6WY5
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![BU of 6wy5 by Molmil](/molmil-images/mine/6wy5) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Khan, J.A. | Deposit date: | 2020-05-12 | Release date: | 2020-10-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.898 Å) | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase. Bioorg.Med.Chem., 28, 2020
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5SDE
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![BU of 5sde by Molmil](/molmil-images/mine/5sde) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z1619978933 | Descriptor: | 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.854 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDK
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![BU of 5sdk by Molmil](/molmil-images/mine/5sdk) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z416341642 | Descriptor: | (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.977 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDJ
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![BU of 5sdj by Molmil](/molmil-images/mine/5sdj) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z32327641 | Descriptor: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.041 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDG
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![BU of 5sdg by Molmil](/molmil-images/mine/5sdg) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z136583524 | Descriptor: | 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDQ
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![BU of 5sdq by Molmil](/molmil-images/mine/5sdq) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2856434887 | Descriptor: | 2-[(morpholin-4-yl)methyl]phenol, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDH
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![BU of 5sdh by Molmil](/molmil-images/mine/5sdh) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2856434854 | Descriptor: | 1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.313 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDC
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![BU of 5sdc by Molmil](/molmil-images/mine/5sdc) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2856434912 | Descriptor: | 3-[(4-methylpiperidin-1-yl)methyl]-1H-indole, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.928 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDO
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![BU of 5sdo by Molmil](/molmil-images/mine/5sdo) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z19735067 | Descriptor: | 2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.051 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDL
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![BU of 5sdl by Molmil](/molmil-images/mine/5sdl) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z321318226 | Descriptor: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | PanDDA analysis group deposition To Be Published
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3HUD
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![BU of 3hud by Molmil](/molmil-images/mine/3hud) | THE STRUCTURE OF HUMAN BETA 1 BETA 1 ALCOHOL DEHYDROGENASE: CATALYTIC EFFECTS OF NON-ACTIVE-SITE SUBSTITUTIONS | Descriptor: | ALCOHOL DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | Authors: | Hurley, T.D, Bosron, W.F, Hamilton, J.A, Amzel, L.M. | Deposit date: | 1993-01-04 | Release date: | 1994-01-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of human beta 1 beta 1 alcohol dehydrogenase: catalytic effects of non-active-site substitutions. Proc.Natl.Acad.Sci.USA, 88, 1991
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3V90
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![BU of 3v90 by Molmil](/molmil-images/mine/3v90) | Structure of T82M glycogenin mutant truncated at residue 270 | Descriptor: | CHLORIDE ION, GLYCEROL, Glycogenin-1 | Authors: | Carrizo, M.E, Romero, J.M, Issoglio, F.M, Curtino, J.A. | Deposit date: | 2011-12-23 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and biochemical insight into glycogenin inactivation by the glycogenosis-causing T82M mutation. Febs Lett., 586, 2012
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6WNH
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![BU of 6wnh by Molmil](/molmil-images/mine/6wnh) | Menin bound to inhibitor M-808 | Descriptor: | Menin, methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate, praseodymium triacetate | Authors: | Stuckey, J.A. | Deposit date: | 2020-04-22 | Release date: | 2020-05-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin-MLL Interaction with StrongIn VivoAntitumor Activity. J.Med.Chem., 63, 2020
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3S3A
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![BU of 3s3a by Molmil](/molmil-images/mine/3s3a) | Structure of Thermus thermophilus cytochrome ba3 oxidase 120s after Xe depressurization | Descriptor: | COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, Cytochrome c oxidase subunit 1, ... | Authors: | Luna, V.M, Fee, J.A, Deniz, A.A, Stout, C.D. | Deposit date: | 2011-05-18 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (4.25 Å) | Cite: | Mobility of Xe atoms within the oxygen diffusion channel of cytochrome ba(3) oxidase. Biochemistry, 51, 2012
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3S4T
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![BU of 3s4t by Molmil](/molmil-images/mine/3s4t) | Crystal structure of putative amidohydrolase-2 (EFI-target 500288)from Polaromonas sp. JS666 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, Amidohydrolase 2, ... | Authors: | Ramagopal, U.A, Toro, R, Girlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2011-05-20 | Release date: | 2011-08-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of putative amidohydrolase-2 (EFI-target 500288)from Polaromonas sp. JS666 To be published
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4AXS
