3BJM
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![BU of 3bjm by Molmil](/molmil-images/mine/3bjm) | Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118 | 分子名称: | (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad amantyl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | 著者 | Klei, H.E. | 登録日 | 2007-12-04 | 公開日 | 2008-04-22 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Involvement of DPP-IV catalytic residues in enzyme-saxagliptin complex formation. Protein Sci., 17, 2008
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3V17
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2Z9S
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![BU of 2z9s by Molmil](/molmil-images/mine/2z9s) | Crystal Structure Analysis of rat HBP23/Peroxiredoxin I, Cys52Ser mutant | 分子名称: | Peroxiredoxin-1 | 著者 | Matsumura, T, Okamoto, K, Nishino, T, Abe, Y. | 登録日 | 2007-09-25 | 公開日 | 2007-11-20 | 最終更新日 | 2021-11-10 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Dimer-Oligomer Interconversion of Wild-type and Mutant Rat 2-Cys Peroxiredoxin: DISULFIDE FORMATION AT DIMER-DIMER INTERFACES IS NOT ESSENTIAL FOR DECAMERIZATION J.Biol.Chem., 283, 2008
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1NU6
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![BU of 1nu6 by Molmil](/molmil-images/mine/1nu6) | Crystal structure of human Dipeptidyl Peptidase IV (DPP-IV) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase IV, MERCURY (II) ION | 著者 | Hennig, M, Stihle, M, Thoma, R, Ruf, A. | 登録日 | 2003-01-31 | 公開日 | 2003-08-26 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural Basis of Proline-Specific Exopeptidase Activity as Observed in Human Dipeptidyl Peptidase-IV. Structure, 11, 2003
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1PO1
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![BU of 1po1 by Molmil](/molmil-images/mine/1po1) | POLIOVIRUS (TYPE 1, MAHONEY) IN COMPLEX WITH R80633, AN INHIBITOR OF VIRAL REPLICATION | 分子名称: | (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 1 MAHONEY | 著者 | Hiremath, C.N, Filman, D.J, Grant, R.A, Hogle, J.M. | 登録日 | 1997-01-08 | 公開日 | 1997-12-03 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Ligand-induced conformational changes in poliovirus-antiviral drug complexes. Acta Crystallogr.,Sect.D, 53, 1997
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3W3L
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![BU of 3w3l by Molmil](/molmil-images/mine/3w3l) | Crystal structure of human TLR8 in complex with Resiquimod (R848) crystal form 1 | 分子名称: | 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, ... | 著者 | Tanji, H, Ohto, U, Shimizu, T. | 登録日 | 2012-12-22 | 公開日 | 2013-04-03 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structural reorganization of the Toll-like receptor 8 dimer induced by agonistic ligands Science, 339, 2013
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1PL6
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![BU of 1pl6 by Molmil](/molmil-images/mine/1pl6) | Human SDH/NADH/inhibitor complex | 分子名称: | 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Sorbitol dehydrogenase, ... | 著者 | Pauly, T.A, Ekstrom, J.L, Beebe, D.A, Chrunyk, B, Cunningham, D, Griffor, M, Kamath, A, Lee, S.E, Madura, R, Mcguire, D, Subashi, T, Wasilko, D, Watts, P, Mylari, B.L, Oates, P.J, Adams, P.D, Rath, V.L. | 登録日 | 2003-06-07 | 公開日 | 2004-02-17 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | X-ray crystallographic and kinetic studies of human sorbitol dehydrogenase. Structure, 11, 2003
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3WOI
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![BU of 3woi by Molmil](/molmil-images/mine/3woi) | Crystal structure of the DAP BII (S657A) | 分子名称: | GLYCEROL, ZINC ION, dipeptidyl aminopeptidase BII | 著者 | Sakamoto, Y, Suzuki, Y, Iizuka, I, Tateoka, C, Roppongi, S, Fujimoto, M, Nonaka, T, Ogasawara, W, Tanaka, N. | 登録日 | 2013-12-29 | 公開日 | 2014-09-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | S46 peptidases are the first exopeptidases to be members of clan PA SCI REP, 4, 2014
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1Q4G
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![BU of 1q4g by Molmil](/molmil-images/mine/1q4g) | 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in complex with alpha-methyl-4-biphenylacetic acid | 分子名称: | 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Gupta, K, Selinksy, B.S, Kaub, C.J, Katz, A.K, Loll, P.J. | 登録日 | 2003-08-03 | 公開日 | 2004-01-06 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The 2.0A Resolution Crystal Structure of Prostaglandin H(2) Synthase-1: Structural Insights into an Unusual Peroxidase J.Mol.Biol., 335, 2004
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1PMA
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![BU of 1pma by Molmil](/molmil-images/mine/1pma) | PROTEASOME FROM THERMOPLASMA ACIDOPHILUM | 分子名称: | PROTEASOME | 著者 | Loewe, J, Stock, D, Jap, B, Zwickl, P, Baumeister, W, Huber, R. | 登録日 | 1994-12-19 | 公開日 | 1996-06-20 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | 主引用文献 | Crystal structure of the 20S proteasome from the archaeon T. acidophilum at 3.4 A resolution. Science, 268, 1995
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3BX5
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![BU of 3bx5 by Molmil](/molmil-images/mine/3bx5) | P38 alpha map kinase complexed with BMS-640994 | 分子名称: | Mitogen-activated protein kinase 14, N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide | 著者 | Sack, J.S. | 登録日 | 2008-01-11 | 公開日 | 2008-04-15 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | The discovery of (R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl) thiazole-5-carboxamide (BMS-640994)-A potent and efficacious p38alpha MAP kinase inhibitor Bioorg.Med.Chem.Lett., 18, 2008
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3C5U
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3X31
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![BU of 3x31 by Molmil](/molmil-images/mine/3x31) | Crystal structure of the human vitamin D receptor ligand binding domain complexed with 7,8-cis-14-epi-1a,25-Dihydroxy-19-norvitamin D3 | 分子名称: | (1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol, Vitamin D3 receptor | 著者 | Kakuda, S, Takimoto-Kamimura, M. | 登録日 | 2015-01-13 | 公開日 | 2016-01-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Revisiting the 7,8-cis-vitamin D3 derivatives: synthesis, evaluating the biological activity, and study of the binding configuration To be Published
