7K9M
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![BU of 7k9m by Molmil](/molmil-images/mine/7k9m) | Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and 5'-O-(N-phenylalanyl)sulfamoyl-adenosine | Descriptor: | 5'-O-(L-phenylalanylsulfamoyl)adenosine, GLYCEROL, HEXAETHYLENE GLYCOL, ... | Authors: | Michalska, K, Chang, C, Jedrzejczak, R, Wower, J, Baragana, B, Forte, B, Gilbert, I.H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-09-29 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation. Nucleic Acids Res., 49, 2021
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2WYJ
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![BU of 2wyj by Molmil](/molmil-images/mine/2wyj) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | Deposit date: | 2009-11-16 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett., 20, 2010
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2WH5
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![BU of 2wh5 by Molmil](/molmil-images/mine/2wh5) | Crystal structure of human acyl-CoA binding domain 4 complexed with stearoyl-CoA | Descriptor: | ACYL-COA-BINDING DOMAIN-CONTAINING PROTEIN 4, COENZYME A, STEARIC ACID, ... | Authors: | Yue, W.W, Shafqat, N, Ugochukwu, E, Savitsky, P, Johansson, C, Salah, E, Roos, A.K, Chaikuad, A, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | Deposit date: | 2009-04-30 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structure of Human Acyl-Coa Binding Domain 4 To be Published
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4XTK
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![BU of 4xtk by Molmil](/molmil-images/mine/4xtk) | Structure of TM1797, a CAS1 protein from Thermotoga maritima | Descriptor: | CRISPR-associated endonuclease Cas1 | Authors: | Petit, P, Beloglazova, N, Skarina, T, Chang, C, Edwards, A, Joachimiak, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-01-23 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure and nuclease activity of tm1797, a cas1 protein from thermotoga maritima To Be Published
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5TRG
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![BU of 5trg by Molmil](/molmil-images/mine/5trg) | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide DPLG-2 | Descriptor: | N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide, Proteasome subunit alpha, Proteasome subunit beta | Authors: | Hsu, H.-C, Fan, H, Singh, R.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | Deposit date: | 2016-10-26 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.804 Å) | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome. Biochemistry, 56, 2017
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2WUL
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![BU of 2wul by Molmil](/molmil-images/mine/2wul) | CRYSTAL STRUCTURE OF THE HUMAN GLUTAREDOXIN 5 WITH BOUND GLUTATHIONE IN AN FES CLUSTER | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Roos, A.K, Johansson, C, Guo, K, Yue, W.W, Pike, A.C.W, Cooper, C.D.O, Pilka, E.S, Kavanagh, K.L, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | Deposit date: | 2009-10-06 | Release date: | 2009-10-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Crystal Structure of Human Glrx5: Iron Sulphur Cluster Coordination, Tetrameric Assembly and Monomer Activity. Biochem.J., 433, 2011
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2I3Y
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![BU of 2i3y by Molmil](/molmil-images/mine/2i3y) | Crystal structure of human glutathione peroxidase 5 | Descriptor: | 1,2-ETHANEDIOL, Epididymal secretory glutathione peroxidase | Authors: | Kavanagh, K.L, Johansson, C, Rojkova, A, Umeano, C, Bunkoczi, G, Gileadi, O, von Delft, F, Weigelt, J, Arrowsmith, C, Sundstrom, M, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2006-08-21 | Release date: | 2006-09-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human glutathione peroxidase 5 To be published
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3UON
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![BU of 3uon by Molmil](/molmil-images/mine/3uon) | Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist | Descriptor: | (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate, CHLORIDE ION, Human M2 muscarinic acetylcholine, ... | Authors: | Haga, K, Kruse, A.C, Asada, H, Yurugi-Kobayashi, T, Shiroishi, M, Zhang, C, Weis, W.I, Okada, T, Kobilka, B.K, Haga, T, Kobayashi, T. | Deposit date: | 2011-11-16 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist. Nature, 482, 2012
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3I9S
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![BU of 3i9s by Molmil](/molmil-images/mine/3i9s) | Structure from the mobile metagenome of V.cholerae. Integron cassette protein VCH_CASS6 | Descriptor: | CHLORIDE ION, Integron cassette protein, SULFATE ION | Authors: | Deshpande, C.N, Sureshan, V, Harrop, S.J, Boucher, Y, Xu, X, Cui, H, Edwards, A, Savchenko, A, Joachimiak, A, Chang, C, Stokes, H.W, Curmi, P.M.G, Mabbutt, B.C, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2009-07-13 | Release date: | 2009-08-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure from the mobile metagenome of V.cholerae. Integron cassette protein VCH_CASS6 To be Published
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5TRS
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![BU of 5trs by Molmil](/molmil-images/mine/5trs) | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2144 | Descriptor: | N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide, Proteasome subunit alpha, Proteasome subunit beta | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | Deposit date: | 2016-10-27 | Release date: | 2017-01-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.083567 Å) | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome. Biochemistry, 56, 2017
