qhf by Molmil](/molmil-images/mine/2qhf) | Mycobacterium tuberculosis Chorismate synthase in complex with NCA | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Bruning, M, Bourenkov, G.P, Strizhov, N.I, Bartunik, H.D. | Deposit date: | 2007-07-02 | Release date: | 2008-07-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Mycobacterium tuberculosis Chorismate synthase in complex with NCA To be Published
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4DZN
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![BU of 4dzn by Molmil](/molmil-images/mine/4dzn) | A de novo designed Coiled Coil CC-pIL | Descriptor: | COILED-COIL PEPTIDE CC-PIL | Authors: | Bruning, M, Thomson, A.R, Zaccai, N.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2012-03-01 | Release date: | 2012-08-29 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | A basis set of de novo coiled-coil Peptide oligomers for rational protein design and synthetic biology. ACS Synth Biol, 1, 2012
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4DZM
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![BU of 4dzm by Molmil](/molmil-images/mine/4dzm) | A de novo designed Coiled Coil CC-Di | Descriptor: | COILED-COIL PEPTIDE CC-DI | Authors: | Bruning, M, Thomson, A.R, Zaccai, N.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2012-03-01 | Release date: | 2012-08-29 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | A basis set of de novo coiled-coil Peptide oligomers for rational protein design and synthetic biology. ACS Synth Biol, 1, 2012
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3GBR
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![BU of 3gbr by Molmil](/molmil-images/mine/3gbr) | Anthranilate phosphoribosyl-transferase (TRPD) double mutant D83G F149S from S. solfataricus | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Anthranilate phosphoribosyltransferase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bruning, M, Schlee, S, Deuss, M, Ivens, A, Mayans, O, Sterner, R. | Deposit date: | 2009-02-20 | Release date: | 2009-12-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Activation of anthranilate phosphoribosyltransferase from Sulfolobus solfataricus by removal of magnesium inhibition and acceleration of product release Biochemistry, 48, 2009
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4DZL
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![BU of 4dzl by Molmil](/molmil-images/mine/4dzl) | A de novo designed Coiled Coil CC-Tri | Descriptor: | COILED-COIL PEPTIDE CC-TRI | Authors: | Bruning, M, Thomson, A.R, Zaccai, N.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2012-03-01 | Release date: | 2012-08-29 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A basis set of de novo coiled-coil Peptide oligomers for rational protein design and synthetic biology. ACS Synth Biol, 1, 2012
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4DZK
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![BU of 4dzk by Molmil](/molmil-images/mine/4dzk) | A de novo designed Coiled Coil CC-Tri-N13 | Descriptor: | CHLORIDE ION, COILED-COIL PEPTIDE CC-TRI-N13 | Authors: | Bruning, M, Thomson, A.R, Zaccai, N.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2012-03-01 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | A basis set of de novo coiled-coil Peptide oligomers for rational protein design and synthetic biology. ACS Synth Biol, 1, 2012
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2BJB
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![BU of 2bjb by Molmil](/molmil-images/mine/2bjb) | Mycobacterium Tuberculosis Epsp Synthase In Unliganded State | Descriptor: | 3-PHOSPHOSHIKIMATE 1-CARBOXYVINYLTRANSFERASE, ACETATE ION, SODIUM ION | Authors: | Bourenkov, G.P, Kachalova, G.S, Strizhov, N, Bruning, M, Vagin, A, Bartunik, H.D. | Deposit date: | 2005-02-01 | Release date: | 2006-03-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mycobacterium Tuberculosis Epsp Synthase in Unliganded State To be Published
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2JA2
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![BU of 2ja2 by Molmil](/molmil-images/mine/2ja2) | Mycobacterium tuberculosis glutamyl-tRNA synthetase | Descriptor: | ACETATE ION, CHLORIDE ION, GLUTAMYL-TRNA SYNTHETASE | Authors: | Bourenkov, G.P, Strizhov, N, Shkolnaya, L.A, Bruning, M, Bartunik, H.D. | Deposit date: | 2006-11-20 | Release date: | 2008-10-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural Basis for Discriminating or Non-Discriminating Functioning of Glutamyl-tRNA Synthetases To be Published
