5EI1
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![BU of 5ei1 by Molmil](/molmil-images/mine/5ei1) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol | Descriptor: | 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-10-29 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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6U25
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![BU of 6u25 by Molmil](/molmil-images/mine/6u25) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | Descriptor: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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4UWK
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![BU of 4uwk by Molmil](/molmil-images/mine/4uwk) | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ... | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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4UWL
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![BU of 4uwl by Molmil](/molmil-images/mine/4uwl) | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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2RDE
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![BU of 2rde by Molmil](/molmil-images/mine/2rde) | Crystal structure of VCA0042 complexed with c-di-GMP | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Uncharacterized protein VCA0042 | Authors: | Benach, J, Swaminathan, S.S, Tamayo, R, Seetharaman, J, Handelman, S, Forouhar, F, Neely, H, Camilli, A, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2007-09-22 | Release date: | 2007-10-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | The structural basis of cyclic diguanylate signal transduction by PilZ domains. Embo J., 26, 2007
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3MSL
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![BU of 3msl by Molmil](/molmil-images/mine/3msl) | |
4G8T
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![BU of 4g8t by Molmil](/molmil-images/mine/4g8t) | Crystal structure of a glucarate dehydratase related protein, from actinobacillus succinogenes, target EFI-502312, with sodium and sulfate bound, ordered loop | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-07-23 | Release date: | 2012-08-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of a glucarate dehydratase related protein, from actinobacillus succinogenes, target efi-502312, with sodium and sulfate bound, ordered loop TO BE PUBLISHED
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5WBQ
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![BU of 5wbq by Molmil](/molmil-images/mine/5wbq) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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3VFV
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![BU of 3vfv by Molmil](/molmil-images/mine/3vfv) | crystal structure of HLA B*3508 LPEP-P9Ala, peptide mutant P9-ala | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, P9A, ... | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | Deposit date: | 2012-01-10 | Release date: | 2012-02-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule. J.Biol.Chem., 287, 2012
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5WMN
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![BU of 5wmn by Molmil](/molmil-images/mine/5wmn) | Crystal Structure of HLA-B7 in complex with SPI, an influenza peptide | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-7 alpha chain, ... | Authors: | Gras, S, Rossjohn, J. | Deposit date: | 2017-07-30 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Inability To Detect Cross-Reactive Memory T Cells Challenges the Frequency of Heterologous Immunity among Common Viruses. J. Immunol., 200, 2018
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4GLS
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![BU of 4gls by Molmil](/molmil-images/mine/4gls) | Crystal Structure of Chemically Synthesized Heterochiral {D-Protein Antagonist plus VEGF-A} Protein Complex in space group P21 | Descriptor: | D- RFX001, D- Vascular endothelial growth factor-A, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mandal, K, Uppalapati, M, Ault-Riche, D, Kenney, J, Lowitz, J, Sidhu, S, Kent, S.B.H. | Deposit date: | 2012-08-14 | Release date: | 2012-09-05 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Chemical synthesis and X-ray structure of a heterochiral {D-protein antagonist plus vascular endothelial growth factor} protein complex by racemic crystallography. Proc.Natl.Acad.Sci.USA, 109, 2012
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3VFW
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![BU of 3vfw by Molmil](/molmil-images/mine/3vfw) | crystal structure of HLA B*3508 LPEP-P10Ala, peptide mutant P10-ala | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, P10A, ... | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | Deposit date: | 2012-01-10 | Release date: | 2012-02-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule. J.Biol.Chem., 287, 2012
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4GO6
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![BU of 4go6 by Molmil](/molmil-images/mine/4go6) | Crystal structure of HCF-1 self-association sequence 1 | Descriptor: | HCF C-terminal chain 1, HCF N-terminal chain 1, SULFATE ION | Authors: | Park, J, Lammers, F, Herr, W, Song, J. | Deposit date: | 2012-08-18 | Release date: | 2012-10-17 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | HCF-1 self-association via an interdigitated Fn3 structure facilitates transcriptional regulatory complex formation Proc.Natl.Acad.Sci.USA, 109, 2012
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4GOY
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![BU of 4goy by Molmil](/molmil-images/mine/4goy) | The crystal structure of human fascin 1 K41A mutant | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BROMIDE ION, CHLORIDE ION, ... | Authors: | Yang, S.Y, Huang, F.K, Huang, J, Chen, S, Jakoncic, J, Leo-Macias, A, Diaz-Avalos, R, Chen, L, Zhang, J.J, Huang, X.Y. | Deposit date: | 2012-08-20 | Release date: | 2012-11-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular mechanism of fascin function in filopodial formation. J.Biol.Chem., 288, 2013