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7X8K
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![BU of 7x8k by Molmil](/molmil-images/mine/7x8k) | Arabidopsis GDP-D-mannose pyrophosphorylase (VTC1) structure (product-bound) | Descriptor: | CITRATE ANION, GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE, Mannose-1-phosphate guanylyltransferase 1, ... | Authors: | Zhao, S, Zhang, C, Liu, L. | Deposit date: | 2022-03-13 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structures of Arabidopsis thaliana GDP-D-Mannose Pyrophosphorylase VITAMIN C DEFECTIVE 1. Front Plant Sci, 13, 2022
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7X8J
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![BU of 7x8j by Molmil](/molmil-images/mine/7x8j) | |
5TRR
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![BU of 5trr by Molmil](/molmil-images/mine/5trr) | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2169 | Descriptor: | N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide, Proteasome subunit alpha, Proteasome subunit beta | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | Deposit date: | 2016-10-27 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.103 Å) | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome. Biochemistry, 56, 2017
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5TRY
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![BU of 5try by Molmil](/molmil-images/mine/5try) | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2206 | Descriptor: | (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide, Proteasome subunit alpha, Proteasome subunit beta | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | Deposit date: | 2016-10-27 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.000008 Å) | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome. Biochemistry, 56, 2017
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5T27
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![BU of 5t27 by Molmil](/molmil-images/mine/5t27) | mPI3Kd IN COMPLEX WITH 5d | Descriptor: | 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T23
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![BU of 5t23 by Molmil](/molmil-images/mine/5t23) | PI3Kg IN COMPLEX WITH 5d | Descriptor: | 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2B
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![BU of 5t2b by Molmil](/molmil-images/mine/5t2b) | mPI3Kd IN COMPLEX WITH 5e | Descriptor: | 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2I
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![BU of 5t2i by Molmil](/molmil-images/mine/5t2i) | mPI3Kd IN COMPLEX WITH 7k | Descriptor: | 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2D
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![BU of 5t2d by Molmil](/molmil-images/mine/5t2d) | mPI3Kd IN COMPLEX WITH 7j | Descriptor: | 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2M
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![BU of 5t2m by Molmil](/molmil-images/mine/5t2m) | mPI3Kd IN COMPLEX WITH 7m | Descriptor: | 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5TS0
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![BU of 5ts0 by Molmil](/molmil-images/mine/5ts0) | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2208 | Descriptor: | (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name), Proteasome subunit alpha, Proteasome subunit beta | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | Deposit date: | 2016-10-27 | Release date: | 2017-01-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.84679747 Å) | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome. Biochemistry, 56, 2017
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4QKX
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![BU of 4qkx by Molmil](/molmil-images/mine/4qkx) | Structure of beta2 adrenoceptor bound to a covalent agonist and an engineered nanobody | Descriptor: | 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol, Beta-2 adrenergic receptor, R9 protein, ... | Authors: | Weichert, D, Kruse, A.C, Manglik, A, Hiller, C, Zhang, C, Huebner, H, Kobilka, B.K, Gmeiner, P. | Deposit date: | 2014-06-10 | Release date: | 2014-07-23 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Covalent agonists for studying G protein-coupled receptor activation. Proc.Natl.Acad.Sci.USA, 111, 2014
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5T2G
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![BU of 5t2g by Molmil](/molmil-images/mine/5t2g) | mPI3Kd IN COMPLEX WITH 7i | Descriptor: | 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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7XHE
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![BU of 7xhe by Molmil](/molmil-images/mine/7xhe) | Crystal structure of CBP bromodomain liganded with CCS151 | Descriptor: | (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one, 1,2-ETHANEDIOL, CREB-binding protein | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-04-08 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain Biochem.Biophys.Res.Commun., 623, 2022
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7XH6
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![BU of 7xh6 by Molmil](/molmil-images/mine/7xh6) | Crystal structure of CBP bromodomain liganded with CCS1477 | Descriptor: | (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-04-07 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain Biochem.Biophys.Res.Commun., 623, 2022
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