3Q1I
 
 | | Polo-like kinase I Polo-box domain in complex with FMPPPMSpSM phosphopeptide from TCERG1 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | | Authors: | Sledz, P, Hyvonen, M, Abell, C. | | Deposit date: | 2010-12-17 | | Release date: | 2011-04-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
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3P2Z
 | | Polo-like kinase I Polo-box domain in complex with PLHSpTA phosphopeptide from PBIP1 | | Descriptor: | GLYCEROL, Serine/threonine-protein kinase PLK1, phosphopeptide | | Authors: | Sledz, P, Stubbs, C.J, Hyvonen, M, Abell, C. | | Deposit date: | 2010-10-04 | | Release date: | 2011-04-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
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2K6U
 | | The Solution Structure of a Conformationally Restricted Fully Active Derivative of the Human Relaxin-like Factor (RLF) | | Descriptor: | Insulin-like 3 A chain, Insulin-like 3 B chain | | Authors: | Bullesbach, E.E, Hass, M.A.S, Jensen, M.R, Hansen, D.F, Kristensen, S.M, Schwabe, C, Led, J.J. | | Deposit date: | 2008-07-24 | | Release date: | 2008-12-16 | | Last modified: | 2021-11-10 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a conformationally restricted fully active derivative of the human relaxin-like factor
Biochemistry, 47, 2008
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2K6T
 | | Solution structure of the relaxin-like factor | | Descriptor: | Insulin-like 3 A chain, Insulin-like 3 B chain | | Authors: | Bullesbach, E.E, Hass, M.A.S, Jensen, M.R, Hansen, D.F, Kristensen, S.M, Schwabe, C, Led, J.J. | | Deposit date: | 2008-07-23 | | Release date: | 2008-12-16 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a conformationally restricted fully active derivative of the human relaxin-like factor
Biochemistry, 47, 2008
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2OFP
 | | Crystal structure of Escherichia coli ketopantoate reductase in a ternary complex with NADP+ and pantoate | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, ACETATE ION, Ketopantoate reductase, ... | | Authors: | Ciulli, A, Chirgadze, D.Y, Smith, A.G, Blundell, T.L, Abell, C. | | Deposit date: | 2007-01-04 | | Release date: | 2007-01-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Escherichia coli Ketopantoate Reductase in a Ternary Complex with NADP+ and Pantoate Bound: SUBSTRATE RECOGNITION, CONFORMATIONAL CHANGE, AND COOPERATIVITY.
J.Biol.Chem., 282, 2007
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2CJF
 | | TYPE II DEHYDROQUINASE INHIBITOR COMPLEX | | Descriptor: | (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, ... | | Authors: | Payne, R.J, Riboldi-Tunnicliffe, A, Abell, A.D, Lapthorn, A.J, Abell, C. | | Deposit date: | 2006-03-31 | | Release date: | 2007-04-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, synthesis, and structural studies on potent biaryl inhibitors of type II dehydroquinases.
Chemmedchem, 2, 2007
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2EUD
 | | Structures of Yeast Ribonucleotide Reductase I complexed with Ligands and Subunit Peptides | | Descriptor: | GEMCITABINE DIPHOSPHATE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Dealwis, C, Xu, H, Faber, C, Uchiki, T, Fairman, J.W, Racca, J. | | Deposit date: | 2005-10-28 | | Release date: | 2006-03-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of eukaryotic ribonucleotide reductase I define gemcitabine diphosphate binding and subunit assembly.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2C8Y
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C90
 | | thrombin inhibitors | | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C93
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-09 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8Z
 | | thrombin inhibitors | | Descriptor: | 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2FN0
 | | Crystal structure of Yersinia enterocolitica salicylate synthase (Irp9) | | Descriptor: | ACETATE ION, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Kerbarh, O, Chirgadze, D.Y, Blundell, T.L, Abell, C. | | Deposit date: | 2006-01-10 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structures of Yersinia enterocolitica Salicylate Synthase and its Complex with the Reaction Products Salicylate and Pyruvate.
J.Mol.Biol., 357, 2006
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2FN1
 | | Crystal structures of Yersinia enterocolitica salicylate synthase (Irp9) in complex with the reaction products salicylate and pyruvate | | Descriptor: | 2-HYDROXYBENZOIC ACID, MAGNESIUM ION, PYRUVIC ACID, ... | | Authors: | Kerbarh, O, Chirgadze, D.Y, Blundell, T.L, Abell, C. | | Deposit date: | 2006-01-10 | | Release date: | 2006-02-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Yersinia enterocolitica Salicylate Synthase and its Complex with the Reaction Products Salicylate and Pyruvate.
J.Mol.Biol., 357, 2006
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5VUB
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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5VUA
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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5VUC
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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2E5S
 | | Solution structure of the zf-CCCHx2 domain of muscleblind-like 2, isoform 1 [Homo sapiens] | | Descriptor: | OTTHUMP00000018578, ZINC ION | | Authors: | Dang, W, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Terada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2006-12-22 | | Release date: | 2007-06-26 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the RNA binding domain in the human muscleblind-like protein 2
Protein Sci., 18, 2009
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7EBT
 | | Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in glutathione-bound form | | Descriptor: | CALCIUM ION, GLUTATHIONE, Glutathione transferase | | Authors: | Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R. | | Deposit date: | 2021-03-11 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
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7EBW
 | | Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in desmethylglycitein and glutathione-bound form | | Descriptor: | 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one, CALCIUM ION, GLUTATHIONE, ... | | Authors: | Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R. | | Deposit date: | 2021-03-11 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
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7EBV
 | | Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in luteolin- and glutathione-bound form | | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, CALCIUM ION, GLUTATHIONE, ... | | Authors: | Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R. | | Deposit date: | 2021-03-11 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
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7EBU
 | | Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in Daidzein- and glutathione-bound form | | Descriptor: | 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one, CALCIUM ION, GLUTATHIONE, ... | | Authors: | Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R. | | Deposit date: | 2021-03-11 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
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6TGV
 | | Crystal structure of Mycobacterium smegmatis CoaBC in complex with CTP and FMN | | Descriptor: | 1,2-ETHANEDIOL, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein CoaBC, ... | | Authors: | Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2019-11-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
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5LI8
 | | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole | | Descriptor: | 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126 | | Authors: | Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2016-07-14 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
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5LI6
 | | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126, ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide | | Authors: | Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2016-07-14 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
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6NMA
 | | CryoEM structure of the LbCas12a-crRNA-AcrVA4 complex | | Descriptor: | AcrVA1, Cpf1, MAGNESIUM ION, ... | | Authors: | Chang, L, Li, Z, Zhang, H. | | Deposit date: | 2019-01-10 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Structural Basis for the Inhibition of CRISPR-Cas12a by Anti-CRISPR Proteins.
Cell Host Microbe, 25, 2019
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