2PC0
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![BU of 2pc0 by Molmil](/molmil-images/mine/2pc0) | Apo Wild-type HIV Protease in the open conformation | Descriptor: | MAGNESIUM ION, Protease, R-1,2-PROPANEDIOL | Authors: | Heaslet, H, Rosenfeld, R, Giffin, M.J, Elder, J.H, McRee, D.E, Stout, C.D. | Deposit date: | 2007-03-29 | Release date: | 2007-06-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Conformational flexibility in the flap domains of ligand-free HIV protease. Acta Crystallogr.,Sect.D, 63, 2007
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6KX8
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![BU of 6kx8 by Molmil](/molmil-images/mine/6kx8) | Crystal structure of mouse Cryptochrome 2 in complex with TH301 compound | Descriptor: | 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide, Cryptochrome-2 | Authors: | Miller, S.A, Aikawa, Y, Hirota, T. | Deposit date: | 2019-09-10 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Isoform-selective regulation of mammalian cryptochromes. Nat.Chem.Biol., 16, 2020
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6KX7
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![BU of 6kx7 by Molmil](/molmil-images/mine/6kx7) | Crystal structure of mouse Cryptochrome 1 in complex with TH301 compound | Descriptor: | 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide, Cryptochrome-1 | Authors: | Miller, S.A, Aikawa, Y, Hirota, T. | Deposit date: | 2019-09-10 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Isoform-selective regulation of mammalian cryptochromes. Nat.Chem.Biol., 16, 2020
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6KX5
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![BU of 6kx5 by Molmil](/molmil-images/mine/6kx5) | |
6KX4
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![BU of 6kx4 by Molmil](/molmil-images/mine/6kx4) | |
7D1C
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![BU of 7d1c by Molmil](/molmil-images/mine/7d1c) | Crystal structure of mouse Cryptochrome 1 in complex with compound TH303 | Descriptor: | Cryptochrome-1, N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide | Authors: | Miller, S.A, Hirota, T. | Deposit date: | 2020-09-14 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Photopharmacological Manipulation of Mammalian CRY1 for Regulation of the Circadian Clock. J.Am.Chem.Soc., 143, 2021
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7D19
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![BU of 7d19 by Molmil](/molmil-images/mine/7d19) | |
2HAH
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![BU of 2hah by Molmil](/molmil-images/mine/2hah) | The structure of FIV 12S protease in complex with TL-3 | Descriptor: | Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | Authors: | Heaslet, H, Lin, Y.C, Elder, J.H, Stout, C.D. | Deposit date: | 2006-06-12 | Release date: | 2007-02-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of an FIV/HIV chimeric protease complexed with the broad-based inhibitor, TL-3. Retrovirology, 4, 2007
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6KRO
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![BU of 6kro by Molmil](/molmil-images/mine/6kro) | Tankyrase-2 in complex with RK-582 | Descriptor: | 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2019-08-22 | Release date: | 2020-04-01 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J.Med.Chem., 63, 2020
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1PPP
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![BU of 1ppp by Molmil](/molmil-images/mine/1ppp) | |
6ZTD
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![BU of 6ztd by Molmil](/molmil-images/mine/6ztd) | Crystal structure of the BCR Fab fragment from subset #169 case P6540 | Descriptor: | Heavy chain of the Fab fragment from BCR derived from the P6540 CLL clone, Light chain of the Fab fragment from BCR derived from the P6540 CLL clone | Authors: | Carriles, A.A, Minici, C, Degano, M. | Deposit date: | 2020-07-18 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.43 Å) | Cite: | Higher-order immunoglobulin repertoire restrictions in CLL: the illustrative case of stereotyped subsets 2 and 169. Blood, 137, 2021
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1XGF
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![BU of 1xgf by Molmil](/molmil-images/mine/1xgf) | |
6A1C
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![BU of 6a1c by Molmil](/molmil-images/mine/6a1c) | Crystal structure of the CK2a1-go289 complex | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol, Casein kinase II subunit alpha, ... | Authors: | Kinoshita, T, Tsuyuguchi, M. | Deposit date: | 2018-06-07 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Cell-based screen identifies a new potent and highly selective CK2 inhibitor for modulation of circadian rhythms and cancer cell growth. Sci Adv, 5, 2019
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8RXR
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![BU of 8rxr by Molmil](/molmil-images/mine/8rxr) | Crystal structure of VPS34 in complex with inhibitor SB02024 | Descriptor: | 4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Tresaugues, L, Yu, Y, Bogdan, M, Parpal, S, Silvander, C, Lindstrom, J, Simeon, J, Timson, M.J, Al-Hashimi, H, Smith, B.D, Flynn, D.L, Viklund, J, Martinsson, J, De Milito, A, Andersson, M. | Deposit date: | 2024-02-07 | Release date: | 2024-03-20 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Combining VPS34 inhibitors with STING agonists enhances type I interferon signaling and anti-tumor efficacy. Mol Oncol, 18, 2024
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8GVM
