8AOD
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![BU of 8aod by Molmil](/molmil-images/mine/8aod) | Specific covalent inhibitor(14) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one, 4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AEK
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![BU of 8aek by Molmil](/molmil-images/mine/8aek) | Structure of Compound 14 bound to CK2alpha | Descriptor: | 2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M. | Deposit date: | 2022-07-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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6JVM
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![BU of 6jvm by Molmil](/molmil-images/mine/6jvm) | Crystal structure of human MTH1 in complex with compound MI1016 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVL
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![BU of 6jvl by Molmil](/molmil-images/mine/6jvl) | Crystal structure of human MTH1 in complex with compound MI1014 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6QGV
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![BU of 6qgv by Molmil](/molmil-images/mine/6qgv) | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with a Spiro[4.5]decanone inhibitor (JPHM-2-167) | Descriptor: | 8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione, Egl nine homolog 1, GLYCEROL, ... | Authors: | Chowdhury, R, Holt-Martyn, J.P, Rahman, M.Z, Schofield, C.J. | Deposit date: | 2019-01-13 | Release date: | 2020-02-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Studies on spiro[4.5]decanone prolyl hydroxylase domain inhibitors. Medchemcomm, 10, 2019
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6PTD
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![BU of 6ptd by Molmil](/molmil-images/mine/6ptd) | PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C MUTANT H32L | Descriptor: | PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C | Authors: | Heinz, D.W. | Deposit date: | 1997-07-18 | Release date: | 1998-01-21 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Probing the roles of active site residues in phosphatidylinositol-specific phospholipase C from Bacillus cereus by site-directed mutagenesis. Biochemistry, 36, 1997
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7XJG
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![BU of 7xjg by Molmil](/molmil-images/mine/7xjg) | Cryo-EM structure of E.coli retron-Ec86 in complex with its effector at 2.5 angstrom | Descriptor: | DNA (105-MER), MAGNESIUM ION, RNA (14-MER), ... | Authors: | Wang, Y.J, Guan, Z.Y, Zou, T.T. | Deposit date: | 2022-04-17 | Release date: | 2022-09-14 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (2.51 Å) | Cite: | Cryo-EM structures of Escherichia coli Ec86 retron complexes reveal architecture and defence mechanism. Nat Microbiol, 7, 2022
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8APU
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![BU of 8apu by Molmil](/molmil-images/mine/8apu) | Crystal Structure of H. influenzae TrmD in complex with Compound 14 | Descriptor: | 6-[[4-(aminomethyl)phenyl]methylamino]pyridine-3-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Hall, G, Cowan, R, Carr, M.D. | Deposit date: | 2022-08-10 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors. Bioorg.Med.Chem.Lett., 90, 2023
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6QPA
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![BU of 6qpa by Molmil](/molmil-images/mine/6qpa) | Halothiobacillus neapolitanus sulfur oxygenase reductase | Descriptor: | FE (III) ION, SULFATE ION, Sulfur oxygenase/reductase | Authors: | Frazao, C, Klezin, A, Poell, U, Veith, A, Ruehl, P, Coelho, R. | Deposit date: | 2019-02-13 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Multiple sulfane modifications in active-site cysteine thiols of two sulfur oxygenase reductases and analysis of substrate/product channels To Be Published
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6KU3
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![BU of 6ku3 by Molmil](/molmil-images/mine/6ku3) | Crystal structure of gibberellin 2-oxidase3 (GA2ox3)in rice | Descriptor: | 2-OXOGLUTARIC ACID, GIBBERELLIN A4, GLYCEROL, ... | Authors: | Takehara, S, Mikami, B, Sakuraba, S, Matsuoka, M, Ueguchi-Tanaka, M. | Deposit date: | 2019-08-30 | Release date: | 2020-05-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A common allosteric mechanism regulates homeostatic inactivation of auxin and gibberellin. Nat Commun, 11, 2020
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6L3A
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![BU of 6l3a by Molmil](/molmil-images/mine/6l3a) | Cytochrome P450 107G1 (RapN) with everolimus | Descriptor: | Cytochrome P450, Everolimus, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Km, V.C, Kim, D.H, Lim, Y.R, Lee, I.H, Lee, J.H, Kang, L.W. | Deposit date: | 2019-10-10 | Release date: | 2020-09-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural insights into CYP107G1 from rapamycin-producing Streptomyces rapamycinicus. Arch.Biochem.Biophys., 692, 2020
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6RCB
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6RDD
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![BU of 6rdd by Molmil](/molmil-images/mine/6rdd) | Cryo-EM structure of Polytomella F-ATP synthase, Primary rotary state 2, monomer-masked refinement | Descriptor: | ASA-10: Polytomella F-ATP synthase associated subunit 10, ATP synthase associated protein ASA1, ATP synthase subunit alpha, ... | Authors: | Murphy, B.J, Klusch, N, Yildiz, O, Kuhlbrandt, W. | Deposit date: | 2019-04-12 | Release date: | 2019-07-03 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Rotary substates of mitochondrial ATP synthase reveal the basis of flexible F 1 -F o coupling. Science, 364, 2019
