6YGV
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![BU of 6ygv by Molmil](/molmil-images/mine/6ygv) | tRNA-Guanine Transglycosylase (TGT) in co-crystallized complex with (E)-N-ethyl-4-oxo-4-phenylbut-2-enamide | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, A, Heyder, L, Heine, A, Diederich, W, Klebe, G. | Deposit date: | 2020-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Ligands disturb dimer contacts To Be Published
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6YJC
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![BU of 6yjc by Molmil](/molmil-images/mine/6yjc) | Crystal structure of p38alpha in complex with SR154 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-02 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74100935 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6OTT
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![BU of 6ott by Molmil](/molmil-images/mine/6ott) | Structure of PurF in complex with ppApp | Descriptor: | Amidophosphoribosyltransferase, PurF, MAGNESIUM ION, ... | Authors: | Grant, R.A, Wang, B, Laub, M.T. | Deposit date: | 2019-05-03 | Release date: | 2019-11-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | An interbacterial toxin inhibits target cell growth by synthesizing (p)ppApp. Nature, 575, 2019
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6YDX
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![BU of 6ydx by Molmil](/molmil-images/mine/6ydx) | Insulin-regulated aminopeptidase complexed with a macrocyclic peptidic inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mpakali, A, Saridakis, E, Giastas, P, Stratikos, E. | Deposit date: | 2020-03-21 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural Basis of Inhibition of Insulin-Regulated Aminopeptidase by a Macrocyclic Peptidic Inhibitor. Acs Med.Chem.Lett., 11, 2020
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7MYV
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![BU of 7myv by Molmil](/molmil-images/mine/7myv) | Plasmodium falciparum HAD5/PMM | Descriptor: | MAGNESIUM ION, Phosphomannomutase | Authors: | Frasse, P.M, Odom John, A.R, Goldberg, D.E. | Deposit date: | 2021-05-21 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Enzymatic and structural characterization of HAD5, an essential phosphomannomutase of malaria-causing parasites. J.Biol.Chem., 298, 2022
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7S2M
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![BU of 7s2m by Molmil](/molmil-images/mine/7s2m) | Crystal structure of sulfonamide resistance enzyme Sul3 in complex with 6-hydroxymethylpterin | Descriptor: | 6-HYDROXYMETHYLPTERIN, Sul3 | Authors: | Stogios, P.J, Skarina, T, Venkatesan, M, Michalska, K, Mesa, N, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-09-03 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Molecular mechanism of plasmid-borne resistance to sulfonamide antibiotics. Nat Commun, 14, 2023
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5LQQ
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![BU of 5lqq by Molmil](/molmil-images/mine/5lqq) | Structure of Autotaxin (ENPP2) with LM350 | Descriptor: | 3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Keune, W.J, Heidebrecht, T, Castelmur, E, Joosten, R.P, Perrakis, A. | Deposit date: | 2016-08-17 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Activity Relationships of Small Molecule Autotaxin Inhibitors with a Discrete Binding Mode. J. Med. Chem., 60, 2017
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7S2K
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![BU of 7s2k by Molmil](/molmil-images/mine/7s2k) | Crystal structure of sulfonamide resistance enzyme Sul2 in complex with 7,8-dihydropteroate, magnesium, and pyrophosphate | Descriptor: | 4-AMINOBENZOIC ACID, 7,8-DIHYDROPTEROATE, CHLORIDE ION, ... | Authors: | Stogios, P.J, Skarina, T, Michalska, K, Venkatesan, M, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-09-03 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Molecular mechanism of plasmid-borne resistance to sulfonamide antibiotics. Nat Commun, 14, 2023
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7AML
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![BU of 7aml by Molmil](/molmil-images/mine/7aml) | RET/GDNF/GFRa1 extracellular complex Cryo-EM structure | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF family receptor alpha, ... | Authors: | Adams, S.E, Earl, C.P, Purkiss, A.G, McDonald, N.Q. | Deposit date: | 2020-10-09 | Release date: | 2021-01-13 | Last modified: | 2021-07-14 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | A two-site flexible clamp mechanism for RET-GDNF-GFR alpha 1 assembly reveals both conformational adaptation and strict geometric spacing. Structure, 29, 2021
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6M96
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![BU of 6m96 by Molmil](/molmil-images/mine/6m96) | |
6OWK
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![BU of 6owk by Molmil](/molmil-images/mine/6owk) | |
7PK0
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5M5C
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![BU of 5m5c by Molmil](/molmil-images/mine/5m5c) | Mechanism of microtubule minus-end recognition and protection by CAMSAP proteins | Descriptor: | Calmodulin-regulated spectrin-associated protein 1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Akhmanova, A, Moores, C.A, Baldus, M, Steinmetz, M.O, Topf, M, Roberts, A.J, Grant, B.J, Scarabelli, G, Joseph, A.-P, van Hooff, J.J.E, Houben, K, Hua, S, Luo, Y, Stangier, M.M, Jiang, K, Atherton, J. | Deposit date: | 2016-10-21 | Release date: | 2017-10-04 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | A structural model for microtubule minus-end recognition and protection by CAMSAP proteins. Nat. Struct. Mol. Biol., 24, 2017
