2VH6
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![BU of 2vh6 by Molmil](/molmil-images/mine/2vh6) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Chung, C.W, Convery, M.A, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A.N, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E. | Deposit date: | 2007-11-19 | Release date: | 2008-12-16 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs. Bioorg.Med.Chem.Lett., 18, 2008
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1JIO
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![BU of 1jio by Molmil](/molmil-images/mine/1jio) | P450eryF/6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, CYTOCHROME P450 107A1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Cupp-Vickery, J.R, Garcia, C, Hofacre, A, McGee-Estrada, K. | Deposit date: | 2001-07-02 | Release date: | 2001-10-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ketoconazole-induced conformational changes in the active site of cytochrome P450eryF. J.Mol.Biol., 311, 2001
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3V6G
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![BU of 3v6g by Molmil](/molmil-images/mine/3v6g) | Crystal Structure of Transcriptional Regulator | Descriptor: | PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN (PROBABLY DEOR-FAMILY) | Authors: | Do, S.V, Bolla, J.R, Chen, X, Yu, E.W. | Deposit date: | 2011-12-19 | Release date: | 2012-08-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | Structural and functional analysis of the transcriptional regulator Rv3066 of Mycobacterium tuberculosis. Nucleic Acids Res., 40, 2012
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3W87
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![BU of 3w87 by Molmil](/molmil-images/mine/3w87) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103 | Descriptor: | 1,2-ETHANEDIOL, 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ... | Authors: | Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2013-03-12 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103 To be Published
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1JI8
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![BU of 1ji8 by Molmil](/molmil-images/mine/1ji8) | |
6NSD
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![BU of 6nsd by Molmil](/molmil-images/mine/6nsd) | Tar14, tryptophan C-6 flavin-dependent halogenase (chlorinase) from taromycin biosynthesis | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, Tryptophan halogenase | Authors: | Luhavaya, H, Chekan, J.R, Moore, B.S. | Deposit date: | 2019-01-24 | Release date: | 2019-04-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Biosynthesis of l-4-Chlorokynurenine, an Antidepressant Prodrug and a Non-Proteinogenic Amino Acid Found in Lipopeptide Antibiotics. Angew.Chem.Int.Ed.Engl., 58, 2019
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6NSX
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![BU of 6nsx by Molmil](/molmil-images/mine/6nsx) | |
5IKN
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![BU of 5ikn by Molmil](/molmil-images/mine/5ikn) | |
1PXX
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![BU of 1pxx by Molmil](/molmil-images/mine/1pxx) | CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kiefer, J.R, Rowlinson, S.W, Prusakiewicz, J.J, Pawlitz, J.L, Kozak, K.R, Kalgutkar, A.S, Stallings, W.C, Marnett, L.J, Kurumbail, R.G. | Deposit date: | 2003-07-07 | Release date: | 2003-09-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385. J.Biol.Chem., 278, 2003
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1JQD
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![BU of 1jqd by Molmil](/molmil-images/mine/1jqd) | Crystal Structure Analysis of Human Histamine Methyltransferase (Thr105 Polymorphic Variant) Complexed with AdoHcy and Histamine | Descriptor: | HISTAMINE, Histamine N-Methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Horton, J.R, Sawada, K, Nishibori, M, Zhang, X, Cheng, X. | Deposit date: | 2001-08-06 | Release date: | 2002-08-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Two polymorphic forms of human histamine methyltransferase: structural, thermal, and kinetic comparisons. Structure, 9, 2001
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5J77
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1H3I
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![BU of 1h3i by Molmil](/molmil-images/mine/1h3i) | Crystal structure of the Histone Methyltransferase SET7/9 | Descriptor: | HISTONE H3 LYSINE 4 SPECIFIC METHYLTRANSFERASE, MAGNESIUM ION | Authors: | Wilson, J.R, Jing, C, Walker, P.A, Martin, S.R, Howell, S.A, Blackburn, G.M, Gamblin, S.J, Xiao, B. | Deposit date: | 2002-09-04 | Release date: | 2002-11-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure and Functional Analysis of the Histone Methyltransferase Set7/9 Cell(Cambridge,Mass.), 111, 2002
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1PO5
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![BU of 1po5 by Molmil](/molmil-images/mine/1po5) | Structure of mammalian cytochrome P450 2B4 | Descriptor: | Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Scott, E.E, He, Y.A, Wester, M.R, White, M.A, Chin, C.C, Halpert, J.R, Johnson, E.F, Stout, C.D. | Deposit date: | 2003-06-13 | Release date: | 2003-10-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An open conformation of mammalian cytochrome P450 2B4 at 1.6 A resolution Proc.Natl.Acad.Sci.USA, 100, 2003
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2V6N
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![BU of 2v6n by Molmil](/molmil-images/mine/2v6n) | Crystal structures of the SARS-coronavirus main proteinase inactivated by benzotriazole compounds | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(DIMETHYLAMINO)BENZOIC ACID, REPLICASE POLYPROTEIN 1AB, ... | Authors: | Verschueren, K.H.G, Pumpor, K, Anemueller, S, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2007-07-19 | Release date: | 2008-07-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters. Chem.Biol., 15, 2008
