2WEF
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![BU of 2wef by Molmil](/molmil-images/mine/2wef) | Human 3'(2'), 5'-bisphosphate nucleotidase 1 (BPNT1) in complex with AMP, PO4 and Magnesium | Descriptor: | 3'(2'), 5'-BISPHOSPHATE NUCLEOTIDASE 1, ADENOSINE MONOPHOSPHATE, ... | Authors: | Moche, M, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Der Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2009-03-30 | Release date: | 2009-04-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Human 3'(2'), 5'-Bisphosphate Nucleotidase 1 (Bpnt1) in Complex with AMP, Po4 and Magnesium To be Published
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8UFU
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![BU of 8ufu by Molmil](/molmil-images/mine/8ufu) | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine | Descriptor: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
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4MYW
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![BU of 4myw by Molmil](/molmil-images/mine/4myw) | Structure of HSV-2 gD bound to nectin-1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein D, ... | Authors: | Lu, G, Zhang, N, Qi, J, Li, Y, Chen, Z, Zheng, C, Yan, J, Gao, G.F. | Deposit date: | 2013-09-28 | Release date: | 2014-10-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.189 Å) | Cite: | Crystal structure of herpes simplex virus 2 gD bound to nectin-1 reveals a conserved mode of receptor recognition. J.Virol., 88, 2014
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8UPW
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![BU of 8upw by Molmil](/molmil-images/mine/8upw) | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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2YBP
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![BU of 2ybp by Molmil](/molmil-images/mine/2ybp) | JMJD2A COMPLEXED WITH R-2-HYDROXYGLUTARATE AND HISTONE H3K36me3 PEPTIDE (30-41) | Descriptor: | (2R)-2-hydroxypentanedioic acid, GLYCEROL, HISTONE H3.1T, ... | Authors: | Chowdhury, R, McDonough, M.A, Schofield, C.J. | Deposit date: | 2011-03-09 | Release date: | 2011-03-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | The oncometabolite 2-hydroxyglutarate inhibits histone lysine demethylases. EMBO Rep., 12, 2011
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4N9O
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![BU of 4n9o by Molmil](/molmil-images/mine/4n9o) | Probing the N-terminal beta-sheet conversion in the crystal structure of the human prion protein bound to a Nanobody | Descriptor: | Major prion protein, Nanobody Nb484 | Authors: | Abskharon, R.N.N, Giachin, G, Wohlkonig, A, Soror, S.H, Pardon, E, Legname, G, Steyaert, J. | Deposit date: | 2013-10-21 | Release date: | 2014-01-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Probing the N-Terminal beta-Sheet Conversion in the Crystal Structure of the Human Prion Protein Bound to a Nanobody. J.Am.Chem.Soc., 136, 2014
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4HDC
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![BU of 4hdc by Molmil](/molmil-images/mine/4hdc) | |
7L0O
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![BU of 7l0o by Molmil](/molmil-images/mine/7l0o) | |
2YBM
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![BU of 2ybm by Molmil](/molmil-images/mine/2ybm) | |
2WDQ
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![BU of 2wdq by Molmil](/molmil-images/mine/2wdq) | E. coli succinate:quinone oxidoreductase (SQR) with carboxin bound | Descriptor: | 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | Authors: | Ruprecht, J, Yankovskaya, V, Maklashina, E, Iwata, S, Cecchini, G. | Deposit date: | 2009-03-25 | Release date: | 2009-08-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of Escherichia coli succinate:quinone oxidoreductase with an occupied and empty quinone-binding site. J. Biol. Chem., 284, 2009
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8V6V
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![BU of 8v6v by Molmil](/molmil-images/mine/8v6v) | Cryo-EM structure of doubly-bound SNF2h-nucleosome complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Histone H2A type 1, Histone H2B, ... | Authors: | Chio, U.S, Palovcak, E, Armache, J.P, Narlikar, G.J, Cheng, Y. | Deposit date: | 2023-12-03 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Functionalized graphene-oxide grids enable high-resolution cryo-EM structures of the SNF2h-nucleosome complex without crosslinking. Nat Commun, 15, 2024
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2C5S
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![BU of 2c5s by Molmil](/molmil-images/mine/2c5s) | Crystal structure of Bacillus anthracis ThiI, a tRNA-modifying enzyme containing the predicted RNA-binding THUMP domain | Descriptor: | ADENOSINE MONOPHOSPHATE, PROBABLE THIAMINE BIOSYNTHESIS PROTEIN THII | Authors: | Waterman, D.G, Ortiz-Lombardia, M, Fogg, M.J, Koonin, E.V, Antson, A.A. | Deposit date: | 2005-11-01 | Release date: | 2005-11-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of Bacillus anthracis ThiI, a tRNA-modifying enzyme containing the predicted RNA-binding THUMP domain. J.Mol.Biol., 356, 2006
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8V8J
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![BU of 8v8j by Molmil](/molmil-images/mine/8v8j) | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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2BFU