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4UU9
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![BU of 4uu9 by Molmil](/molmil-images/mine/4uu9) | Crystal structure of the human c5a in complex with MEDI7814 a neutralising antibody | Descriptor: | COMPLEMENT C5, MEDI7814, SULFATE ION | Authors: | Colley, C, Sridharan, S, Dobson, C, Popovic, B, Debreczeni, J.E, Hargreaves, D, Edwards, B, Brennan, J, England, L, Fung, S, An Eghobamien, L, Sivars, U, Woods, R, Flavell, L, Renshaw, G.J, Wickson, K, Wilkinson, T, Davies, R, Bonnell, J, Warrener, P, Howes, R, Vaughan, T. | Deposit date: | 2014-07-25 | Release date: | 2015-08-12 | Last modified: | 2019-02-27 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure and characterization of a high affinity C5a monoclonal antibody that blocks binding to C5aR1 and C5aR2 receptors. MAbs, 10, 2018
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5WTB
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![BU of 5wtb by Molmil](/molmil-images/mine/5wtb) | Complex Structure of Staphylococcus aureus SdrE with human complement factor H | Descriptor: | Peptide from Complement factor H, Serine-aspartate repeat-containing protein E | Authors: | Wu, M, Zhang, Y, Hang, T, Wang, C, Yang, Y, Zang, J, Zhang, M, Zhang, X. | Deposit date: | 2016-12-10 | Release date: | 2017-07-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Staphylococcus aureus SdrE captures complement factor H's C-terminus via a novel 'close, dock, lock and latch' mechanism for complement evasion Biochem. J., 474, 2017
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3VFT
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![BU of 3vft by Molmil](/molmil-images/mine/3vft) | crystal structure of HLA B*3508LPEP-P6Ala, peptide mutant P6-ala | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, P6A, ... | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | Deposit date: | 2012-01-10 | Release date: | 2012-02-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.947 Å) | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule. J.Biol.Chem., 287, 2012
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5WZJ
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![BU of 5wzj by Molmil](/molmil-images/mine/5wzj) | Structure of APUM23-GGAUUUGACGG | Descriptor: | Pumilio homolog 23, RNA (5'-R(*GP*GP*AP*UP*UP*UP*GP*AP*CP*GP*G)-3') | Authors: | Bao, H, Wang, N, Wang, C, Jiang, Y, Wu, J, Shi, Y. | Deposit date: | 2017-01-18 | Release date: | 2017-09-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Structural basis for the specific recognition of 18S rRNA by APUM23. Nucleic Acids Res., 45, 2017
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3VRJ
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![BU of 3vrj by Molmil](/molmil-images/mine/3vrj) | HLA-B*57:01-LTTKLTNTNI in complex with abacavir | Descriptor: | 10-mer peptide, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Vivian, J.P, Illing, P.T, McCluskey, J, Rossjohn, J. | Deposit date: | 2012-04-11 | Release date: | 2012-05-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Immune self-reactivity triggered by drug-modified HLA-peptide repertoire Nature, 486, 2012
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5WBO
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![BU of 5wbo by Molmil](/molmil-images/mine/5wbo) | |
5WEQ
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![BU of 5weq by Molmil](/molmil-images/mine/5weq) | The crystal structure of a MR78 mutant | Descriptor: | MR78 mutant Fab heavy chain, MR78 mutant light chain | Authors: | Dong, J, Williamson, L.E, Crowe, J.E. | Deposit date: | 2017-07-10 | Release date: | 2018-04-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Role of Non-local Interactions between CDR Loops in Binding Affinity of MR78 Antibody to Marburg Virus Glycoprotein. Structure, 25, 2017
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3VFR
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![BU of 3vfr by Molmil](/molmil-images/mine/3vfr) | crystal structure of HLA B*3508LPEP-P4Ala, peptide mutant P4-ala | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, P4A, ... | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | Deposit date: | 2012-01-10 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule. J.Biol.Chem., 287, 2012
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3VFN
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![BU of 3vfn by Molmil](/molmil-images/mine/3vfn) | crystal structure of HLA B*3508LPEP151A, HLA mutant Ala151 | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, LPEPLPQGQLTAY, ... | Authors: | Liu, Y, Rossjohn, J, Gras, S. | Deposit date: | 2012-01-10 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule. J.Biol.Chem., 287, 2012
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5WBZ
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![BU of 5wbz by Molmil](/molmil-images/mine/5wbz) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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3W20
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![BU of 3w20 by Molmil](/molmil-images/mine/3w20) | Crystal Structure of a Novel N-Substituted L-Amino Acid Dioxygenase from Burkholderia ambifaria AMMD | Descriptor: | Putative uncharacterized protein, ZINC ION | Authors: | Qin, H.M, Miyakawa, T, Jia, M.Z, Nakamura, A, Ohtsuka, J, Xue, Y.L, Kawashima, T, Kasahara, T, Hibi, M, Ogawa, J, Tanokura, M. | Deposit date: | 2012-11-26 | Release date: | 2013-07-17 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal Structure of a Novel N-Substituted L-Amino Acid Dioxygenase from Burkholderia ambifaria AMMD Plos One, 8, 2013
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