7A06
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![BU of 7a06 by Molmil](/molmil-images/mine/7a06) | Structure of human CKa1 in complex with compound o | 分子名称: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | 著者 | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | 登録日 | 2020-08-06 | 公開日 | 2020-09-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism. Eur.J.Med.Chem., 207, 2020
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6N6M
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![BU of 6n6m by Molmil](/molmil-images/mine/6n6m) | Crystal Structure of ATPase delta1-79 Spa47 R189A | 分子名称: | ATP synthase SpaL/MxiB, SULFATE ION | 著者 | Morales, Y, Johnson, S.J, Demler, H.J, Dickenson, N.E. | 登録日 | 2018-11-26 | 公開日 | 2019-06-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.788 Å) | 主引用文献 | Interfacial amino acids support Spa47 oligomerization and shigella type three secretion system activation. Proteins, 87, 2019
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6N70
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![BU of 6n70 by Molmil](/molmil-images/mine/6n70) | Crystal Structure of ATPase delta1-79 Spa47 R191A | 分子名称: | ATP synthase SpaL/MxiB | 著者 | Morales, Y, Olsen, K.J, Johnson, S.J, Demler, H.J, Dickenson, N.E. | 登録日 | 2018-11-27 | 公開日 | 2019-06-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.738 Å) | 主引用文献 | Interfacial amino acids support Spa47 oligomerization and shigella type three secretion system activation. Proteins, 87, 2019
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1FTW
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![BU of 1ftw by Molmil](/molmil-images/mine/1ftw) | STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN | 分子名称: | (5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione, GLYCOGEN PHOSPHORYLASE, PYRIDOXAL-5'-PHOSPHATE | 著者 | Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N. | 登録日 | 2000-09-13 | 公開日 | 2000-10-04 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase. Proteins, 61, 2005
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6MO4
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![BU of 6mo4 by Molmil](/molmil-images/mine/6mo4) | Co-Crystal structure of P. aeruginosa LpxC-50067 complex | 分子名称: | MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | 著者 | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | 登録日 | 2018-10-04 | 公開日 | 2019-07-17 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.844 Å) | 主引用文献 | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MOD
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![BU of 6mod by Molmil](/molmil-images/mine/6mod) | Co-Crystal structure of P. aeruginosa LpxC-50432 complex | 分子名称: | GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ... | 著者 | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | 登録日 | 2018-10-04 | 公開日 | 2019-07-17 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6ZU3
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![BU of 6zu3 by Molmil](/molmil-images/mine/6zu3) | |
6N0P
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![BU of 6n0p by Molmil](/molmil-images/mine/6n0p) | |
6N1L
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![BU of 6n1l by Molmil](/molmil-images/mine/6n1l) | The complement inhibitory domain of B. burgdorferi BBK32. | 分子名称: | Fibronectin-binding protein BBK32 | 著者 | Garcia, B.L. | 登録日 | 2018-11-09 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.722 Å) | 主引用文献 | Structural determination of the complement inhibitory domain of Borrelia burgdorferi BBK32 provides insight into classical pathway complement evasion by lyme disease spirochetes. PLoS Pathog., 15, 2019
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1FTQ
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![BU of 1ftq by Molmil](/molmil-images/mine/1ftq) | STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN | 分子名称: | (5S,7R,8S,9S,10R)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione, GLYCOGEN PHOSPHORYLASE, INOSINIC ACID, ... | 著者 | Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N. | 登録日 | 2000-09-13 | 公開日 | 2000-10-04 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase. Proteins, 61, 2005
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6N5F
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![BU of 6n5f by Molmil](/molmil-images/mine/6n5f) | Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 3 | 分子名称: | Epoxide hydrolase TrEH, N-(8-amino-8-oxooctyl)nonanamide | 著者 | Oliveira, G.S, Adriani, P.P, Ribeiro, J.A, Morisseau, C, Hammock, B.D, Dias, M.V, Chambergo, F.S. | 登録日 | 2018-11-21 | 公開日 | 2019-11-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors. Int. J. Biol. Macromol., 129, 2019
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6N5G
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![BU of 6n5g by Molmil](/molmil-images/mine/6n5g) | Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 2 | 分子名称: | 4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide, Epoxide hydrolase TrEH | 著者 | Oliveira, G.S, Adriani, P.P, Ribeiro, J.A, Morisseau, C, Hammock, B.D, Dias, M.V, Chambergo, F.S. | 登録日 | 2018-11-21 | 公開日 | 2019-11-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors. Int. J. Biol. Macromol., 129, 2019
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6N71
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![BU of 6n71 by Molmil](/molmil-images/mine/6n71) | Crystal Structure of ATPase delta1-79 Spa47 R191E | 分子名称: | Probable ATP synthase SpaL/MxiB | 著者 | Morales, Y, Olsen, K.J, Johnson, S.J, Demler, H.J, Dickenson, N.E. | 登録日 | 2018-11-27 | 公開日 | 2019-06-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Interfacial amino acids support Spa47 oligomerization and shigella type three secretion system activation. Proteins, 87, 2019
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6NIP