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![BU of 2bfu by Molmil](/molmil-images/mine/2bfu) | X-ray structure of CPMV top component | Descriptor: | COWPEA MOSAIC VIRUS, LARGE (L) SUBUNIT, SMALL (S) SUBUNIT | Authors: | Ochoa, W.F, Chatterji, A, Lin, T, Johnson, J.E. | Deposit date: | 2004-12-13 | Release date: | 2005-01-12 | Last modified: | 2019-10-23 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Generation and Structural Analysis of Reactive Empty Particles Derived from an Icosahedral Virus. Chem.Biol., 13, 2006
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4NAH
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![BU of 4nah by Molmil](/molmil-images/mine/4nah) | Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (PPAT) | Descriptor: | 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Phosphopantetheine adenylyltransferase | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of inhibitors of 4'-phosphopantetheine adenylyltransferase (PPAT) to validate PPAT as a target for antibacterial therapy. Antimicrob.Agents Chemother., 57, 2013
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8V8H
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![BU of 8v8h by Molmil](/molmil-images/mine/8v8h) | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.58 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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7Q7V
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![BU of 7q7v by Molmil](/molmil-images/mine/7q7v) | Crystal structure of human BCL6 BTB domain in complex with compound 12a | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-11-09 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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1PHC
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![BU of 1phc by Molmil](/molmil-images/mine/1phc) | |
7Q7U
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![BU of 7q7u by Molmil](/molmil-images/mine/7q7u) | Crystal structure of human BCL6 BTB domain in complex with compound 9a | Descriptor: | 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-11-09 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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8V8V
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![BU of 8v8v by Molmil](/molmil-images/mine/8v8v) | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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2BGM
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![BU of 2bgm by Molmil](/molmil-images/mine/2bgm) | X-Ray structure of ternary-Secoisolariciresinol Dehydrogenase | Descriptor: | MATAIRESINOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE | Authors: | Youn, B, Moinuddin, S.G, Davin, L.B, Lewis, N.G, Kang, C. | Deposit date: | 2004-12-23 | Release date: | 2005-01-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of Apo-Form and Binary/Ternary Complexes of Podophyllum Secoisolariciresinol Dehydrogenase, an Enzyme Involved in Formation of Health-Protecting and Plant Defense Lignans J.Biol.Chem., 280, 2005
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4NAZ
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![BU of 4naz by Molmil](/molmil-images/mine/4naz) | Crystal Structure of FosB from Staphylococcus aureus with Zn and Sulfate at 1.15 Angstrom Resolution | Descriptor: | GLYCEROL, Metallothiol transferase FosB, SULFATE ION, ... | Authors: | Thompson, M.K, Goodman, M.C, Jagessar, K, Harp, J, Keithly, M.E, Cook, P.D, Armstrong, R.N. | Deposit date: | 2013-10-22 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structure and Function of the Genomically Encoded Fosfomycin Resistance Enzyme, FosB, from Staphylococcus aureus. Biochemistry, 53, 2014
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2YKT
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![BU of 2ykt by Molmil](/molmil-images/mine/2ykt) | Crystal structure of the I-BAR domain of IRSp53 (BAIAP2) in complex with an EHEC derived Tir peptide | Descriptor: | BRAIN-SPECIFIC ANGIOGENESIS INHIBITOR 1-ASSOCIATED PROTEIN 2, SULFATE ION, TRANSLOCATED INTIMIN RECEPTOR PROTEIN | Authors: | de Groot, J.C, Schlueter, K, Carius, Y, Quedenau, C, Vingadassalom, D, Faix, J, Weiss, S.M, Reichelt, J, Standfuss-Gabisch, C, Lesser, C.F, Leong, J.M, Heinz, D.W, Buessow, K, Stradal, T.E.B. | Deposit date: | 2011-05-30 | Release date: | 2011-09-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structural Basis for Complex Formation between Human Irsp53 and the Translocated Intimin Receptor Tir of Enterohemorrhagic E. Coli. Structure, 19, 2011
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5CE8
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![BU of 5ce8 by Molmil](/molmil-images/mine/5ce8) | Crystal structure of branched-chain aminotransferase from thermophilic archaea Thermoproteus uzoniensis | Descriptor: | Branched-chain amino acid aminotransferase, DI(HYDROXYETHYL)ETHER, PYRIDOXAL-5'-PHOSPHATE | Authors: | Boyko, K.M, Nikolaeva, A.Y, Stekhanova, T.N, Mardanov, A.V, Rakitin, A.L, Ravin, N.V, Popov, V.O. | Deposit date: | 2015-07-06 | Release date: | 2016-02-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | First structure of archaeal branched-chain amino acid aminotransferase from Thermoproteus uzoniensis specific for L-amino acids and R-amines. Extremophiles, 20, 2016
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4NBG
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![BU of 4nbg by Molmil](/molmil-images/mine/4nbg) | Oxygenase with Gln282 replaced by Tyr and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin CarAc, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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