4YPV
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![BU of 4ypv by Molmil](/molmil-images/mine/4ypv) | High-resolution structure of a metagenome-derived esterase Est8 | Descriptor: | Est8 | Authors: | Pereira, M.R, Maester, C.T, Macedo Lemos, E, Hyvonen, M, Balan, A. | Deposit date: | 2015-03-13 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | From a metagenomic source to a high-resolution structure of a novel alkaline esterase. Appl. Microbiol. Biotechnol., 2017
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6Q38
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![BU of 6q38 by Molmil](/molmil-images/mine/6q38) | The Crystal structure of CK2a bound to P1-C4 | Descriptor: | 3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid, BENZOIC ACID, Casein kinase II subunit alpha, ... | Authors: | Brear, P, Iegre, J, Baker, D, Tan, Y, Sore, H, Donovan, D, Spring, D, Chandra, V, Hyvonen, M. | Deposit date: | 2018-12-03 | Release date: | 2019-04-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Efficient development of stable and highly functionalised peptides targeting the CK2 alpha /CK2 beta protein-protein interaction. Chem Sci, 10, 2019
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6TUU
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![BU of 6tuu by Molmil](/molmil-images/mine/6tuu) | Leishmania infantum Rad51 surrogate LiRadA10 in complex with 5,6,7,8-tetrahydro-2-naphthoic acid | Descriptor: | 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid, CHLORIDE ION, DNA repair and recombination protein RadA, ... | Authors: | Pantelejevs, T, Hyvonen, M. | Deposit date: | 2020-01-08 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development of dedicated crystallographic systems for structure-guided drug discovery To Be Published
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4ZI5
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![BU of 4zi5 by Molmil](/molmil-images/mine/4zi5) | Crystal Structure of Dienelactone Hydrolase-like Promiscuous Phospotriesterase P91 from Metagenomic Libraries | Descriptor: | CHLORIDE ION, MAGNESIUM ION, P91 | Authors: | Colin, P.-Y, Fischer, G, Hyvonen, M, Hollfelder, F. | Deposit date: | 2015-04-27 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Ultrahigh-throughput discovery of promiscuous enzymes by picodroplet functional metagenomics. Nat Commun, 6, 2015
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6H22
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![BU of 6h22 by Molmil](/molmil-images/mine/6h22) | Crystal structure of Mdm2 bound to a stapled peptide | Descriptor: | 12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium, E3 ubiquitin-protein ligase Mdm2, Stapled peptide | Authors: | Wang, X, Sharma, K, Spring, D.R, Hyvonen, M. | Deposit date: | 2018-07-12 | Release date: | 2019-07-31 | Last modified: | 2019-09-11 | Method: | X-RAY DIFFRACTION (2.006 Å) | Cite: | Water-soluble, stable and azide-reactive strained dialkynes for biocompatible double strain-promoted click chemistry. Org.Biomol.Chem., 17, 2019
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4CYR
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![BU of 4cyr by Molmil](/molmil-images/mine/4cyr) | G4 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa | Descriptor: | ARYLSULFATASE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F. | Deposit date: | 2014-04-14 | Release date: | 2015-04-29 | Last modified: | 2019-07-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1LR7
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![BU of 1lr7 by Molmil](/molmil-images/mine/1lr7) | |
5AFG
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![BU of 5afg by Molmil](/molmil-images/mine/5afg) | Structure of the Stapled Peptide Bound to Mdm2 | Descriptor: | 1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE, E3 UBIQUITIN-PROTEIN LIGASE MDM2, STAPLED PEPTIDE | Authors: | Lau, Y.H, Wu, Y, Rossmann, M, de Andrade, P, Tan, Y.S, McKenzie, G.J, Venkitaraman, A.R, Hyvonen, M, Spring, D.R. | Deposit date: | 2015-01-22 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Double Strain-Promoted Macrocyclization for the Rapid Selection of Cell-Active Stapled Peptides. Angew.Chem.Int.Ed.Engl., 54, 2015
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5FOX
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![BU of 5fox by Molmil](/molmil-images/mine/5fox) | HUMANISED MONOMERIC RADA IN COMPLEX WITH FHAA TETRAPEPTIDE | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHAA PEPTIDE, GLYCEROL, ... | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-11-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett., 590, 2016
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5FOW
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![BU of 5fow by Molmil](/molmil-images/mine/5fow) | HUMANISED MONOMERIC RADA IN COMPLEX WITH WHTA TETRAPEPTIDE | Descriptor: | DNA repair and recombination protein RadA, PHOSPHATE ION, WHTA PEPTIDE | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-11-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.797 Å) | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett., 590, 2016