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![BU of 8gvm by Molmil](/molmil-images/mine/8gvm) | The structure of azide-bound cytochrome C oxidase determined using the crystals exposed to 20 mm azide solution for 4 days | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Tsukihara, T, Shimada, A. | Deposit date: | 2022-09-15 | Release date: | 2022-10-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | X-ray structural analyses of azide-bound cytochromecoxidases reveal that the H-pathway is critically important for the proton-pumping activity J. Biol. Chem., 293, 2018
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6KX6
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![BU of 6kx6 by Molmil](/molmil-images/mine/6kx6) | Crystal structure of mouse Cryptochrome 1 in complex with KL101 compound | Descriptor: | Cryptochrome-1, ~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide | Authors: | Miller, S.A, Aikawa, Y, Hirota, T. | Deposit date: | 2019-09-10 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Isoform-selective regulation of mammalian cryptochromes. Nat.Chem.Biol., 16, 2020
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8USM
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![BU of 8usm by Molmil](/molmil-images/mine/8usm) | FmlH Lectin Domain UTI89 - AM4085 | Descriptor: | 4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside, Fimbrial protein (Fragment) | Authors: | Tamadonfar, K.O, Pinkner, J.P, Maddirala, A.R, Janetka, J.W, Hultgren, S.J. | Deposit date: | 2023-10-27 | Release date: | 2024-02-14 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of Orally Bioavailable FmlH Lectin Antagonists as Treatment for Urinary Tract Infections. J.Med.Chem., 67, 2024
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6M0D
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![BU of 6m0d by Molmil](/molmil-images/mine/6m0d) | Beijerinckia indica beta-fructosyltransferase | Descriptor: | Levansucrase, MAGNESIUM ION | Authors: | Tonozuka, T. | Deposit date: | 2020-02-21 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of a glycoside hydrolase family 68 beta-fructosyltransferase from Beijerinckia indica subsp. indica in complex with fructose. Biosci.Biotechnol.Biochem., 84, 2020
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6M0E
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![BU of 6m0e by Molmil](/molmil-images/mine/6m0e) | Beijerinckia indica beta-fructosyltransferase complexed with fructose | Descriptor: | Levansucrase, MAGNESIUM ION, beta-D-fructofuranose, ... | Authors: | Tonozuka, T. | Deposit date: | 2020-02-21 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structure of a glycoside hydrolase family 68 beta-fructosyltransferase from Beijerinckia indica subsp. indica in complex with fructose. Biosci.Biotechnol.Biochem., 84, 2020
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5IFH
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![BU of 5ifh by Molmil](/molmil-images/mine/5ifh) | Crystal structure of the BCR Fab fragment from subset #2 case P11475 | Descriptor: | Heavy chain of the Fab fragment from BCR derived from the P11475 CLL clone, Light chain of the Fab fragment from BCR derived from the P11475 CLL clone | Authors: | Minici, C, Degano, M. | Deposit date: | 2016-02-26 | Release date: | 2017-03-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.293 Å) | Cite: | Distinct homotypic B-cell receptor interactions shape the outcome of chronic lymphocytic leukaemia. Nat Commun, 8, 2017
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1QDQ
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![BU of 1qdq by Molmil](/molmil-images/mine/1qdq) | X-RAY CRYSTAL STRUCTURE OF BOVINE CATHEPSIN B-CA074 COMPLEX | Descriptor: | CATHEPSIN B, [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE | Authors: | Yamamoto, A. | Deposit date: | 1999-07-10 | Release date: | 2000-07-10 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Substrate specificity of bovine cathepsin B and its inhibition by CA074, based on crystal structure refinement of the complex. J.Biochem.(Tokyo), 127, 2000
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5ZQQ
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![BU of 5zqq by Molmil](/molmil-images/mine/5zqq) | Tankyrase-2 in complex with compound 52 | Descriptor: | 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-04-19 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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5ZQO
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![BU of 5zqo by Molmil](/molmil-images/mine/5zqo) | Tankyrase-2 in complex with compound 1a | Descriptor: | 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-04-19 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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5ZQP
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![BU of 5zqp by Molmil](/molmil-images/mine/5zqp) | Tankyrase-2 in complex with compound 12 | Descriptor: | 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-04-19 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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6LUE
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![BU of 6lue by Molmil](/molmil-images/mine/6lue) | Crystal structure of mouse Cryptochrome 1 in complex with compound KL201 | Descriptor: | 2-bromanyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide, Cryptochrome-1 | Authors: | Miller, S, Aikawa, Y, Hirota, T. | Deposit date: | 2020-01-27 | Release date: | 2020-06-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An Isoform-Selective Modulator of Cryptochrome 1 Regulates Circadian Rhythms in Mammals. Cell Chem Biol, 27, 2020
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