2YKJ
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![BU of 2ykj by Molmil](/molmil-images/mine/2ykj) | Tricyclic series of Hsp90 inhibitors | 分子名称: | 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Dupuy, A, Vallee, F. | 登録日 | 2011-05-27 | 公開日 | 2011-10-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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6M2O
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2YHD
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![BU of 2yhd by Molmil](/molmil-images/mine/2yhd) | Human androgen receptor in complex with AF2 small molecule inhibitor | 分子名称: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol, ANDROGEN RECEPTOR, SULFATE ION, ... | 著者 | AxerioCilies, P, Lack, N.A, ShashiNayana, M.R, Chan, K.H, Yeung, A, LeBlanc, E, Guns, E, Rennie, P, Cherkasov, A. | 登録日 | 2011-04-28 | 公開日 | 2011-09-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Inhibitors of Androgen Receptor Activation Function-2 (Af2) Site Identified Through Virtual Screening. J.Med.Chem., 54, 2011
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8DDI
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![BU of 8ddi by Molmil](/molmil-images/mine/8ddi) | |
7EIB
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8DDM
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7EG1
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![BU of 7eg1 by Molmil](/molmil-images/mine/7eg1) | Cryo-EM structure of DNMDP-induced PDE3A-SLFN12 complex | 分子名称: | (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one, MAGNESIUM ION, Schlafen family member 12, ... | 著者 | Liu, N, Chen, J, Wang, X.D, Wang, H.W. | 登録日 | 2021-03-23 | 公開日 | 2021-11-03 | 最終更新日 | 2022-05-25 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Structure of PDE3A-SLFN12 complex and structure-based design for a potent apoptosis inducer of tumor cells. Nat Commun, 12, 2021
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4Q06
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![BU of 4q06 by Molmil](/molmil-images/mine/4q06) | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | 分子名称: | 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2014-04-01 | 公開日 | 2015-01-28 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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3IB0
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![BU of 3ib0 by Molmil](/molmil-images/mine/3ib0) | Structural basis of the prevention of NSAID-induced damage of the gastrointestinal tract by C-terminal half (C-lobe) of bovine colostrum protein lactoferrin: Binding and structural studies of C-lobe complex with diclofenac | 分子名称: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | 著者 | Mir, R, Singh, N, Sinha, M, Sharma, S, Kaur, P, Srinivasan, A, Singh, T.P. | 登録日 | 2009-07-15 | 公開日 | 2009-08-11 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | The structural basis for the prevention of nonsteroidal antiinflammatory drug-induced gastrointestinal tract damage by the C-lobe of bovine colostrum lactoferrin Biophys.J., 97, 2009
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3IFL
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![BU of 3ifl by Molmil](/molmil-images/mine/3ifl) | X-ray structure of amyloid beta peptide:antibody (Abeta1-7:12A11) complex | 分子名称: | 12A11 FAB antibody heavy chain, 12A11 FAB antibody light chain, Amyloid beta A4 protein | 著者 | Weis, W.I, Feinberg, H, Basi, G.S, Schenk, D. | 登録日 | 2009-07-24 | 公開日 | 2009-11-17 | 最終更新日 | 2013-06-19 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural correlates of antibodies associated with acute reversal of amyloid beta-related behavioral deficits in a mouse model of Alzheimer disease. J.Biol.Chem., 285, 2010
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8J4F
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![BU of 8j4f by Molmil](/molmil-images/mine/8j4f) | Structure of human Nav1.7 in complex with Hardwickii acid | 分子名称: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, (4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | 著者 | Wu, Q.R, Yan, N. | 登録日 | 2023-04-19 | 公開日 | 2023-06-14 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | Structural mapping of Na v 1.7 antagonists. Nat Commun, 14, 2023
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4Q1X
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![BU of 4q1x by Molmil](/molmil-images/mine/4q1x) | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ASPARTYL PROTEASE, GLYCEROL, ... | 著者 | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | 登録日 | 2014-04-04 | 公開日 | 2015-02-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease. J.Am.Chem.Soc., 136, 2014
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2J7F
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![BU of 2j7f by Molmil](/molmil-images/mine/2j7f) | Beta-glucosidase from Thermotoga maritima in complex with carboxylate- substituted glucoimidazole | 分子名称: | ACETATE ION, BETA-GLUCOSIDASE A, CALCIUM ION, ... | 著者 | Gloster, T.M, Zechel, D, Vasella, A, Davies, G.J. | 登録日 | 2006-10-07 | 公開日 | 2006-10-18 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics. J.Am.Chem.Soc., 129, 2007
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3ICZ
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![BU of 3icz by Molmil](/molmil-images/mine/3icz) | Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with 1-(2,2-Bis-phosphono-ethyl)-3-butyl-pyridinium and isopentenyl pyrophosphate | 分子名称: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium, Farnesyl pyrophosphate synthase, ... | 著者 | Amzel, L.M, Huang, C.H, Gabelli, S.B, Oldfield, E. | 登録日 | 2009-07-19 | 公開日 | 2010-02-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Binding of nitrogen-containing bisphosphonates (N-BPs) to the Trypanosoma cruzi farnesyl diphosphate synthase homodimer. Proteins, 78, 2010
