6MQO
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![BU of 6mqo by Molmil](/molmil-images/mine/6mqo) | Structure of HIV-1 CA G208R | 分子名称: | Capsid protein, IODIDE ION | 著者 | Smaga, S.S, Xiong, Y. | 登録日 | 2018-10-10 | 公開日 | 2019-06-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | MxB Restricts HIV-1 by Targeting the Tri-hexamer Interface of the Viral Capsid. Structure, 27, 2019
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7VXX
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![BU of 7vxx by Molmil](/molmil-images/mine/7vxx) | Zika virus NS2B/NS3 protease bZipro(C143S) in complex with 4-amino benzamidine | 分子名称: | P-AMINO BENZAMIDINE, Serine protease NS3, Serine protease subunit NS2B | 著者 | Xiong, Y.C, Cheng, F, Zhang, J.Y, Su, H.X, Hu, H.C, Zou, Y, Li, M.J, Xu, Y.C. | 登録日 | 2021-11-13 | 公開日 | 2022-09-14 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease. Bioorg.Chem., 128, 2022
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7VXY
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![BU of 7vxy by Molmil](/molmil-images/mine/7vxy) | Zika virus NS2B/NS3 protease bZipro(C143S) in complex with D-RKOR | 分子名称: | Peptide inhibitor, Serine protease NS3, Serine protease subunit NS2B | 著者 | Xiong, Y.C, Cheng, F, Zhang, J.Y, Su, H.X, Hu, H.C, Zou, Y, Li, M.J, Xu, Y.C. | 登録日 | 2021-11-13 | 公開日 | 2022-09-14 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | 主引用文献 | Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease. Bioorg.Chem., 128, 2022
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5VT2
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7WFC
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![BU of 7wfc by Molmil](/molmil-images/mine/7wfc) | X-ray structure of HKU1-PLP2(Cys109Ser) catalytic mutant in complex with free ubiquitin | 分子名称: | 1,2-ETHANEDIOL, 60S ribosomal protein L40, Papain-like protease, ... | 著者 | Xiong, Y.X, Fu, Z.Y, Huang, H. | 登録日 | 2021-12-26 | 公開日 | 2022-12-28 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | The substrate selectivity of papain-like proteases from human-infecting coronaviruses correlates with innate immune suppression. Sci.Signal., 16, 2023
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1JL4
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![BU of 1jl4 by Molmil](/molmil-images/mine/1jl4) | CRYSTAL STRUCTURE OF THE HUMAN CD4 N-TERMINAL TWO DOMAIN FRAGMENT COMPLEXED TO A CLASS II MHC MOLECULE | 分子名称: | H-2 CLASS II HISTOCOMPATIBILITY ANTIGEN, A-K ALPHA CHAIN, A-K BETA CHAIN, ... | 著者 | Wang, J.-H, Meijers, R, Reinherz, E.L. | 登録日 | 2001-07-15 | 公開日 | 2001-09-19 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (4.3 Å) | 主引用文献 | Crystal structure of the human CD4 N-terminal two-domain fragment complexed to a class II MHC molecule. Proc.Natl.Acad.Sci.USA, 98, 2001
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5V9O
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![BU of 5v9o by Molmil](/molmil-images/mine/5v9o) | KRAS G12C inhibitor | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Westover, K, Lu, J. | 登録日 | 2017-03-23 | 公開日 | 2017-08-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C. Cell Chem Biol, 24, 2017
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7OFK
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![BU of 7ofk by Molmil](/molmil-images/mine/7ofk) | Ligand complex of RORg LBD | 分子名称: | (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2021-05-05 | 公開日 | 2022-03-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J.Med.Chem., 64, 2021
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7OFI
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![BU of 7ofi by Molmil](/molmil-images/mine/7ofi) | Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2021-05-05 | 公開日 | 2022-03-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.953 Å) | 主引用文献 | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J.Med.Chem., 64, 2021
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8CJ7
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![BU of 8cj7 by Molmil](/molmil-images/mine/8cj7) | HDAC6 selective degraded (difluoromethyl)-1,3,4-oxadiazole substrate inhibitor | 分子名称: | 6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide, Histone deacetylase 6, IODIDE ION, ... | 著者 | Sandmark, J, Ek, M, Ripa, L. | 登録日 | 2023-02-12 | 公開日 | 2023-10-18 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Selective and Bioavailable HDAC6 2-(Difluoromethyl)-1,3,4-oxadiazole Substrate Inhibitors and Modeling of Their Bioactivation Mechanism. J.Med.Chem., 66, 2023
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5NI5
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![BU of 5ni5 by Molmil](/molmil-images/mine/5ni5) | Ligand complex of RORg LBD | 分子名称: | Nuclear receptor ROR-gamma, SODIUM ION, tethered SRC2-2 peptide, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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5NI8
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![BU of 5ni8 by Molmil](/molmil-images/mine/5ni8) | Ligand complex of RORg LBD | 分子名称: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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5NIB
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![BU of 5nib by Molmil](/molmil-images/mine/5nib) | Ligand complex of RORg LBD | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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5NI7
