8PZY
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![BU of 8pzy by Molmil](/molmil-images/mine/8pzy) | Intracellular leucine aminopeptidase of Pseudomonas aeruginosa PA14 - hexameric assembly with manganese bound | Descriptor: | 1,2-ETHANEDIOL, 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol, AMMONIUM ION, ... | Authors: | Simpson, M.C, Czekster, C.M, Harding, C.J. | Deposit date: | 2023-07-27 | Release date: | 2023-11-15 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Unveiling the Catalytic Mechanism of a Processive Metalloaminopeptidase. Biochemistry, 62, 2023
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8POW
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![BU of 8pow by Molmil](/molmil-images/mine/8pow) | Crystal Structure of the C19G variant of the membrane-bound [NiFe]-Hydrogenase from Cupriavidus necator in the air-oxidized state at 1.61 A Resolution. | Descriptor: | CHLORIDE ION, FE3-S4 CLUSTER, Fe4S4, ... | Authors: | Kalms, J, Schmidt, A, Scheerer, P. | Deposit date: | 2023-07-05 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Stepwise conversion of the Cys 6 [4Fe-3S] to a Cys 4 [4Fe-4S] cluster and its impact on the oxygen tolerance of [NiFe]-hydrogenase. Chem Sci, 14, 2023
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7O0L
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![BU of 7o0l by Molmil](/molmil-images/mine/7o0l) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ADO_AC_093) | Descriptor: | 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | Deposit date: | 2021-03-26 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem., 64, 2021
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7O20
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8PVG
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![BU of 8pvg by Molmil](/molmil-images/mine/8pvg) | Structure of E. coli glutamine synthetase determined by cryoEM at 100 keV | Descriptor: | Glutamine synthetase | Authors: | McMullan, G, Naydenova, K, Mihaylov, D, Peet, M.J, Wilson, H, Yamashita, K, Dickerson, J.L, Chen, S, Cannone, G, Lee, Y, Hutchings, K.A, Gittins, O, Sobhy, M, Wells, T, El-Gomati, M.M, Dalby, J, Meffert, M, Schulze-Briese, C, Henderson, R, Russo, C.J. | Deposit date: | 2023-07-17 | Release date: | 2023-11-29 | Last modified: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure determination by cryoEM at 100 keV. Proc.Natl.Acad.Sci.USA, 120, 2023
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8PN7
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![BU of 8pn7 by Molmil](/molmil-images/mine/8pn7) | Engineered glycolyl-CoA carboxylase (G20R variant) with bound CoA | Descriptor: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, COENZYME A, Propionyl-CoA carboxylase alpha subunit, ... | Authors: | Zarzycki, J, Marchal, D.G, Schulz, L, Prinz, S, Erb, T.J. | Deposit date: | 2023-06-30 | Release date: | 2023-11-29 | Last modified: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (2.03 Å) | Cite: | Machine Learning-Supported Enzyme Engineering toward Improved CO 2 -Fixation of Glycolyl-CoA Carboxylase. Acs Synth Biol, 12, 2023
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8PVM
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![BU of 8pvm by Molmil](/molmil-images/mine/8pvm) | formaldehyde-inhibited [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299D | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FORMYL GROUP, ... | Authors: | Duan, J, Hofmann, E, Happe, T. | Deposit date: | 2023-07-18 | Release date: | 2023-11-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Insights into the Molecular Mechanism of Formaldehyde Inhibition of [FeFe]-Hydrogenases. J.Am.Chem.Soc., 145, 2023
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8PSL
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![BU of 8psl by Molmil](/molmil-images/mine/8psl) | Asymmetric unit of the yeast fatty acid synthase in the semi non-rotated state with ACP at the ketosynthase domain (FASx sample) | Descriptor: | FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, Fatty acid synthase subunit beta | Authors: | Singh, K, Bunzel, G, Graf, B, Yip, K.M, Stark, H, Chari, A. | Deposit date: | 2023-07-13 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots. Cell, 186, 2023
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8PON
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![BU of 8pon by Molmil](/molmil-images/mine/8pon) | TEAD2 in complex with an inhibitor | Descriptor: | 4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | Authors: | Guichou, J.F. | Deposit date: | 2023-07-05 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings. Bioorg.Med.Chem.Lett., 95, 2023
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8PRV
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![BU of 8prv by Molmil](/molmil-images/mine/8prv) | Asymmetric unit of the yeast fatty acid synthase in the non-rotated state with ACP at the ketosreductase domain (FASamn sample) | Descriptor: | COENZYME A, FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, ... | Authors: | Singh, K, Bunzel, G, Graf, B, Yip, K.M, Stark, H, Chari, A. | Deposit date: | 2023-07-12 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots. Cell, 186, 2023
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4Y22
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![BU of 4y22 by Molmil](/molmil-images/mine/4y22) | Complex of human Galectin-1 and (3OSO3)Galbeta1-3GlcNAc | Descriptor: | 3-O-sulfo-beta-D-galactopyranose-(1-3)-methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside, Galectin-1 | Authors: | Lin, H.Y, Hsieh, T.J, Lin, C.H. | Deposit date: | 2015-02-09 | Release date: | 2016-04-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range To Be Published
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1BJJ
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![BU of 1bjj by Molmil](/molmil-images/mine/1bjj) | AGKISTRODOTOXIN, A PHOSPHOLIPASE A2-TYPE PRESYNAPTIC NEUROTOXIN FROM AGKISTRODON HALYS PALLAS | Descriptor: | AGKISTRODOTOXIN, CALCIUM ION | Authors: | Tang, L, Zhou, Y, Lin, Z. | Deposit date: | 1998-06-25 | Release date: | 1999-07-29 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of agkistrodotoxin in an orthorhombic crystal form with six molecules per asymmetric unit. Acta Crystallogr.,Sect.D, 55, 1999
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8PFB