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5FOV
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![BU of 5fov by Molmil](/molmil-images/mine/5fov) | HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTG TETRAPEPTIDE | Descriptor: | DNA repair and recombination protein RadA, FHTG PEPTIDE, GLYCEROL, ... | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-11-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.739 Å) | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett., 590, 2016
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4CYS
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![BU of 4cys by Molmil](/molmil-images/mine/4cys) | G6 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with Phenylphosphonic acid | Descriptor: | AMMONIUM ION, ARYLSULFATASE, CALCIUM ION, ... | Authors: | Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F. | Deposit date: | 2014-04-14 | Release date: | 2015-04-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4CXS
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![BU of 4cxs by Molmil](/molmil-images/mine/4cxs) | G4 mutant of PAS, arylsulfatase from Pseudomonas aeruginosa, in complex with Phenylphosphonic acid | Descriptor: | ARYLSULFATASE, CALCIUM ION, SULFATE ION, ... | Authors: | Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F. | Deposit date: | 2014-04-08 | Release date: | 2015-05-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1LR8
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![BU of 1lr8 by Molmil](/molmil-images/mine/1lr8) | |
1LR9
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![BU of 1lr9 by Molmil](/molmil-images/mine/1lr9) | |
7FSA
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![BU of 7fsa by Molmil](/molmil-images/mine/7fsa) | Structure of liver pyruvate kinase in complex with allosteric modulator 24 | Descriptor: | (1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.909 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS1
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![BU of 7fs1 by Molmil](/molmil-images/mine/7fs1) | Structure of liver pyruvate kinase in complex with allosteric modulator 11 | Descriptor: | (1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.863 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FRY
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![BU of 7fry by Molmil](/molmil-images/mine/7fry) | Structure of liver pyruvate kinase in complex with allosteric modulator 6 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.958 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS3
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![BU of 7fs3 by Molmil](/molmil-images/mine/7fs3) | Structure of liver pyruvate kinase in complex with allosteric modulator 15 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.655 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FRV
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![BU of 7frv by Molmil](/molmil-images/mine/7frv) | Structure of liver pyruvate kinase in complex with allosteric modulator 3 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4,4'-sulfonyldi(benzene-1,2-diol), MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.004 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS7
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![BU of 7fs7 by Molmil](/molmil-images/mine/7fs7) | Structure of liver pyruvate kinase in complex with allosteric modulator 20 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.774 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS0
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![BU of 7fs0 by Molmil](/molmil-images/mine/7fs0) | Structure of liver pyruvate kinase in complex with allosteric modulator 8 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.412 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS5
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![BU of 7fs5 by Molmil](/molmil-images/mine/7fs5) | Structure of liver pyruvate kinase in complex with allosteric modulator 17 | Descriptor: | (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FRZ
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![BU of 7frz by Molmil](/molmil-images/mine/7frz) | Structure of liver pyruvate kinase in complex with allosteric modulator 7 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.085 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS6
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![BU of 7fs6 by Molmil](/molmil-images/mine/7fs6) | Structure of liver pyruvate kinase in complex with allosteric modulator 18 | Descriptor: | (10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.241 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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