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![BU of 5ni7 by Molmil](/molmil-images/mine/5ni7) | Ligand complex of RORg LBD | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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6R7A
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![BU of 6r7a by Molmil](/molmil-images/mine/6r7a) | Ligand complex of RORg LBD | 分子名称: | LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2019-03-28 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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6R7J
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![BU of 6r7j by Molmil](/molmil-images/mine/6r7j) | Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2019-03-29 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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6R7K
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![BU of 6r7k by Molmil](/molmil-images/mine/6r7k) | Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F, von Berg, S. | 登録日 | 2019-03-29 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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5GZR
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![BU of 5gzr by Molmil](/molmil-images/mine/5gzr) | Zika virus E protein complexed with a neutralizing antibody Z23-Fab | 分子名称: | Z23 Fab heavy chain, Z23 Fab light chain, structural protein E, ... | 著者 | Gao, G.G, Shi, Y, Peng, R, Liu, S. | 登録日 | 2016-10-01 | 公開日 | 2016-11-30 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (9.4 Å) | 主引用文献 | Molecular determinants of human neutralizing antibodies isolated from a patient infected with Zika virus Sci Transl Med, 8, 2016
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7T7L
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![BU of 7t7l by Molmil](/molmil-images/mine/7t7l) | Structure of human G9a SET-domain (EHMT2) in complex with covalent inhibitor (Compound 1) | 分子名称: | Histone-lysine N-methyltransferase EHMT2, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide, ... | 著者 | Park, K.-S, Kumar, P. | 登録日 | 2021-12-15 | 公開日 | 2022-07-06 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of the First-in-Class G9a/GLP Covalent Inhibitors. J.Med.Chem., 65, 2022
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7T7M
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![BU of 7t7m by Molmil](/molmil-images/mine/7t7m) | Structure of human GLP SET-domain (EHMT1) in complex with covalent inhibitor (Compound 1) | 分子名称: | Histone-lysine N-methyltransferase EHMT1, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide, ... | 著者 | Park, K.-S, Kumar, P. | 登録日 | 2021-12-15 | 公開日 | 2022-07-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Discovery of the First-in-Class G9a/GLP Covalent Inhibitors. J.Med.Chem., 65, 2022
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6XIE
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![BU of 6xie by Molmil](/molmil-images/mine/6xie) | PCSK9(deltaCRD) in complex with cyclic peptide 77 | 分子名称: | GLYCEROL, Peptide 77, Proprotein convertase subtilisin/kexin type 9 | 著者 | Orth, P. | 登録日 | 2020-06-19 | 公開日 | 2020-11-18 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design. J.Med.Chem., 63, 2020
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6XIB
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![BU of 6xib by Molmil](/molmil-images/mine/6xib) | PCSK9(deltaCRD) in complex with cyclic peptide 30 | 分子名称: | GLYCEROL, Peptide 30, Proprotein convertase subtilisin/kexin type 9 | 著者 | Orth, P. | 登録日 | 2020-06-19 | 公開日 | 2020-11-18 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.546 Å) | 主引用文献 | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design. J.Med.Chem., 63, 2020
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6XIC
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![BU of 6xic by Molmil](/molmil-images/mine/6xic) | PCSK9(deltaCRD) in complex with cyclic peptide 40 | 分子名称: | GLYCEROL, Peptide 40, Proprotein convertase subtilisin/kexin type 9 | 著者 | Orth, P. | 登録日 | 2020-06-19 | 公開日 | 2020-11-18 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.377 Å) | 主引用文献 | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design. J.Med.Chem., 63, 2020
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6XID
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![BU of 6xid by Molmil](/molmil-images/mine/6xid) | PCSK9(deltaCRD) in complex with cyclic peptide 51 | 分子名称: | GLYCEROL, Peptide 51, Proprotein convertase subtilisin/kexin type 9 | 著者 | Orth, P. | 登録日 | 2020-06-19 | 公開日 | 2020-11-18 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.482 Å) | 主引用文献 | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design. J.Med.Chem., 63, 2020
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6XIF
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![BU of 6xif by Molmil](/molmil-images/mine/6xif) | PCSK9(deltaCRD) in complex with cyclic peptide 83 | 分子名称: | GLYCEROL, Peptide 83, Proprotein convertase subtilisin/kexin type 9 | 著者 | Orth, P. | 登録日 | 2020-06-19 | 公開日 | 2020-11-18 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.774 Å) | 主引用文献 | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design. J.Med.Chem., 63, 2020
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