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![BU of 8pfb by Molmil](/molmil-images/mine/8pfb) | Structure of a heteropolymeric type 4 pilus from a monoderm bacterium | Descriptor: | Type IV pilin PilE1 | Authors: | Anger, R, Pieulle, L, Shahin, M, Valette, O, Le Guenno, H, Kosta, A, Pelicic, V, Fronzes, R. | Deposit date: | 2023-06-15 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.67 Å) | Cite: | Structure of a heteropolymeric type 4 pilus from a monoderm bacterium. Nat Commun, 14, 2023
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8PS2
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![BU of 8ps2 by Molmil](/molmil-images/mine/8ps2) | Asymmetric unit of the yeast fatty acid synthase with ACP at the enoyl reductase domain (FASam sample) | Descriptor: | FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, Fatty acid synthase subunit beta, ... | Authors: | Singh, K, Bunzel, G, Graf, B, Yip, K.M, Stark, H, Chari, A. | Deposit date: | 2023-07-13 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots. Cell, 186, 2023
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8POM
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![BU of 8pom by Molmil](/molmil-images/mine/8pom) | TEAD2 in complex with an inhibitor | Descriptor: | 2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid, GLYCEROL, Transcriptional enhancer factor TEF-4 | Authors: | Guichou, J.F. | Deposit date: | 2023-07-05 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings. Bioorg.Med.Chem.Lett., 95, 2023
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8PM6
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![BU of 8pm6 by Molmil](/molmil-images/mine/8pm6) | Human bile salt export pump (BSEP) in complex with inhibitor GBM in nanodiscs | Descriptor: | 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, Bile salt export pump, CHOLESTEROL | Authors: | Liu, H, Irobalieva, R.N, Kowal, J, Ni, D, Nosol, K, Bang-Sorensen, R, Lancien, L, Stahlberg, H, Stieger, B, Locher, K.P. | Deposit date: | 2023-06-28 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP. Nat Commun, 14, 2023
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8PSK
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![BU of 8psk by Molmil](/molmil-images/mine/8psk) | Asymmetric unit of the yeast fatty acid synthase in the non-rotated state with ACP at the ketosynthase domain (FASx sample) | Descriptor: | FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, Fatty acid synthase subunit beta | Authors: | Singh, K, Bunzel, G, Graf, B, Yip, K.M, Stark, H, Chari, A. | Deposit date: | 2023-07-13 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots. Cell, 186, 2023
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8PSA
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![BU of 8psa by Molmil](/molmil-images/mine/8psa) | Asymmetric unit of the yeast fatty acid synthase in the semi non-rotated state with ACP at the ketosynthase domain (FASam sample) | Descriptor: | FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, Fatty acid synthase subunit beta | Authors: | Singh, K, Bunzel, G, Graf, B, Yip, K.M, Stark, H, Chari, A. | Deposit date: | 2023-07-13 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots. Cell, 186, 2023
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8Q0U
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![BU of 8q0u by Molmil](/molmil-images/mine/8q0u) | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | Descriptor: | Polyketide synthase Pks13, SULFATE ION, ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | Deposit date: | 2023-07-29 | Release date: | 2023-11-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity. J.Med.Chem., 66, 2023
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8PSJ
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![BU of 8psj by Molmil](/molmil-images/mine/8psj) | Asymmetric unit of the yeast fatty acid synthase in the semi rotated state with ACP at the acetyl transferase domain (FASx sample) | Descriptor: | 4'-PHOSPHOPANTETHEINE, FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, ... | Authors: | Singh, K, Bunzel, G, Graf, B, Yip, K.M, Stark, H, Chari, A. | Deposit date: | 2023-07-13 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots. Cell, 186, 2023
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8PSP
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![BU of 8psp by Molmil](/molmil-images/mine/8psp) | Asymmetric unit of the yeast fatty acid synthase in rotated state with ACP at the acetyl transferase domain (FASx sample) | Descriptor: | 4'-PHOSPHOPANTETHEINE, FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, ... | Authors: | Singh, K, Bunzel, G, Graf, B, Yip, K.M, Stark, H, Chari, A. | Deposit date: | 2023-07-13 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots. Cell, 186, 2023
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1BSX
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![BU of 1bsx by Molmil](/molmil-images/mine/1bsx) | STRUCTURE AND SPECIFICITY OF NUCLEAR RECEPTOR-COACTIVATOR INTERACTIONS | Descriptor: | 3,5,3'TRIIODOTHYRONINE, PROTEIN (GRIP1), PROTEIN (THYROID HORMONE RECEPTOR BETA) | Authors: | Wagner, R.L, Darimont, B.D, Apriletti, J.W, Stallcup, M.R, Kushner, P.J, Baxter, J.D, Fletterick, R.J, Yamamoto, K.R. | Deposit date: | 1998-08-31 | Release date: | 1999-08-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Structure and specificity of nuclear receptor-coactivator interactions. Genes Dev., 12, 1998
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4Y1Z
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![BU of 4y1z by Molmil](/molmil-images/mine/4y1z) | Complex of human Galectin-1 and Galbeta1-4(6CO2)GlcNAc | Descriptor: | Galectin-1, beta-D-galactopyranose-(1-4)-methyl 2-acetamido-2-deoxy-beta-D-glucopyranosiduronic acid | Authors: | Lin, H.Y, Hsieh, T.J, Lin, C.H. | Deposit date: | 2015-02-09 | Release date: | 2016-04-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range To Be Published
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8PXP
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![BU of 8pxp by Molmil](/molmil-images/mine/8pxp) | |
8Q13
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![BU of 8q13 by Molmil](/molmil-images/mine/8q13) | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168) | Descriptor: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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