1FDP
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![BU of 1fdp by Molmil](/molmil-images/mine/1fdp) | PROENZYME OF HUMAN COMPLEMENT FACTOR D, RECOMBINANT PROFACTOR D | Descriptor: | PROENZYME OF COMPLEMENT FACTOR D | Authors: | Jing, H, Macon, K.J, Moore, D, Delucas, L.J, Volanakis, J.E, Narayana, S.V.L. | Deposit date: | 1998-12-03 | Release date: | 1999-12-03 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of profactor D activation: from a highly flexible zymogen to a novel self-inhibited serine protease, complement factor D. Embo J., 18, 1999
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1AH4
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![BU of 1ah4 by Molmil](/molmil-images/mine/1ah4) | PIG ALDOSE REDUCTASE, HOLO FORM | Descriptor: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Moras, D, Podjarny, A. | Deposit date: | 1997-04-12 | Release date: | 1998-04-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil. Structure, 5, 1997
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8G8W
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![BU of 8g8w by Molmil](/molmil-images/mine/8g8w) | Molecular mechanism of nucleotide inhibition of human uncoupling protein 1 | Descriptor: | CARDIOLIPIN, GUANOSINE-5'-TRIPHOSPHATE, Mitochondrial brown fat uncoupling protein 1, ... | Authors: | Gogoi, P, Jones, S.A, Ruprecht, J.J, King, M.S, Lee, Y, Zogg, T, Pardon, E, Chand, D, Steimle, S, Copeman, D, Cotrim, C.A, Steyaert, J, Crichton, P.G, Moiseenkova-Bell, V, Kunji, E.R.S. | Deposit date: | 2023-02-20 | Release date: | 2023-06-07 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural basis of purine nucleotide inhibition of human uncoupling protein 1. Sci Adv, 9, 2023
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3JSX
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![BU of 3jsx by Molmil](/molmil-images/mine/3jsx) | X-ray Crystal structure of NAD(P)H: Quinone Oxidoreductase-1 (NQO1) bound to the coumarin-based inhibitor AS1 | Descriptor: | 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | Authors: | Dunstan, M.S, Levy, C, Leys, D. | Deposit date: | 2009-09-11 | Release date: | 2010-01-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1). J.Med.Chem., 52, 2009
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5VWR
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![BU of 5vwr by Molmil](/molmil-images/mine/5vwr) | E.coli Aspartate aminotransferase-(1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP)-alpha-ketoglutarate | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid, Aspartate aminotransferase, GLYCEROL | Authors: | Mascarenhas, R, Liu, D, Le, H, Silverman, R. | Deposit date: | 2017-05-22 | Release date: | 2017-09-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover. Biochemistry, 56, 2017
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5VZ4
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![BU of 5vz4 by Molmil](/molmil-images/mine/5vz4) | Receptor-growth factor crystal structure at 2.20 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, GDNF family receptor alpha-like, ... | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2017-05-26 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Non-homeostatic body weight regulation through a brainstem-restricted receptor for GDF15. Nature, 550, 2017
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6G7I
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![BU of 6g7i by Molmil](/molmil-images/mine/6g7i) | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 49-406 fs state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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5VOS
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![BU of 5vos by Molmil](/molmil-images/mine/5vos) | VGSNKGAIIGL from Amyloid Beta determined by MicroED | Descriptor: | Amyloid beta A4 protein | Authors: | Rodriguez, J.A, Sawaya, M.R, Cascio, D, Eisenberg, D.S, Griner, S.L, Gonen, T. | Deposit date: | 2017-05-03 | Release date: | 2018-01-03 | Last modified: | 2024-03-13 | Method: | ELECTRON CRYSTALLOGRAPHY (1.42 Å) | Cite: | Common fibrillar spines of amyloid-beta and human islet amyloid polypeptide revealed by microelectron diffraction and structure-based inhibitors. J. Biol. Chem., 293, 2018
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6G7H
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![BU of 6g7h by Molmil](/molmil-images/mine/6g7h) | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: resting state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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7OCV
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![BU of 7ocv by Molmil](/molmil-images/mine/7ocv) | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.432 Å) | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models. J.Med.Chem., 64, 2021
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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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1COL
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![BU of 1col by Molmil](/molmil-images/mine/1col) | REFINED STRUCTURE OF THE PORE-FORMING DOMAIN OF COLICIN A AT 2.4 ANGSTROMS RESOLUTION | Descriptor: | COLICIN A | Authors: | Parker, M.W, Postma, J.P.M, Pattus, F, Tucker, A.D, Tsernoglou, D. | Deposit date: | 1991-07-06 | Release date: | 1992-07-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Refined structure of the pore-forming domain of colicin A at 2.4 A resolution. J.Mol.Biol., 224, 1992
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8CK3
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![BU of 8ck3 by Molmil](/molmil-images/mine/8ck3) | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Lehmannn, M, Diehl, L. | Deposit date: | 2023-02-14 | Release date: | 2023-07-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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8CK8
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8CK4
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![BU of 8ck4 by Molmil](/molmil-images/mine/8ck4) | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Musil, D. | Deposit date: | 2023-02-14 | Release date: | 2023-07-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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5X4W
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![BU of 5x4w by Molmil](/molmil-images/mine/5x4w) | Mutant human thymidylate synthase A191K crystallized in a sulfate-free condition | Descriptor: | PHOSPHATE ION, Thymidylate synthase | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | Deposit date: | 2017-02-14 | Release date: | 2017-06-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states J. Biol. Chem., 292, 2017
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5NM2
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![BU of 5nm2 by Molmil](/molmil-images/mine/5nm2) | A2A Adenosine receptor cryo structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | Authors: | Weinert, T, Cheng, R, James, D, Gashi, D, Nogly, P, Jaeger, K, Dore, A.S, Geng, T, Cooke, R, Hennig, M, Standfuss, J. | Deposit date: | 2017-04-05 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.948 Å) | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons. Nat Commun, 8, 2017
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6G7J
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![BU of 6g7j by Molmil](/molmil-images/mine/6g7j) | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 457-646 fs state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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5XTZ
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![BU of 5xtz by Molmil](/molmil-images/mine/5xtz) | Crystal structure of GAS41 YEATS bound to H3K27ac peptide | Descriptor: | ACETATE ION, THR-LYS-ALA-ALA-ARG-ALY-SER-ALA-PRO-ALA, YEATS domain-containing protein 4 | Authors: | Li, H.T, Zhao, D. | Deposit date: | 2017-06-21 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | Gas41 links histone acetylation to H2A.Z deposition and maintenance of embryonic stem cell identity. Cell Discov, 4, 2018
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5X4X
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![BU of 5x4x by Molmil](/molmil-images/mine/5x4x) | Mutant human thymidylate synthase A191K crystallized in a sulfate-containing condition | Descriptor: | SULFATE ION, Thymidylate synthase | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | Deposit date: | 2017-02-14 | Release date: | 2017-06-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states J. Biol. Chem., 292, 2017
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5X69
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![BU of 5x69 by Molmil](/molmil-images/mine/5x69) | Human thymidylate synthase with a fragment bound in the dimer interface | Descriptor: | 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | Deposit date: | 2017-02-21 | Release date: | 2017-06-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states J. Biol. Chem., 292, 2017
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5MSS
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5X5D
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![BU of 5x5d by Molmil](/molmil-images/mine/5x5d) | Human thymidylate synthase bound with dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | Deposit date: | 2017-02-15 | Release date: | 2017-06-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states J. Biol. Chem., 292, 2017
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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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