7NA2
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![BU of 7na2 by Molmil](/molmil-images/mine/7na2) | HDM2 in complex with compound 56 | 分子名称: | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2 | 著者 | Scapin, G. | 登録日 | 2021-06-19 | 公開日 | 2021-11-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7NA4
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![BU of 7na4 by Molmil](/molmil-images/mine/7na4) | HDM2 in complex with compound 63 | 分子名称: | 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Scapin, G. | 登録日 | 2021-06-19 | 公開日 | 2021-11-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7NA1
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![BU of 7na1 by Molmil](/molmil-images/mine/7na1) | HDM2 in complex with compound 2 | 分子名称: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid, CITRIC ACID, E3 ubiquitin-protein ligase Mdm2, ... | 著者 | Scapin, G. | 登録日 | 2021-06-19 | 公開日 | 2021-11-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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3LON
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![BU of 3lon by Molmil](/molmil-images/mine/3lon) | HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir | 分子名称: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ... | 著者 | Prongay, A.J. | 登録日 | 2010-02-04 | 公開日 | 2011-01-19 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor To be Published
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5HMK
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![BU of 5hmk by Molmil](/molmil-images/mine/5hmk) | HDM2 in complex with a 3,3-Disubstituted Piperidine | 分子名称: | E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone | 著者 | Scapin, G. | 登録日 | 2016-01-16 | 公開日 | 2016-04-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5HMH
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![BU of 5hmh by Molmil](/molmil-images/mine/5hmh) | HDM2 in complex with a 3,3-Disubstituted Piperidine | 分子名称: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Scapin, G. | 登録日 | 2016-01-16 | 公開日 | 2016-04-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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3LOX
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![BU of 3lox by Molmil](/molmil-images/mine/3lox) | HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound | 分子名称: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | 著者 | Prongay, A.J. | 登録日 | 2010-02-04 | 公開日 | 2011-02-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor. Bioorg.Med.Chem.Lett., 20, 2010
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7BZJ
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![BU of 7bzj by Molmil](/molmil-images/mine/7bzj) | The Discovery of Benzhydrol-Oxaborole Hybrid Derivatives as Leucyl-tRNA Synthetase Inhibitors | 分子名称: | Leucine--tRNA ligase, [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium | 著者 | Liu, R.J, Li, H, Wang, E.D, Zhou, H. | 登録日 | 2020-04-28 | 公開日 | 2020-12-09 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of benzhydrol-oxaborole derivatives as Streptococcus pneumoniae leucyl-tRNA synthetase inhibitors. Bioorg.Med.Chem., 29, 2021
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5WTA
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![BU of 5wta by Molmil](/molmil-images/mine/5wta) | Crystal Structure of Staphylococcus aureus SdrE apo form | 分子名称: | Serine-aspartate repeat-containing protein E | 著者 | Wu, M, Zhang, Y, Hang, T, Wang, C, Yang, Y, Zang, J, Zhang, M, Zhang, X. | 登録日 | 2016-12-10 | 公開日 | 2017-07-19 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Staphylococcus aureus SdrE captures complement factor H's C-terminus via a novel 'close, dock, lock and latch' mechanism for complement evasion Biochem. J., 474, 2017
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5WTB
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![BU of 5wtb by Molmil](/molmil-images/mine/5wtb) | Complex Structure of Staphylococcus aureus SdrE with human complement factor H | 分子名称: | Peptide from Complement factor H, Serine-aspartate repeat-containing protein E | 著者 | Wu, M, Zhang, Y, Hang, T, Wang, C, Yang, Y, Zang, J, Zhang, M, Zhang, X. | 登録日 | 2016-12-10 | 公開日 | 2017-07-19 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Staphylococcus aureus SdrE captures complement factor H's C-terminus via a novel 'close, dock, lock and latch' mechanism for complement evasion Biochem. J., 474, 2017
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7UP2
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![BU of 7up2 by Molmil](/molmil-images/mine/7up2) | NDM1-inhibitor co-structure | 分子名称: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | 著者 | Scapin, G, Fischmann, T.O. | 登録日 | 2022-04-14 | 公開日 | 2023-03-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UP1
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![BU of 7up1 by Molmil](/molmil-images/mine/7up1) | NDM1-inhibitor co-structure | 分子名称: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | 著者 | Scapin, G, Fischmann, T.O. | 登録日 | 2022-04-14 | 公開日 | 2023-03-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UP3