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![BU of 6nip by Molmil](/molmil-images/mine/6nip) | Crystal structure of a human anti-ZIKV-DENV neutralizing antibody MZ1 in complex with ZIKV E glycoprotein | 分子名称: | Envelope protein E, MZ1 Heavy chain, MZ1 Light Chain | 著者 | Sankhala, R.S, Dussupt, V, Donofrio, G, Choe, M, Modjarrad, K, Michael, N.L, Krebs, S.J, Joyce, M.G. | 登録日 | 2018-12-31 | 公開日 | 2019-12-25 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (4.16 Å) | 主引用文献 | Potent Zika and dengue cross-neutralizing antibodies induced by Zika vaccination in a dengue-experienced donor. Nat Med, 26, 2020
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6W2G
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![BU of 6w2g by Molmil](/molmil-images/mine/6w2g) | Crystal Structure of Y188G Variant of the Internal UBA Domain of HHR23A in Monoclinic Unit Cell | 分子名称: | 1,2-ETHANEDIOL, UV excision repair protein RAD23 homolog A | 著者 | Bowler, B.E, Zeng, B, Becht, D.C, Rothfuss, M, Sprang, S.R, Mou, T.-C. | 登録日 | 2020-03-05 | 公開日 | 2021-03-10 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | High-Accuracy Prediction of Stabilizing Surface Mutations to the Three-Helix Bundle, UBA(1), with EmCAST. J.Am.Chem.Soc., 145, 2023
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6W29
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![BU of 6w29 by Molmil](/molmil-images/mine/6w29) | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013) | 分子名称: | 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | 登録日 | 2020-03-05 | 公開日 | 2021-03-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box. Acs Infect Dis., 7, 2021
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6W2N
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![BU of 6w2n by Molmil](/molmil-images/mine/6w2n) | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC009) | 分子名称: | 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | 登録日 | 2020-03-06 | 公開日 | 2021-03-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box. Acs Infect Dis., 7, 2021
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6W59
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![BU of 6w59 by Molmil](/molmil-images/mine/6w59) | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC063) | 分子名称: | 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | 登録日 | 2020-03-12 | 公開日 | 2021-03-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box. Acs Infect Dis., 7, 2021
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6W2I
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![BU of 6w2i by Molmil](/molmil-images/mine/6w2i) | Crystal Structure of Y188G Variant of the Internal UBA Domain of HHR23A | 分子名称: | GLYCEROL, UV excision repair protein RAD23 homolog A | 著者 | Bowler, B.E, Zeng, B, Becht, D.C, Rothfuss, M, Sprang, S.R, Mou, T.-C. | 登録日 | 2020-03-05 | 公開日 | 2021-03-10 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | High-Accuracy Prediction of Stabilizing Surface Mutations to the Three-Helix Bundle, UBA(1), with EmCAST. J.Am.Chem.Soc., 145, 2023
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1G5X
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![BU of 1g5x by Molmil](/molmil-images/mine/1g5x) | The Structure of Beta-Ketoacyl-[Acyl Carrier Protein] Synthase I | 分子名称: | BETA-KETOACYL ACYL CARRIER PROTEIN SYNTHASE I | 著者 | Zhang, Y.M, Rao, M.S, Heath, R.J, Price, A.C, Olson, A.J, Rock, C.O, White, S.W. | 登録日 | 2000-11-02 | 公開日 | 2000-11-15 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Identification and analysis of the acyl carrier protein (ACP) docking site on beta-ketoacyl-ACP synthase III. J.Biol.Chem., 276, 2001
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6W49
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![BU of 6w49 by Molmil](/molmil-images/mine/6w49) | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC010) | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, Malic enzyme, ... | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | 登録日 | 2020-03-10 | 公開日 | 2021-04-07 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box. Acs Infect Dis., 7, 2021
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6W57
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![BU of 6w57 by Molmil](/molmil-images/mine/6w57) | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC069) | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme, ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | 登録日 | 2020-03-12 | 公開日 | 2021-04-07 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box. Acs Infect Dis., 7, 2021
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7CBG
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![BU of 7cbg by Molmil](/molmil-images/mine/7cbg) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | 分子名称: | (2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide, Threonine--tRNA ligase, ZINC ION | 著者 | Guo, J, Chen, B, Zhou, H. | 登録日 | 2020-06-12 | 公開日 | 2020-10-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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7AXO
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![BU of 7axo by Molmil](/molmil-images/mine/7axo) | Structure of SARS-CoV-2 Main Protease bound to AR-42. | 分子名称: | 3C-like proteinase, AR-42, DIMETHYL SULFOXIDE | 著者 | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | 登録日 | 2020-11-10 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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7AWW
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![BU of 7aww by Molmil](/molmil-images/mine/7aww) | Structure of SARS-CoV-2 Main Protease bound to Clonidine | 分子名称: | 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | 登録日 | 2020-11-09 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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