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6C6L
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![BU of 6c6l by Molmil](/molmil-images/mine/6c6l) | Yeast Vacuolar ATPase Vo in lipid nanodisc | 分子名称: | V-type proton ATPase subunit a, vacuolar isoform, V-type proton ATPase subunit c, ... | 著者 | Roh, S, Stam, N.J, Hryc, C, Couoh-Cardel, S, Pintilie, G, Chiu, W, Wilkens, S. | 登録日 | 2018-01-19 | 公開日 | 2018-03-21 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | The 3.5- angstrom CryoEM Structure of Nanodisc-Reconstituted Yeast Vacuolar ATPase VoProton Channel. Mol. Cell, 69, 2018
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2LTQ
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![BU of 2ltq by Molmil](/molmil-images/mine/2ltq) | High resolution structure of DsbB C41S by joint calculation with solid-state NMR and X-ray data | 分子名称: | Disulfide bond formation protein B, Fab fragment heavy chain, Fab fragment light chain, ... | 著者 | Tang, M, Sperling, L.J, Schwieters, C.D, Nesbitt, A.E, Gennis, R.B, Rienstra, C.M. | 登録日 | 2012-05-30 | 公開日 | 2013-02-27 | 最終更新日 | 2023-06-14 | 実験手法 | SOLID-STATE NMR | 主引用文献 | Structure of the Disulfide Bond Generating Membrane Protein DsbB in the Lipid Bilayer. J.Mol.Biol., 425, 2013
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2LQD
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![BU of 2lqd by Molmil](/molmil-images/mine/2lqd) | Reduced and CO-bound cytochrome P450cam (CYP101A1) | 分子名称: | CARBON MONOXIDE, Camphor 5-monooxygenase, POTASSIUM ION, ... | 著者 | Pochapsky, T.C, Pochapsky, S.S, Asciutto, E, Madura, J, Young, M.J. | 登録日 | 2012-03-02 | 公開日 | 2012-05-09 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution Structural Ensembles of Substrate-Free Cytochrome P450(cam). Biochemistry, 51, 2012
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7SZR
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![BU of 7szr by Molmil](/molmil-images/mine/7szr) | NIK bound to inhibitor G02792917 | 分子名称: | 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | 著者 | Liau, N.P.D, Hymowitz, S.G. | 登録日 | 2021-11-29 | 公開日 | 2023-06-07 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design. Bioorg.Med.Chem.Lett., 89, 2023
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6D3Z
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![BU of 6d3z by Molmil](/molmil-images/mine/6d3z) | Protease SFTI complex | 分子名称: | Plasminogen, Trypsin inhibitor 1 | 著者 | Law, R.H.P, Wu, G. | 登録日 | 2018-04-17 | 公開日 | 2019-01-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma. J. Med. Chem., 62, 2019
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7TIA
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![BU of 7tia by Molmil](/molmil-images/mine/7tia) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14 | 分子名称: | 3C-like proteinase nsp5, THIOCYANATE ION, benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | 登録日 | 2022-01-13 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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8QPH
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![BU of 8qph by Molmil](/molmil-images/mine/8qph) | Crystal structure of Lymantria dispar CPV14 polyhedra 14 crystals | 分子名称: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Polyhedrin | 著者 | Trincao, J, Warren, A, Crawshaw, A, Sutton, G, Stuart, D, Evans, G. | 登録日 | 2023-10-02 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | VMXm - sub-micron microfocus beamline for macromolecular crystallography at Diamond Light Source To Be Published
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8R03
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![BU of 8r03 by Molmil](/molmil-images/mine/8r03) | Staphylococcus aureus ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.0 A resolution | 分子名称: | 1,2-ETHANEDIOL, ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | 著者 | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | 登録日 | 2023-10-30 | 公開日 | 2023-12-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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8R04
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![BU of 8r04 by Molmil](/molmil-images/mine/8r04) | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active Site Inhibitor Cystargolide A | 分子名称: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | 著者 | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | 登録日 | 2023-10-30 | 公開日 | 2023-12-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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8R05
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![BU of 8r05 by Molmil](/molmil-images/mine/8r05) | Photorhabdus lamondii ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.5 A resolution | 分子名称: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | 著者 | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | 登録日 | 2023-10-30 | 公開日 | 2023-12-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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7M2F
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![BU of 7m2f by Molmil](/molmil-images/mine/7m2f) | CDK2 with compound 14 inhibitor with carboxylate | 分子名称: | Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid | 著者 | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | 登録日 | 2021-03-16 | 公開日 | 2021-07-07 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.632 Å) | 主引用文献 | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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6DS2
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![BU of 6ds2 by Molmil](/molmil-images/mine/6ds2) | Crystal structure of Ni(II)-bound human calprotectin | 分子名称: | NICKEL (II) ION, Protein S100-A8, Protein S100-A9, ... | 著者 | Nolan, E.M, Drennan, C.L, Nakashige, T.G. | 登録日 | 2018-06-13 | 公開日 | 2018-07-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Biophysical Examination of the Calcium-Modulated Nickel-Binding Properties of Human Calprotectin Reveals Conformational Change in the EF-Hand Domains and His3Asp Site. Biochemistry, 57, 2018
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