6RNE
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![BU of 6rne by Molmil](/molmil-images/mine/6rne) | DPP1 in complex with inhibitor | 分子名称: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Kack, H. | 登録日 | 2019-05-08 | 公開日 | 2019-08-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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3DL2
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![BU of 3dl2 by Molmil](/molmil-images/mine/3dl2) | Hexagonal structure of the LDH domain of Human Ubiquitin-conjugating Enzyme E2-like Isoform A | 分子名称: | PHOSPHATE ION, SODIUM ION, Ubiquitin-conjugating enzyme E2 variant 3 | 著者 | Walker, J.R, Avvakumov, G.V, Xue, S, Newman, E.M, Finerty Jr, P.J, Butler-Cole, C, Bountra, C, Wolkstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | 登録日 | 2008-06-26 | 公開日 | 2008-07-15 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural Investigation Into the L-Lactate Dehydrogenase Domain of Human Ubiquitin-Conjugating Enzyme E2-Like Isoform A. To be Published
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7QXR
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![BU of 7qxr by Molmil](/molmil-images/mine/7qxr) | Azacoelenterazine-bound Renilla-type luciferase (AncFT) | 分子名称: | 3-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-5-(phenylmethyl)-1$l^{4},4,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, Fragment transplantation onto a hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT) | 著者 | Marek, M, Schenkmayerova, A, Janin, Y.L. | 登録日 | 2022-01-27 | 公開日 | 2022-12-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.052 Å) | 主引用文献 | Catalytic mechanism for Renilla-type luciferases Nat Catal, 2023
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7QXQ
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![BU of 7qxq by Molmil](/molmil-images/mine/7qxq) | Coelenteramide-bound Renilla-type luciferase (AncFT) | 分子名称: | Fragment transplantation onto hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT), N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE | 著者 | Marek, M, Schenkmayerova, A. | 登録日 | 2022-01-27 | 公開日 | 2022-12-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.251 Å) | 主引用文献 | Catalytic mechanism for Renilla-type luciferases Nat Catal, 2023
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6T5B
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![BU of 6t5b by Molmil](/molmil-images/mine/6t5b) | KRasG12C ligand complex | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Phillips, C. | 登録日 | 2019-10-15 | 公開日 | 2020-02-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5U
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![BU of 6t5u by Molmil](/molmil-images/mine/6t5u) | KRasG12C ligand complex | 分子名称: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Phillips, C. | 登録日 | 2019-10-17 | 公開日 | 2020-02-19 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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8QQ4
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![BU of 8qq4 by Molmil](/molmil-images/mine/8qq4) | LTA4 hydrolase in complex with compound 6(R) | 分子名称: | (2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | 著者 | Srinivas, H. | 登録日 | 2023-10-03 | 公開日 | 2023-12-06 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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6T5V
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![BU of 6t5v by Molmil](/molmil-images/mine/6t5v) | KRasG12C ligand complex | 分子名称: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Phillips, C. | 登録日 | 2019-10-17 | 公開日 | 2020-02-19 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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8QPN
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![BU of 8qpn by Molmil](/molmil-images/mine/8qpn) | LTA4 hydrolase in complex with compound 6(S) | 分子名称: | (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | 著者 | Srinivas, H. | 登録日 | 2023-10-02 | 公開日 | 2023-12-06 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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8QOW
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![BU of 8qow by Molmil](/molmil-images/mine/8qow) | LTA4 hydrolase in complex with compound 2(S) | 分子名称: | (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | 著者 | Srinivas, H. | 登録日 | 2023-09-29 | 公開日 | 2023-12-06 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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6S97
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![BU of 6s97 by Molmil](/molmil-images/mine/6s97) | |
6SP8
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![BU of 6sp8 by Molmil](/molmil-images/mine/6sp8) | Structure of hyperstable haloalkane dehalogenase variant DhaA115 prepared by the 'soak-and-freeze' method under 150 bar of krypton pressure | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Haloalkane dehalogenase, ... | 著者 | Chmelova, K, Markova, K, Damborsky, J, Marek, M. | 登録日 | 2019-08-31 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst. Chem Sci, 11, 2020
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6SP5
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![BU of 6sp5 by Molmil](/molmil-images/mine/6sp5) | Structure of hyperstable haloalkane dehalogenase variant DhaA115 | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Haloalkane dehalogenase, ... | 著者 | Chmelova, K, Markova, K, Damborsky, J, Marek, M. | 登録日 | 2019-08-30 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst. Chem Sci, 11, 2020
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6RN9
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![BU of 6rn9 by Molmil](/molmil-images/mine/6rn9) | DPP1 in complex with inhibitor | 分子名称: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Kack, H. | 登録日 | 2019-05-08 | 公開日 | 2019-08-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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6RNI
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![BU of 6rni by Molmil](/molmil-images/mine/6rni) | DPP1 in complex with inhibitor | 分子名称: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Kack, H. | 登録日 | 2019-05-08 | 公開日 | 2019-08-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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2NO8
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![BU of 2no8 by Molmil](/molmil-images/mine/2no8) | |
3LQX
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![BU of 3lqx by Molmil](/molmil-images/mine/3lqx) | |
7AC0
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![BU of 7ac0 by Molmil](/molmil-images/mine/7ac0) | |
8F4Y
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![BU of 8f4y by Molmil](/molmil-images/mine/8f4y) | Crystal Structure of SARS-CoV-2 2'-O-Methyltransferase in Complex with Compound 5a covalently bound to nsp16 and nsp10 | 分子名称: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol, ... | 著者 | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | 登録日 | 2022-11-11 | 公開日 | 2023-10-18 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
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8F4S
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![BU of 8f4s by Molmil](/molmil-images/mine/8f4s) | Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with Compound 5a bound to the Cryptic Pocket of nsp16 | 分子名称: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, FORMIC ACID, ... | 著者 | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | 登録日 | 2022-11-11 | 公開日 | 2023-10-18 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
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7O70
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![BU of 7o70 by Molmil](/molmil-images/mine/7o70) | KRasG12C ligand complex | 分子名称: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | 著者 | Phillips, C. | 登録日 | 2021-04-12 | 公開日 | 2022-04-20 | 最終更新日 | 2022-05-25 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7O83
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![BU of 7o83 by Molmil](/molmil-images/mine/7o83) | KRasG12C ligand complex | 分子名称: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Phillips, C, Breed, J. | 登録日 | 2021-04-14 | 公開日 | 2022-04-20 | 最終更新日 | 2022-05-25 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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5ZHE
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![BU of 5zhe by Molmil](/molmil-images/mine/5zhe) | STRUCTURE OF E. COLI UNDECAPRENYL DIPHOSPHATE SYNTHASE IN COMPLEX WITH BPH-981 | 分子名称: | 2-hydroxy-6-(tetradecyloxy)benzoic acid, Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) | 著者 | Gao, J, Liu, W.D, Zheng, Y.Y, Ko, T.P, Chen, C.C, Guo, R.T. | 登録日 | 2018-03-13 | 公開日 | 2019-03-13 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Discovery of Lipophilic Bisphosphonates That Target Bacterial Cell Wall and Quinone Biosynthesis. J.Med.Chem., 62, 2019
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7OO7
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![BU of 7oo7 by Molmil](/molmil-images/mine/7oo7) | KRasG12C ligand complex | 分子名称: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | 著者 | Phillips, C. | 登録日 | 2021-05-26 | 公開日 | 2022-04-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7OMO
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![BU of 7omo by Molmil](/molmil-images/mine/7omo) | |