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![BU of 7up3 by Molmil](/molmil-images/mine/7up3) | NDM1-inhibitor co-structure | 分子名称: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ... | 著者 | Scapin, G, Fischmann, T.O. | 登録日 | 2022-04-14 | 公開日 | 2023-03-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UOX
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![BU of 7uox by Molmil](/molmil-images/mine/7uox) | NDM1-inhibitor co-structure | 分子名称: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ... | 著者 | Scapin, G, Fischmann, T.O. | 登録日 | 2022-04-14 | 公開日 | 2023-03-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (0.99 Å) | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UOY
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![BU of 7uoy by Molmil](/molmil-images/mine/7uoy) | NDM1-inhibitor co-structure | 分子名称: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | 著者 | Scapin, G, Fischmann, T.O. | 登録日 | 2022-04-14 | 公開日 | 2023-03-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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2RA0
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![BU of 2ra0 by Molmil](/molmil-images/mine/2ra0) | X-ray Structure of FXa in complex with 7-fluoroindazole | 分子名称: | 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide, Coagulation factor X | 著者 | Abad, M.C. | 登録日 | 2007-09-14 | 公開日 | 2008-01-29 | 最終更新日 | 2021-10-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 7-fluoroindazoles as potent and selective inhibitors of factor xa. J.Med.Chem., 51, 2008
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2R2M
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![BU of 2r2m by Molmil](/molmil-images/mine/2r2m) | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | 分子名称: | Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | 著者 | Spurlino, J. | 登録日 | 2007-08-27 | 公開日 | 2008-08-26 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors Bioorg.Med.Chem.Lett., 17, 2007
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1ICT
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![BU of 1ict by Molmil](/molmil-images/mine/1ict) | MONOCLINIC FORM OF HUMAN TRANSTHYRETIN COMPLEXED WITH THYROXINE (T4) | 分子名称: | 3,5,3',5'-TETRAIODO-L-THYRONINE, TRANSTHYRETIN | 著者 | Wojtczak, A, Neumann, P, Cody, V. | 登録日 | 2001-04-02 | 公開日 | 2002-04-03 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Structure of a new polymorphic monoclinic form of human transthyretin at 3 A resolution reveals a mixed complex between unliganded and T4-bound tetramers of TTR. Acta Crystallogr.,Sect.D, 57, 2001
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8IW5
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![BU of 8iw5 by Molmil](/molmil-images/mine/8iw5) | Crystal structure of liprin-beta H2H3 dimer | 分子名称: | CALCIUM ION, Liprin-beta-1 | 著者 | Zhang, J, Chen, S, Wei, Z. | 登録日 | 2023-03-29 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | KANK1 shapes focal adhesions by orchestrating protein binding, mechanical force sensing, and phase separation. Cell Rep, 42, 2023
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8IW0
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![BU of 8iw0 by Molmil](/molmil-images/mine/8iw0) | Crystal structure of the KANK1/liprin-beta1 complex | 分子名称: | Liprin-beta-1,KN motif and ankyrin repeat domain-containing protein 1 | 著者 | Zhang, J, Chen, S, Wei, Z, Yu, C. | 登録日 | 2023-03-29 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | KANK1 shapes focal adhesions by orchestrating protein binding, mechanical force sensing, and phase separation. Cell Rep, 42, 2023
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8IVZ
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![BU of 8ivz by Molmil](/molmil-images/mine/8ivz) | Crystal structure of talin R7 in complex with KANK1 KN motif | 分子名称: | KN motif and ankyrin repeat domains 1, Talin-1 | 著者 | Xu, Y, Li, K, Wei, Z, Cong, Y. | 登録日 | 2023-03-29 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | KANK1 shapes focal adhesions by orchestrating protein binding, mechanical force sensing, and phase separation. Cell Rep, 42, 2023
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5HMI
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![BU of 5hmi by Molmil](/molmil-images/mine/5hmi) | HDM2 in complex with a 3,3-Disubstituted Piperidine | 分子名称: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone | 著者 | Scapin, G. | 登録日 | 2016-01-16 | 公開日 | 2016-04-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5C45
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![BU of 5c45 by Molmil](/molmil-images/mine/5c45) | Selective Small Molecule Inhibition of the FMN Riboswitch | 分子名称: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | 著者 | Fischmann, T.O. | 登録日 | 2015-06-17 | 公開日 | 2015-10-07 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | 主引用文献 | Selective small-molecule inhibition of an RNA structural element. Nature, 526, 2015
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7YF3
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![BU of 7yf3 by Molmil](/molmil-images/mine/7yf3) | |
7YF4
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![BU of 7yf4 by Molmil](/molmil-images/mine/7yf4) | |