6D4D
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![BU of 6d4d by Molmil](/molmil-images/mine/6d4d) | Crystal structure of the PTP epsilon D1 domain | Descriptor: | Receptor-type tyrosine-protein phosphatase epsilon | Authors: | Lountos, G.T, Raran-Kurussi, S, Zhao, B.M, Dyas, B.K, Austin, B.P, Burke Jr, T.R, Ulrich, R.G, Waugh, D.S. | Deposit date: | 2018-04-18 | Release date: | 2018-10-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design. Acta Crystallogr D Struct Biol, 74, 2018
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7XWR
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6D4T
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![BU of 6d4t by Molmil](/molmil-images/mine/6d4t) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054) | Descriptor: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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7XWQ
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6D5H
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![BU of 6d5h by Molmil](/molmil-images/mine/6d5h) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | 6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole, CHLORIDE ION, FORMIC ACID, ... | Authors: | Phan, J, Hodges, T, Fesik, S.W. | Deposit date: | 2018-04-19 | Release date: | 2018-09-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS. J. Med. Chem., 61, 2018
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7Y6B
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![BU of 7y6b by Molmil](/molmil-images/mine/7y6b) | Crystal structure of the EscE/EsaH complex | Descriptor: | EscE/YscE/SsaE family type III secretion system needle protein co-chaperone, EscG/YscG/SsaH family type III secretion system needle protein co-chaperone | Authors: | Zeng, Z.X, Xiao, S.B, Liao, L.J, Zhou, Y.Z. | Deposit date: | 2022-06-18 | Release date: | 2022-07-20 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Secreted in a Type III Secretion System-Dependent Manner, EsaH and EscE Are the Cochaperones of the T3SS Needle Protein EsaG of Edwardsiella piscicida. Mbio, 13, 2022
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7Y7T
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![BU of 7y7t by Molmil](/molmil-images/mine/7y7t) | QDE-1 in complex with 12nt DNA template, ATP and 3'-dGTP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*AP*G*AP*GP*AP*CP*CP*TP*TP*TP*T)-3'), GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Cui, R.X, Gan, J.H, Ma, J.B. | Deposit date: | 2022-06-22 | Release date: | 2022-09-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insights into the dual activities of the two-barrel RNA polymerase QDE-1. Nucleic Acids Res., 50, 2022
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6D6L
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7XWP
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6DHY
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6D7J
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6D8L
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6D9O
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6DMZ
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![BU of 6dmz by Molmil](/molmil-images/mine/6dmz) | Solution structure of ZmD32 | Descriptor: | Flower-specific gamma-thionin | Authors: | Harvey, P.J, Craik, D.J. | Deposit date: | 2018-06-05 | Release date: | 2019-05-15 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Salt-Tolerant Antifungal and Antibacterial Activities of the Corn Defensin ZmD32. Front Microbiol, 10, 2019
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6DAN
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![BU of 6dan by Molmil](/molmil-images/mine/6dan) | PhdJ WT 2 Angstroms resolution | Descriptor: | CHLORIDE ION, PhdJ | Authors: | Medellin, B.P, LeVieux, J.A, Zhang, Y.J, Whitman, C.P. | Deposit date: | 2018-05-01 | Release date: | 2019-04-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | Structural Characterization of the Hydratase-Aldolases, NahE and PhdJ: Implications for the Specificity, Catalysis, and N-Acetylneuraminate Lyase Subgroup of the Aldolase Superfamily. Biochemistry, 57, 2018
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6DIU
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![BU of 6diu by Molmil](/molmil-images/mine/6diu) | Crystal structure of HCV NS3/4A protease in complex with P4-3(AJ-74) | Descriptor: | 1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, GLYCEROL, NS3 protease, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.868 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
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6DBN
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![BU of 6dbn by Molmil](/molmil-images/mine/6dbn) | Jak1 with compound 23 | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | Authors: | Vajdos, F.F. | Deposit date: | 2018-05-03 | Release date: | 2018-08-29 | Last modified: | 2018-11-07 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
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8E5U
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![BU of 8e5u by Molmil](/molmil-images/mine/8e5u) | Co-crystal structure of Chaetomium glucosidase with compound 9 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-22 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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6DJ1
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![BU of 6dj1 by Molmil](/molmil-images/mine/6dj1) | Wild-type HIV-1 protease in complex with Lopinavir | Descriptor: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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8E3J
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![BU of 8e3j by Molmil](/molmil-images/mine/8e3j) | Co-crystal structure of Chaetomium glucosidase with compound 4 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E3P
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![BU of 8e3p by Molmil](/molmil-images/mine/8e3p) | Co-crystal structure of Chaetomium glucosidase with compound 5 | Descriptor: | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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7XVZ
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6DCG
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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5JXM
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![BU of 5jxm by Molmil](/molmil-images/mine/5jxm) | Crystal Structure of Prenyltransferase PriB Apo Form | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, PriB | Authors: | Cao, H, Elshahawi, S, Benach, J, Wasserman, S.R, Morisco, L.L, Koss, J.W, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2016-05-13 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structure and specificity of a permissive bacterial C-prenyltransferase. Nat. Chem. Biol., 13, 2017
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6DLJ
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