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6UTK
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6Y6V
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![BU of 6y6v by Molmil](/molmil-images/mine/6y6v) | p38a bound with MCP-81 | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-27 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6OBI
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![BU of 6obi by Molmil](/molmil-images/mine/6obi) | Remarkable rigidity of the single alpha-helical domain of myosin-VI revealed by NMR spectroscopy | Descriptor: | Myosin-VI | Authors: | Barnes, A, Shen, Y, Ying, J, Takagi, Y, Torchia, D.A, Sellers, J, Bax, A. | Deposit date: | 2019-03-20 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Remarkable Rigidity of the Single alpha-Helical Domain of Myosin-VI As Revealed by NMR Spectroscopy. J.Am.Chem.Soc., 141, 2019
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5M50
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![BU of 5m50 by Molmil](/molmil-images/mine/5m50) | Mechanism of microtubule minus-end recognition and protection by CAMSAP proteins | Descriptor: | Calmodulin-regulated spectrin-associated protein 3, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Akhmanova, A, Moores, C.A, Baldus, M, Steinmetz, M.O, Topf, M, Roberts, A.J, Grant, B.J, Scarabelli, G, Joseph, A.-P, van Hooff, J.J.E, Houben, K, Hua, S, Luo, Y, Stangier, M.M, Jiang, K, Atherton, J. | Deposit date: | 2016-10-20 | Release date: | 2017-10-04 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (5.3 Å) | Cite: | A structural model for microtubule minus-end recognition and protection by CAMSAP proteins. Nat. Struct. Mol. Biol., 24, 2017
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6Y42
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5LG0
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![BU of 5lg0 by Molmil](/molmil-images/mine/5lg0) | Solution NMR structure of Tryptophan to Alanine mutant of Arkadia RING domain. | Descriptor: | E3 ubiquitin-protein ligase Arkadia, ZINC ION | Authors: | Birkou, M, Chasapis, C.T, Loutsidou, A.K, Bentrop, D, Lelli, M, Herrmann, T, Episkopou, V, Spyroulias, G.A. | Deposit date: | 2016-07-05 | Release date: | 2017-06-28 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A Residue Specific Insight into the Arkadia E3 Ubiquitin Ligase Activity and Conformational Plasticity. J. Mol. Biol., 429, 2017
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7N2Z
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![BU of 7n2z by Molmil](/molmil-images/mine/7n2z) | Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing Trigonal Pyrmidal Pb(II) complexes in the dual Tris-thiolate Site | Descriptor: | CHLORIDE ION, LEAD (II) ION, Pb(II)2-(GRAND CoilSerL16CL23C)3, ... | Authors: | Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2021-05-30 | Release date: | 2022-06-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Open Reading Frame 1 Protein of the Human Long Interspersed Nuclear Element 1 Retrotransposon Binds Multiple Equivalents of Lead. J.Am.Chem.Soc., 143, 2021
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7SSE
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![BU of 7sse by Molmil](/molmil-images/mine/7sse) | Crystal structure of the WDR domain of human DCAF1 in complex with CYCA-117-70 | Descriptor: | DDB1- and CUL4-associated factor 1, N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine | Authors: | Kimani, S, Owen, J, Li, A, Dong, A, Li, Y, Hutchinson, A, Seitova, A, Shahani, V.M, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2021-11-10 | Release date: | 2021-12-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets. J.Chem.Inf.Model., 63, 2023
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5LPR
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6YG7
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![BU of 6yg7 by Molmil](/molmil-images/mine/6yg7) | Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23 | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide | Authors: | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-27 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6YID
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![BU of 6yid by Molmil](/molmil-images/mine/6yid) | Crystal structure of ULK2 in complex with SBI-0206965 | Descriptor: | 2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid, Serine/threonine-protein kinase ULK2 | Authors: | Chaikuad, A, Ren, H, Bakas, N.A, Lambert, L.J, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-01 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer. J.Med.Chem., 63, 2020
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5M6N
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![BU of 5m6n by Molmil](/molmil-images/mine/5m6n) | Small Molecule inhibitors of IAP | Descriptor: | 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, Baculoviral IAP repeat-containing protein 2, SULFATE ION, ... | Authors: | Williams, P.A. | Deposit date: | 2016-10-25 | Release date: | 2017-05-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP). J. Med. Chem., 60, 2017
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