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6RGU
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![BU of 6rgu by Molmil](/molmil-images/mine/6rgu) | Photorhabdus asymbiotica lectin PHL in complex with 3-O-methyl-D-glucose | Descriptor: | 3-O-methyl-beta-D-glucopyranose, CHLORIDE ION, Lectin PHL, ... | Authors: | Houser, J, Fujdiarova, E, Jancarikova, G, Wimmerova, M. | Deposit date: | 2019-04-17 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system. Febs J., 288, 2021
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6RKO
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![BU of 6rko by Molmil](/molmil-images/mine/6rko) | Cryo-EM structure of the E. coli cytochrome bd-I oxidase at 2.68 A resolution | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Cytochrome bd-I ubiquinol oxidase subunit 1, ... | Authors: | Safarian, S, Hahn, A, Kuehlbrandt, W, Michel, H. | Deposit date: | 2019-04-30 | Release date: | 2019-10-16 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.68 Å) | Cite: | Active site rearrangement and structural divergence in prokaryotic respiratory oxidases. Science, 366, 2019
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8BPW
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![BU of 8bpw by Molmil](/molmil-images/mine/8bpw) | Crystal structure of JAK2 JH1 in complex with lestaurtinib | Descriptor: | Lestaurtinib, Tyrosine-protein kinase JAK2 | Authors: | Miao, Y, Haikarainen, T. | Deposit date: | 2022-11-18 | Release date: | 2023-11-29 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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6RGJ
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![BU of 6rgj by Molmil](/molmil-images/mine/6rgj) | Photorhabdus asymbiotica lectin PHL in complex with D-glucose | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lectin PHL, ... | Authors: | Houser, J, Fujdiarova, E, Jancarikova, G, Wimmerova, M. | Deposit date: | 2019-04-16 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system. Febs J., 288, 2021
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6Q6Z
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6QL7
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![BU of 6ql7 by Molmil](/molmil-images/mine/6ql7) | Structure of fatty acid synthase complex with bound gamma subunit from Saccharomyces cerevisiae at 4.6 angstrom | Descriptor: | Fatty acid synthase subunit alpha, Fatty acid synthase subunit beta, Translation machinery-associated protein 17 | Authors: | Singh, K, Graf, B, Linden, A, Sautner, V, Urlaub, H, Tittmann, K, Stark, H, Chari, A. | Deposit date: | 2019-01-31 | Release date: | 2020-03-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (4.6 Å) | Cite: | Discovery of a Regulatory Subunit of the Yeast Fatty Acid Synthase. Cell, 180, 2020
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6QOK
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![BU of 6qok by Molmil](/molmil-images/mine/6qok) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 14 (Methyl 2-aminopyridine-4-carboxylate) | Descriptor: | SULFATE ION, methyl 2-azanylpyridine-4-carboxylate, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | Deposit date: | 2019-02-12 | Release date: | 2020-02-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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6RGW
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![BU of 6rgw by Molmil](/molmil-images/mine/6rgw) | Photorhabdus asymbiotica lectin PHL in complex with O-methylated PGL-1-derived disaccharide | Descriptor: | 1,2-ETHANEDIOL, 3,6-O-dimethyl-D-glucose, 4-(2-azanylethoxy)phenol, ... | Authors: | Houser, J, Fujdiarova, E, Jancarikova, G, Wimmerova, M. | Deposit date: | 2019-04-17 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system. Febs J., 288, 2021
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6RT2
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![BU of 6rt2 by Molmil](/molmil-images/mine/6rt2) | Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules designed to investigate the water envelope | Descriptor: | (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid, BETA-MERCAPTOETHANOL, Peroxin 14, ... | Authors: | Napolitano, V, Ratkova, E.L, Dawidowski, M, Dubin, G, Fino, R, Popowicz, G, Sattler, M, Tetko, I.V. | Deposit date: | 2019-05-22 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Water envelope has a critical impact on the design of protein-protein interaction inhibitors. Chem.Commun.(Camb.), 56, 2020
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6ROP
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8BM0
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![BU of 8bm0 by Molmil](/molmil-images/mine/8bm0) | Structure of GroEL:GroES-ATP complex plunge frozen 200 ms after reaction initiation | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperonin GroEL, Co-chaperonin GroES, ... | Authors: | Dhurandhar, M, Torino, S, Efremov, R. | Deposit date: | 2022-11-10 | Release date: | 2023-08-09 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting. Nat.Methods, 20, 2023
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6PWP
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![BU of 6pwp by Molmil](/molmil-images/mine/6pwp) | MscS Nanodisc | Descriptor: | Small-conductance mechanosensitive channel | Authors: | Reddy, B.G, Perozo, E. | Deposit date: | 2019-07-23 | Release date: | 2020-01-08 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Molecular basis of force-from-lipids gating in the mechanosensitive channel MscS. Elife, 8, 2019
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