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3RA3
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![BU of 3ra3 by Molmil](/molmil-images/mine/3ra3) | Crystal structure of a section of a de novo design gigaDalton protein fibre | Descriptor: | SODIUM ION, p1c, p2f | Authors: | Zaccai, N.R, Sharp, T.H, Bruning, M, Woolfson, D.N, Brady, R.L. | Deposit date: | 2011-03-27 | Release date: | 2012-08-08 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Cryo-transmission electron microscopy structure of a gigadalton peptide fiber of de novo design Proc.Natl.Acad.Sci.USA, 109, 2012
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1A54
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![BU of 1a54 by Molmil](/molmil-images/mine/1a54) | PHOSPHATE-BINDING PROTEIN MUTANT A197C LABELLED WITH A COUMARIN FLUOROPHORE AND BOUND TO DIHYDROGENPHOSPHATE ION | Descriptor: | DIHYDROGENPHOSPHATE ION, N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE, Phosphate-binding protein PstS | Authors: | Hirshberg, M, Henrick, K, Lloyd-Haire, L, Vasisht, N, Brune, M, Corrie, J.E.T, Webb, M.R. | Deposit date: | 1998-02-19 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of phosphate binding protein labeled with a coumarin fluorophore, a probe for inorganic phosphate. Biochemistry, 37, 1998
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1A55
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![BU of 1a55 by Molmil](/molmil-images/mine/1a55) | PHOSPHATE-BINDING PROTEIN MUTANT A197C | Descriptor: | DIHYDROGENPHOSPHATE ION, PHOSPHATE-BINDING PROTEIN | Authors: | Hirshberg, M, Henrick, K, Lloyd-Haire, L, Vasisht, N, Brune, M, Corrie, J.E.T, Webb, M.R. | Deposit date: | 1998-02-19 | Release date: | 1998-10-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of phosphate binding protein labeled with a coumarin fluorophore, a probe for inorganic phosphate. Biochemistry, 37, 1998
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6TNC
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![BU of 6tnc by Molmil](/molmil-images/mine/6tnc) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TN9
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![BU of 6tn9 by Molmil](/molmil-images/mine/6tn9) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TND
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![BU of 6tnd by Molmil](/molmil-images/mine/6tnd) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TNB
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![BU of 6tnb by Molmil](/molmil-images/mine/6tnb) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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3R4H
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3PNY
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3PNV
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3R3K
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![BU of 3r3k by Molmil](/molmil-images/mine/3r3k) | Crystal structure of a parallel 6-helix coiled coil | Descriptor: | 1,2-ETHANEDIOL, CChex-Phi22 helix, CHLORIDE ION, ... | Authors: | Zaccai, N.R, Chi, B.H.C, Woolfson, D.N, Brady, R.L. | Deposit date: | 2011-03-16 | Release date: | 2011-11-16 | Last modified: | 2011-11-30 | Method: | X-RAY DIFFRACTION (2.2009 Å) | Cite: | A de novo peptide hexamer with a mutable channel. Nat.Chem.Biol., 7, 2011
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3R46
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![BU of 3r46 by Molmil](/molmil-images/mine/3r46) | Crystal structure of a parallel 6-helix coiled coil CC-hex-D24 | Descriptor: | CHLORIDE ION, GLYCEROL, SODIUM ION, ... | Authors: | Zaccai, N.R, Chi, B.H.C, Woolfson, D.N, Brady, R.L. | Deposit date: | 2011-03-17 | Release date: | 2011-11-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | A de novo peptide hexamer with a mutable channel. Nat.Chem.Biol., 7, 2011
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3R4A
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3R48
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![BU of 3r48 by Molmil](/molmil-images/mine/3r48) | Crystal structure of a hetero-hexamer coiled coil | Descriptor: | GLYCEROL, coiled coil helix W22-L24H, coiled coil helix Y15-L24D | Authors: | Zaccai, N.R, Chi, B.H.C, Woolfson, D.N, Brady, R.L. | Deposit date: | 2011-03-17 | Release date: | 2011-11-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.0011 Å) | Cite: | A de novo peptide hexamer with a mutable channel. Nat.Chem.Biol., 7, 2011
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