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3IJO
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![BU of 3ijo by Molmil](/molmil-images/mine/3ijo) | Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, althiazide | 分子名称: | (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, GLUTAMIC ACID, Glutamate receptor 2, ... | 著者 | Ptak, C.P, Ahmed, A.H, Oswald, R.E. | 登録日 | 2009-08-04 | 公開日 | 2009-09-15 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.003 Å) | 主引用文献 | Probing the allosteric modulator binding site of GluR2 with thiazide derivatives Biochemistry, 48, 2009
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6B31
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![BU of 6b31 by Molmil](/molmil-images/mine/6b31) | Structure of RORgt in complex with a novel inverse agonist 2 | 分子名称: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide, Nuclear receptor ROR-gamma | 著者 | Skene, R.J, Hoffman, I. | 登録日 | 2017-09-20 | 公開日 | 2018-08-01 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (3.18 Å) | 主引用文献 | Identification of novel quinazolinedione derivatives as ROR gamma t inverse agonist. Bioorg. Med. Chem., 26, 2018
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2J7D
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![BU of 2j7d by Molmil](/molmil-images/mine/2j7d) | Beta-glucosidase from Thermotoga maritima in complex with methoxycarbonyl-substituted glucoimidazole | 分子名称: | ACETATE ION, BETA-GLUCOSIDASE A, CALCIUM ION, ... | 著者 | Gloster, T.M, Zechel, D, Vasella, A, Davies, G.J. | 登録日 | 2006-10-06 | 公開日 | 2006-10-18 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics. J.Am.Chem.Soc., 129, 2007
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7EFR
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![BU of 7efr by Molmil](/molmil-images/mine/7efr) | Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (T27W,N330Y) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | 著者 | Lu, G.W, Ye, F, Lin, X. | 登録日 | 2021-03-23 | 公開日 | 2021-11-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.494 Å) | 主引用文献 | S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis. Signal Transduct Target Ther, 6, 2021
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7EFP
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![BU of 7efp by Molmil](/molmil-images/mine/7efp) | Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (S19W,N330Y) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | 著者 | Lu, G.W, Ye, F, Lin, X. | 登録日 | 2021-03-22 | 公開日 | 2021-11-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.698 Å) | 主引用文献 | S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis. Signal Transduct Target Ther, 6, 2021
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2J78
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![BU of 2j78 by Molmil](/molmil-images/mine/2j78) | Beta-glucosidase from Thermotoga maritima in complex with gluco- hydroximolactam | 分子名称: | (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,5-TETRAHYDROPYRIDINE-3,4,5-TRIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Gloster, T.M, Zechel, D, Vasella, A, Davies, G.J. | 登録日 | 2006-10-06 | 公開日 | 2006-10-18 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics. J.Am.Chem.Soc., 129, 2007
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6MG5
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![BU of 6mg5 by Molmil](/molmil-images/mine/6mg5) | Structure of full-length human lambda-6A light chain JTO in complex with coumarin 1 | 分子名称: | 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one, Light chain JTO, PHOSPHATE ION | 著者 | Morgan, G.J, Yan, N.L, Mortenson, D.E, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | 登録日 | 2018-09-12 | 公開日 | 2019-04-10 | 最終更新日 | 2019-12-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Stabilization of amyloidogenic immunoglobulin light chains by small molecules. Proc.Natl.Acad.Sci.USA, 116, 2019
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6B0Z
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![BU of 6b0z by Molmil](/molmil-images/mine/6b0z) | IDH1 R132H mutant in complex with IDH305 | 分子名称: | (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | 著者 | Xie, X, Kulathila, R. | 登録日 | 2017-09-15 | 公開日 | 2017-11-08 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.334 Å) | 主引用文献 | Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor. ACS Med Chem Lett, 8, 2017
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8DEW
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![BU of 8dew by Molmil](/molmil-images/mine/8dew) | |
7E5N
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![BU of 7e5n by Molmil](/molmil-images/mine/7e5n) | crystal structure of cis assembled TROP-2 | 分子名称: | Tumor-associated calcium signal transducer 2 | 著者 | Sun, M, Zhang, H, Chai, Y, Qi, J, Gao, G.F, Tan, S. | 登録日 | 2021-02-19 | 公開日 | 2021-12-15 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Structural insights into the cis and trans assembly of human trophoblast cell surface antigen 2. Iscience, 24, 2021
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6ME6
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![BU of 6me6 by Molmil](/molmil-images/mine/6me6) | XFEL crystal structure of human melatonin receptor MT2 in complex with 2-phenylmelatonin | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, Soluble cytochrome b562,Melatonin receptor type 1B,Rubredoxin, ... | 著者 | Johansson, L.C, Stauch, B, McCorvy, J, Han, G.W, Patel, N, Batyuk, A, Gati, C, Li, C, Grandner, J, Hao, S, Olsen, R.H.J, Tribo, A.R, Zaare, S, Zhu, L, Zatsepin, N.A, Weierstall, U, Liu, W, Roth, B.L, Katritch, V, Cherezov, V. | 登録日 | 2018-09-05 | 公開日 | 2019-04-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | XFEL structures of the human MT2melatonin receptor reveal the basis of subtype selectivity. Nature, 569, 2019
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