5ACX
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![BU of 5acx by Molmil](/molmil-images/mine/5acx) | VIM-2-2, Discovery of novel inhibitor scaffolds against the metallo- beta-lactamase VIM-2 by SPR based fragment screening | Descriptor: | 2-(4-fluorophenyl)carbonylbenzoic acid, BETA-LACTAMASE, CHLORIDE ION, ... | Authors: | Christopeit, T, Carlsen, T.J.O, Helland, R, Leiros, H.K.S. | Deposit date: | 2015-08-18 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Novel Inhibitor Scaffolds Against the Metallo-Beta-Lactamase Vim-2 by Spr Based Fragment Screening J.Med.Chem., 58, 2015
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6X81
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4ZV7
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7D9K
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6X8E
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![BU of 6x8e by Molmil](/molmil-images/mine/6x8e) | Crystal structure of JAK2 with Compound 11 | Descriptor: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6X8G
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![BU of 6x8g by Molmil](/molmil-images/mine/6x8g) | Crystal structure of TYK2 with Compound 22 | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6XL3
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![BU of 6xl3 by Molmil](/molmil-images/mine/6xl3) | Mastigocladopsis repens rhodopsin chloride pump | Descriptor: | CHLORIDE ION, DECANE, Mastigocladopsis repens rhodopsin chloride pump, ... | Authors: | Besaw, J.E, Ernst, O.P, Ou, W, Morizumi, T. | Deposit date: | 2020-06-28 | Release date: | 2020-07-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | The crystal structures of a chloride-pumping microbial rhodopsin and its proton-pumping mutant illuminate proton transfer determinants. J.Biol.Chem., 295, 2020
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6L1B
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![BU of 6l1b by Molmil](/molmil-images/mine/6l1b) | Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | Authors: | Shoji, O, Yonemura, K. | Deposit date: | 2019-09-28 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3 Acs Catalysis, 10, 2020
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4ZW6
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6X8X
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6X9A
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7D9Y
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5AGV
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![BU of 5agv by Molmil](/molmil-images/mine/5agv) | The sliding clamp of Mycobacterium tuberculosis in complex with a natural product. | Descriptor: | (R,R)-2,3-BUTANEDIOL, CALCIUM ION, CYCLOHEXYL GRISELIMYCIN, ... | Authors: | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | Deposit date: | 2015-02-03 | Release date: | 2015-06-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins. Science, 348, 2015
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6LH7
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7D8H
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6XMK
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![BU of 6xmk by Molmil](/molmil-images/mine/6xmk) | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-06-30 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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6LHW
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![BU of 6lhw by Molmil](/molmil-images/mine/6lhw) | Structure of N-terminal and C-terminal domains of FANCA | Descriptor: | Fanconi anemia complementation group A | Authors: | Jeong, E, Lee, S, Shin, J, Kim, Y, Kim, J, Scharer, O, Kim, Y, Kim, H, Cho, Y. | Deposit date: | 2019-12-10 | Release date: | 2020-03-25 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.84 Å) | Cite: | Structural basis of the fanconi anemia-associated mutations within the FANCA and FANCG complex. Nucleic Acids Res., 48, 2020
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4ZTI
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6XP3
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6L50
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![BU of 6l50 by Molmil](/molmil-images/mine/6l50) | Crystal structure of Zika NS2B-NS3 protease with compound 16 | Descriptor: | 2-sulfanylidene-1,3-thiazolidin-4-one, NS3 protease, Serine protease subunit NS2B | Authors: | Quek, J.P. | Deposit date: | 2019-10-21 | Release date: | 2020-07-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification and structural characterization of small molecule fragments targeting Zika virus NS2B-NS3 protease. Antiviral Res., 175, 2020
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7DQ6
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![BU of 7dq6 by Molmil](/molmil-images/mine/7dq6) | Crystal structure of HitB in complex with (S)-beta-3-Br-phenylalanine sulfamoyladenosine | Descriptor: | CALCIUM ION, Putative ATP-dependent b-aminoacyl-ACP synthetase, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(3S)-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate | Authors: | Kudo, F, Takahashi, S, Miyanaga, A, Nakazawa, Y, Eguchi, T. | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Mutational Biosynthesis of Hitachimycin Analogs Controlled by the beta-Amino Acid-Selective Adenylation Enzyme HitB. Acs Chem.Biol., 16, 2021
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6XCB
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4ZV1
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6XPT
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7DQ5
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![BU of 7dq5 by Molmil](/molmil-images/mine/7dq5) | Crystal structure of HitB in complex with (S)-beta-phenylalanine sulfamoyladenosine | Descriptor: | CALCIUM ION, Putative ATP-dependent b-aminoacyl-ACP synthetase, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-phenyl-propanoyl]sulfamate | Authors: | Kudo, F, Takahashi, S, Miyanaga, A, Nakazawa, Y, Eguchi, T. | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Mutational Biosynthesis of Hitachimycin Analogs Controlled by the beta-Amino Acid-Selective Adenylation Enzyme HitB. Acs Chem.Biol., 16, 2021
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