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![BU of 4axs by Molmil](/molmil-images/mine/4axs) | Structure of Carbamate Kinase from Mycoplasma penetrans | Descriptor: | CARBAMATE KINASE, SULFATE ION | Authors: | Gallego, P, Planell, R, Benach, J, Querol, E, PerezPons, J.A, Reverter, D. | Deposit date: | 2012-06-14 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Characterization of the Enzymes Composing the Arginine Deiminase Pathway in Mycoplasma Penetrans. Plos One, 7, 2012
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3I0N
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![BU of 3i0n by Molmil](/molmil-images/mine/3i0n) | Structure of the S. pombe Nbs1 FHA/BRCT-repeat domain | Descriptor: | DNA repair and telomere maintenance protein nbs1, GLYCEROL | Authors: | Clapperton, J.A, Lloyd, J, Chapman, J.R, Jackson, S.P, Smerdon, S.J. | Deposit date: | 2009-06-25 | Release date: | 2009-10-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A supramodular FHA/BRCT-repeat architecture mediates Nbs1 adaptor function in response to DNA damage Cell(Cambridge,Mass.), 139, 2009
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3S8F
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![BU of 3s8f by Molmil](/molmil-images/mine/3s8f) | 1.8 A structure of ba3 cytochrome c oxidase from Thermus thermophilus in lipid environment | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, ... | Authors: | Tiefenbrunn, T, Liu, W, Chen, Y, Katritch, V, Stout, C.D, Fee, J.A, Cherezov, V. | Deposit date: | 2011-05-27 | Release date: | 2011-08-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High resolution structure of the ba3 cytochrome c oxidase from Thermus thermophilus in a lipidic environment. Plos One, 6, 2011
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1EC7
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![BU of 1ec7 by Molmil](/molmil-images/mine/1ec7) | E. COLI GLUCARATE DEHYDRATASE NATIVE ENZYME | Descriptor: | GLUCARATE DEHYDRATASE, ISOPROPYL ALCOHOL, MAGNESIUM ION | Authors: | Gulick, A.M, Hubbard, B.K, Gerlt, J.A, Rayment, I. | Deposit date: | 2000-01-25 | Release date: | 2000-05-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Evolution of enzymatic activities in the enolase superfamily: crystallographic and mutagenesis studies of the reaction catalyzed by D-glucarate dehydratase from Escherichia coli. Biochemistry, 39, 2000
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1M9B
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![BU of 1m9b by Molmil](/molmil-images/mine/1m9b) | Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with gamma-glutamyl[S-(2-iodobenzyl)cysteinyl]glycine | Descriptor: | GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE, Glutathione S-Transferase 26 kDa | Authors: | Cardoso, R.M.F, Daniels, D.S, Bruns, C.M, Tainer, J.A. | Deposit date: | 2002-07-28 | Release date: | 2003-03-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Characterization of the electrophile
binding site and substrate binding
mode of the 26-kDa glutathione
S-transferase from Schistosoma
japonicum PROTEINS: STRUCT.,FUNCT.,GENET., 51, 2003
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1M99
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![BU of 1m99 by Molmil](/molmil-images/mine/1m99) | Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with glutathione sulfonic acid | Descriptor: | GLUTATHIONE SULFONIC ACID, Glutathione S-Transferase 26kDa | Authors: | Cardoso, R.M.F, Daniels, D.S, Bruns, C.M, Tainer, J.A. | Deposit date: | 2002-07-28 | Release date: | 2003-03-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Characterization of the electrophile
binding site and substrate binding
mode of the 26-kDa glutathione
S-transferase from Schistosoma
japonicum PROTEINS: STRUCT.,FUNCT.,GENET., 51, 2003
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1M9R
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![BU of 1m9r by Molmil](/molmil-images/mine/1m9r) | human endothelial nitric oxide synthase with 3-Bromo-7-Nitroindazole bound | Descriptor: | 3-BROMO-7-NITROINDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ZINC ION, ... | Authors: | Rosenfeld, R.J, Garcin, E.D, Panda, K, Andersson, G, Aberg, A, Wallace, A.V, Stuehr, D.J, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2002-07-29 | Release date: | 2002-08-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency Biochemistry, 41, 2002
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3S3D
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![BU of 3s3d by Molmil](/molmil-images/mine/3s3d) | Structure of Thermus thermophilus cytochrome ba3 oxidase 480s after Xe depressurization | Descriptor: | COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, Cytochrome c oxidase subunit 1, ... | Authors: | Luna, V.M, Fee, J.A, Deniz, A.A, Stout, C.D. | Deposit date: | 2011-05-18 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.75 Å) | Cite: | Mobility of Xe atoms within the oxygen diffusion channel of cytochrome ba(3) oxidase. Biochemistry, 51, 2012
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1MDO
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![BU of 1mdo by Molmil](/molmil-images/mine/1mdo) | Crystal structure of ArnB aminotransferase with pyridomine 5' phosphate | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ArnB aminotransferase | Authors: | Noland, B.W, Newman, J.M, Hendle, J, Badger, J, Christopher, J.A, Tresser, J, Buchanan, M.D, Wright, T, Rutter, M.E, Sanderson, W.E, Muller-Dieckmann, H.-J, Gajiwala, K, Sauder, J.M, Buchanan, S.G. | Deposit date: | 2002-08-07 | Release date: | 2002-12-11 | Last modified: | 2018-12-26 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural studies of Salmonella typhimurium ArnB (PmrH) aminotransferase: A 4-amino-4-deoxy-L-arabinose lipopolysaccharide modifying enzyme Structure, 10, 2002
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3S6P
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![BU of 3s6p by Molmil](/molmil-images/mine/3s6p) | |