6YSO
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![BU of 6yso by Molmil](/molmil-images/mine/6yso) | Crystal structure of the (SR) Ca2+-ATPase solved by vanadium SAD phasing | Descriptor: | CHLORIDE ION, MAGNESIUM ION, OCTANOIC ACID [3S-[3ALPHA, ... | Authors: | El Omari, K, Mohamad, N, Bountra, K, Duman, R, Romano, M, Schlegel, K, Kwong, H, Mykhaylyk, V, Olesen, C.E, Moller, J.V, Bublitz, M, Beis, K, Wagner, A. | Deposit date: | 2020-04-22 | Release date: | 2020-11-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Experimental phasing with vanadium and application to nucleotide-binding membrane proteins. Iucrj, 7, 2020
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6SOD
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![BU of 6sod by Molmil](/molmil-images/mine/6sod) | Fragment N14056a in complex with MAP kinase p38-alpha | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOV
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![BU of 6sov by Molmil](/molmil-images/mine/6sov) | Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-30 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y7X
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![BU of 6y7x by Molmil](/molmil-images/mine/6y7x) | Fragment KCL_771 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6YCU
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![BU of 6ycu by Molmil](/molmil-images/mine/6ycu) | Fragment KCL_K777 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y7W
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![BU of 6y7w by Molmil](/molmil-images/mine/6y7w) | Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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2DPG
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![BU of 2dpg by Molmil](/molmil-images/mine/2dpg) | COMPLEX OF INACTIVE MUTANT (H240->N) OF GLUCOSE 6-PHOSPHATE DEHYDROGENASE FROM LEUCONOSTOC MESENTEROIDES WITH NADP+ | Descriptor: | GLUCOSE 6-PHOSPHATE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Adams, M.J, Naylor, C.E, Paludin, S, Gover, S. | Deposit date: | 1998-04-17 | Release date: | 1998-07-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | On the mechanism of the reaction catalyzed by glucose 6-phosphate dehydrogenase. Biochemistry, 37, 1998
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8FHJ
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![BU of 8fhj by Molmil](/molmil-images/mine/8fhj) | Crystal structure of a FAD monooxygenease from Methylocystis sp. Strain SB2 | Descriptor: | BROMIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Stewart, A.M, Sawaya, M.R, Stewart, C.E. | Deposit date: | 2022-12-14 | Release date: | 2023-05-03 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Crystal structure of MbnF: an NADPH-dependent flavin monooxygenase from Methylocystis strain SB2. Acta Crystallogr.,Sect.F, 79, 2023
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6VRV
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![BU of 6vrv by Molmil](/molmil-images/mine/6vrv) | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model | Descriptor: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Barberis, C.E, Batchelor, J.D, Liu, J. | Deposit date: | 2020-02-10 | Release date: | 2020-11-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model. Bioorg.Med.Chem.Lett., 30, 2020
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6VRU
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![BU of 6vru by Molmil](/molmil-images/mine/6vru) | PIM-inhibitor complex 1 | Descriptor: | 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ... | Authors: | Barberis, C.E, Batchelor, J.D, Mechin, I, Liu, J. | Deposit date: | 2020-02-10 | Release date: | 2020-11-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model. Bioorg.Med.Chem.Lett., 30, 2020
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2WHE
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![BU of 2whe by Molmil](/molmil-images/mine/2whe) | Structure of native Beta-Phosphoglucomutase in an open conformation without bound ligands. | Descriptor: | BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | Deposit date: | 2009-05-04 | Release date: | 2009-09-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Atomic Details of Near-Transition State Conformers for Enzyme Phosphoryl Transfer Revealed by Mgf-3 Rather Than by Phosphoranes. Proc.Natl.Acad.Sci.USA, 107, 2010
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6BZ6
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![BU of 6bz6 by Molmil](/molmil-images/mine/6bz6) | Thermus thermophilus 70S complex containing 16S G347U ram mutation and empty A site | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Hoffer, E.D, Maehigashi, T, Fagan, C.E, Dunham, C.M. | Deposit date: | 2017-12-22 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Ribosomal ambiguity (ram) mutations promote the open (off) to closed (on) transition and thereby increase miscoding. Nucleic Acids Res., 47, 2019
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6BZ8
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![BU of 6bz8 by Molmil](/molmil-images/mine/6bz8) | Thermus thermophilus 70S containing 16S G347U point mutation and near-cognate ASL Leucine in A site | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Hoffer, E.D, Maehigashi, T, Fagan, C.E, Dunham, C.M. | Deposit date: | 2017-12-22 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.74 Å) | Cite: | Ribosomal ambiguity (ram) mutations promote the open (off) to closed (on) transition and thereby increase miscoding. Nucleic Acids Res., 47, 2019
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6BUW
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![BU of 6buw by Molmil](/molmil-images/mine/6buw) | Thermus thermophilus 70S complex containing 16S G299A ram mutation and empty A site. | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Hoffer, E.D, Maehigashi, T, Fagan, C.E, Dunham, C.M. | Deposit date: | 2017-12-11 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Ribosomal ambiguity (ram) mutations promote the open (off) to closed (on) transition and thereby increase miscoding. Nucleic Acids Res., 47, 2019
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6BZ7
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![BU of 6bz7 by Molmil](/molmil-images/mine/6bz7) | Thermus thermophilus 70S containing 16S G299A point mutation and near-cognate ASL Leucine in A site. | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Hoffer, E.D, Maehigashi, T, Fagan, C.E, Dunham, C.M. | Deposit date: | 2017-12-22 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.68 Å) | Cite: | Ribosomal ambiguity (ram) mutations promote the open (off) to closed (on) transition and thereby increase miscoding. Nucleic Acids Res., 47, 2019
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5O90
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![BU of 5o90 by Molmil](/molmil-images/mine/5o90) | Crystal structure of a P38alpha T185G mutant in complex with TAB1 peptide. | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | Authors: | Nichols, C.E, De Nicola, G.F, Thapa, D. | Deposit date: | 2017-06-15 | Release date: | 2018-01-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | TAB1-Induced Autoactivation of p38 alpha Mitogen-Activated Protein Kinase Is Crucially Dependent on Threonine 185. Mol. Cell. Biol., 38, 2018
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5NZZ
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![BU of 5nzz by Molmil](/molmil-images/mine/5nzz) | |
5R87
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5R8L
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5R93
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5R9K
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5RA2
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5R8D
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5R8V
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5R9A
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![BU of 5r9a by Molmil](/molmil-images/mine/5r9a) | |