8RDX
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![BU of 8rdx by Molmil](/molmil-images/mine/8rdx) | PGGtase I in complex with probe BAY-6092 | 分子名称: | (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ... | 著者 | Steuber, H. | 登録日 | 2023-12-08 | 公開日 | 2024-02-14 | 最終更新日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (3.67 Å) | 主引用文献 | Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling. Cell Chem Biol, 31, 2024
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3U2C
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![BU of 3u2c by Molmil](/molmil-images/mine/3u2c) | Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Aldose reductase, CITRIC ACID, ... | 著者 | Steuber, H. | 登録日 | 2011-10-03 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | An old NSAID revisited: crystal structure of aldose reductase in complex with sulindac at 1.0 A supports a novel mechanism for its anticancer and antiproliferative effects. Chemmedchem, 6, 2011
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1Z8A
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![BU of 1z8a by Molmil](/molmil-images/mine/1z8a) | Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor | 分子名称: | 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G. | 登録日 | 2005-03-30 | 公開日 | 2006-03-14 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | 主引用文献 | High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group. J.Mol.Biol., 356, 2006
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1Z89
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![BU of 1z89 by Molmil](/molmil-images/mine/1z89) | Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor | 分子名称: | 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G. | 登録日 | 2005-03-30 | 公開日 | 2006-03-14 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group. J.Mol.Biol., 356, 2006
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7NR4
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![BU of 7nr4 by Molmil](/molmil-images/mine/7nr4) | X-RAY STRUCTURE OF PRMT6 IN COMPLEX WITH indazole type inhibitor | 分子名称: | (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | 著者 | Steuber, H. | 登録日 | 2021-03-02 | 公開日 | 2021-04-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Rational Design and Synthesis of Selective PRMT4 Inhibitors: A New Chemotype for Development of Cancer Therapeutics*. Chemmedchem, 16, 2021
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7O2C
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![BU of 7o2c by Molmil](/molmil-images/mine/7o2c) | X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH the benzodiazepine-based probe BAY-6035 | 分子名称: | (2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | 著者 | Steuber, H. | 登録日 | 2021-03-30 | 公開日 | 2021-07-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening. Slas Discov, 26, 2021
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7O2A
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![BU of 7o2a by Molmil](/molmil-images/mine/7o2a) | X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH benzodiazepine-type inhibitor compound 15 | 分子名称: | (2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | 著者 | Steuber, H. | 登録日 | 2021-03-30 | 公開日 | 2021-07-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening. Slas Discov, 26, 2021
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7O2B
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![BU of 7o2b by Molmil](/molmil-images/mine/7o2b) | X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6 | 分子名称: | (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | 著者 | Steuber, H. | 登録日 | 2021-03-30 | 公開日 | 2021-07-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening. Slas Discov, 26, 2021
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5EGS
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![BU of 5egs by Molmil](/molmil-images/mine/5egs) | Human PRMT6 with bound fragment-type inhibitor | 分子名称: | 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | 著者 | Steuber, H, Egner, U, Kania, J, Wu, H, Brown, P.J. | 登録日 | 2015-10-27 | 公開日 | 2016-02-03 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor. J.Med.Chem., 59, 2016
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3DN5
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![BU of 3dn5 by Molmil](/molmil-images/mine/3dn5) | Aldose Reductase in complex with novel biarylic inhibitor | 分子名称: | 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Klebe, G. | 登録日 | 2008-07-01 | 公開日 | 2009-04-07 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening Chemmedchem, 4, 2009
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3FCQ
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![BU of 3fcq by Molmil](/molmil-images/mine/3fcq) | Thermolysin inhibition | 分子名称: | 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | 著者 | Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G. | 登録日 | 2008-11-22 | 公開日 | 2009-12-08 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
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2DV0
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![BU of 2dv0 by Molmil](/molmil-images/mine/2dv0) | Human Aldose Reductase complexed with zopolrestat after 6 days soaking(6days_soaked_2) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-28 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006
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2DUX
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![BU of 2dux by Molmil](/molmil-images/mine/2dux) | Crystal structure of human Aldose Reductase complexed with zopolrestat after 3 days soaking (3days_soaked_1) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-27 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006
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2DUZ
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![BU of 2duz by Molmil](/molmil-images/mine/2duz) | Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_soaked_2) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-27 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006
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8BPY
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![BU of 8bpy by Molmil](/molmil-images/mine/8bpy) | X-RAY STRUCTURE OF PDE9A IN COMPLEX WITH Inhibitor 13A | 分子名称: | (8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Steuber, H. | 登録日 | 2022-11-18 | 公開日 | 2022-12-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor. J.Med.Chem., 65, 2022
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2FZD
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![BU of 2fzd by Molmil](/molmil-images/mine/2fzd) | Human aldose reductase complexed with tolrestat at 1.08 A resolution. | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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2IKG
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![BU of 2ikg by Molmil](/molmil-images/mine/2ikg) | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | 分子名称: | 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | 登録日 | 2006-10-02 | 公開日 | 2007-05-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2IKI
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![BU of 2iki by Molmil](/molmil-images/mine/2iki) | Human aldose reductase complexed with halogenated IDD-type inhibitor | 分子名称: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | 登録日 | 2006-10-02 | 公開日 | 2007-05-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2IKH
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![BU of 2ikh by Molmil](/molmil-images/mine/2ikh) | Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | 登録日 | 2006-10-02 | 公開日 | 2007-05-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2IKJ
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![BU of 2ikj by Molmil](/molmil-images/mine/2ikj) | Human aldose reductase complexed with nitro-substituted IDD-type inhibitor | 分子名称: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | 登録日 | 2006-10-02 | 公開日 | 2007-05-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2FZ9
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![BU of 2fz9 by Molmil](/molmil-images/mine/2fz9) | Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking. | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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2HVN
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![BU of 2hvn by Molmil](/molmil-images/mine/2hvn) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-29 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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2HVO
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![BU of 2hvo by Molmil](/molmil-images/mine/2hvo) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-29 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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2FZ8
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![BU of 2fz8 by Molmil](/molmil-images/mine/2fz8) | Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day soaking). | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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2FZB
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![BU of 2fzb by Molmil](/molmil-images/mine/2fzb) | Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution. | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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