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2UWL
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![BU of 2uwl by Molmil](/molmil-images/mine/2uwl) | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE, COAGULATION FACTOR X | Authors: | Young, R.J, Brown, D, Burns-Kurtis, C.L, Chan, C, Convery, M.A, Hubbard, J.A, Kelly, H.A, Pateman, A.J, Patikis, A, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Zhou, P. | Deposit date: | 2007-03-22 | Release date: | 2007-04-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa. Bioorg.Med.Chem.Lett., 17, 2007
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3WDU
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![BU of 3wdu by Molmil](/molmil-images/mine/3wdu) | The complex structure of PtLic16A with cellobiose | Descriptor: | Beta-1,3-1,4-glucanase, beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Cheng, Y.S, Huang, C.H, Chen, C.C, Huang, T.Y, Ko, T.P, Huang, J.W, Wu, T.H, Liu, J.R, Guo, R.T. | Deposit date: | 2013-06-25 | Release date: | 2014-07-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural and mutagenetic analyses of a 1,3-1,4-beta-glucanase from Paecilomyces thermophila Biochim.Biophys.Acta, 1844, 2014
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5KCH
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![BU of 5kch by Molmil](/molmil-images/mine/5kch) | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density | Descriptor: | 4-methoxy-N-[(pyridin-2-yl)methyl]aniline, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, ... | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-06 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy To Be Published
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2VJ1
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![BU of 2vj1 by Molmil](/molmil-images/mine/2vj1) | A Structural View of the Inactivation of the SARS-Coronavirus Main Proteinase by Benzotriazole Esters | Descriptor: | 4-(DIMETHYLAMINO)BENZOIC ACID, BENZOIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Verschueren, K.H.G, Pumpor, K, Anemueller, S, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2007-12-06 | Release date: | 2008-07-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters. Chem.Biol., 15, 2008
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5KH6
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![BU of 5kh6 by Molmil](/molmil-images/mine/5kh6) | SETDB1 in complex with a fragment candidate | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Walker, J.R, Harding, R.J, Mader, P, Dobrovetsky, E, Dong, A, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Brown, P.J, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-14 | Release date: | 2016-09-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | SETDB1 in complex with a fragment candidate To be published
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5K6I
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![BU of 5k6i by Molmil](/molmil-images/mine/5k6i) | Crystal structure of prefusion-stabilized RSV F single-chain 9-10 DS-Cav1 A149C-Y458C, S46G-E92D-S215P-K465Q variant. | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Fusion glycoprotein F0, ... | Authors: | Joyce, M.G, Zhang, B, Mascola, J.R, Kwong, P.D. | Deposit date: | 2016-05-24 | Release date: | 2016-08-17 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Iterative structure-based improvement of a fusion-glycoprotein vaccine against RSV. Nat.Struct.Mol.Biol., 23, 2016
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2V5A
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![BU of 2v5a by Molmil](/molmil-images/mine/2v5a) | |
4PTL
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![BU of 4ptl by Molmil](/molmil-images/mine/4ptl) | Mycobacterium tuberculosis RecA glycerol bound low temperature structure IIC-GM | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein RecA, ... | Authors: | Chandran, A.V, Prabu, J.R, Patil, N.K, Muniyappa, K, Vijayan, M. | Deposit date: | 2014-03-11 | Release date: | 2015-03-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural studies on Mycobacterium tuberculosis RecA: Molecular plasticity and interspecies variability J.Biosci., 40, 2015
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3U7A
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![BU of 3u7a by Molmil](/molmil-images/mine/3u7a) | AL-09 Y32F Y96F | Descriptor: | Amyloidogenic immunoglobulin light chain protein AL-09 Y32F Y96F, variable domain | Authors: | DiCostanzo, A.C, Thompson, J.R, Ramirez-Alvarado, M. | Deposit date: | 2011-10-13 | Release date: | 2012-07-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Tyrosine Residues mediate crucial interactions in amyloid formation for immunoglobulin light chains To be Published
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2VXY
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![BU of 2vxy by Molmil](/molmil-images/mine/2vxy) | The structure of FTsZ from Bacillus subtilis at 1.7A resolution | Descriptor: | CELL DIVISION PROTEIN FTSZ, CITRIC ACID, POTASSIUM ION | Authors: | Barynin, V.V, Baker, P.J, Rice, D.W, Sedelnikova, S.E, Haydon, D.J, Stokes, N.R, Ure, R, Galbraith, G, Bennett, J.M, Brown, D.R, Heal, J.R, Sheridan, J.M, Aiwale, S.T, Chauhan, P.K, Srivastava, A, Taneja, A, Collins, I, Errington, J, Czaplewski, L.G. | Deposit date: | 2008-07-15 | Release date: | 2008-09-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An Inhibitor of Ftsz with Potent and Selective Anti-Staphylococcal Activity. Science, 321, 2008
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5KCO
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![BU of 5kco by Molmil](/molmil-images/mine/5kco) | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy | Descriptor: | DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, SULFATE ION, ... | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-06 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy To Be Published
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