7N2X
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![BU of 7n2x by Molmil](/molmil-images/mine/7n2x) | The crystal structure of an FMN-dependent NADH:quinone oxidoreductase, AzoR from Escherichia coli | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-AMINO-ACRYLIC ACID, ... | Authors: | Arcinas, A.J, Fedorov, E, Kelly, L, Almo, S.C, Ghosh, A. | Deposit date: | 2021-05-30 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Uncovering a novel mechanism of enzyme activation in multimeric azoreductases To Be Published
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4D9O
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![BU of 4d9o by Molmil](/molmil-images/mine/4d9o) | Structure of ebolavirus protein VP24 from Reston | Descriptor: | Membrane-associated protein VP24 | Authors: | Zhang, A.P.P. | Deposit date: | 2012-01-11 | Release date: | 2012-04-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The ebola virus interferon antagonist VP24 directly binds STAT1 and has a novel, pyramidal fold Plos Pathog., 8, 2012
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4LT9
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![BU of 4lt9 by Molmil](/molmil-images/mine/4lt9) | Crystal Structure of Engineered Protein, Northeast Structural Genomics Consortium Target OR404 | Descriptor: | Engineered Protein OR404 | Authors: | Vorobiev, S, Su, M, Bjelic, S, Kipnis, Y, Wang, L, Sahdev, S, Xiao, R, Kogan, S, Maglaqui, M, Baker, D, Everett, J.K, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-07-23 | Release date: | 2013-08-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal Structure of Engineered Protein OR404. To be Published
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4M2Y
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![BU of 4m2y by Molmil](/molmil-images/mine/4m2y) | Structure of human DNA polymerase beta complexed with 8-BrG as the template base in a 1-nucleotide gapped DNA | Descriptor: | DNA polymerase beta, SODIUM ION, down-primer, ... | Authors: | Koag, M.C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-08-05 | Release date: | 2014-01-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural basis for promutagenicity of 8-halogenated Guanine. J.Biol.Chem., 289, 2014
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4DVV
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![BU of 4dvv by Molmil](/molmil-images/mine/4dvv) | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AS-I-261 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2012-02-23 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site. Plos One, 9, 2014
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4M1I
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![BU of 4m1i by Molmil](/molmil-images/mine/4m1i) | |
4DU8
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![BU of 4du8 by Molmil](/molmil-images/mine/4du8) | |
4MHB
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![BU of 4mhb by Molmil](/molmil-images/mine/4mhb) | Structure of a putative reductase from Yersinia pestis | Descriptor: | Putative aldo/keto reductase, SULFATE ION | Authors: | Anderson, S.M, Wawrzak, Z, Kudritska, M, Kwon, K, Rembert, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-08-29 | Release date: | 2013-10-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure of a putative reductase from Yersinia pestis To be Published
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7AV1
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![BU of 7av1 by Molmil](/molmil-images/mine/7av1) | LTA4 hydrolase in complex with fragment2 | Descriptor: | 2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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4DI5
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![BU of 4di5 by Molmil](/molmil-images/mine/4di5) | |
7AM5
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![BU of 7am5 by Molmil](/molmil-images/mine/7am5) | |
4DVR
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![BU of 4dvr by Molmil](/molmil-images/mine/4dvr) | |
4LXI
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![BU of 4lxi by Molmil](/molmil-images/mine/4lxi) | Crystal Structure of the S105A mutant of a carbon-carbon bond hydrolase, DxnB2 from Sphingomonas wittichii RW1, in complex with 5,8-diF HOPDA | Descriptor: | (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid, MCP Hydrolase, SODIUM ION | Authors: | Bhowmik, S, Bolin, J.T. | Deposit date: | 2013-07-29 | Release date: | 2013-10-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | A substrate-assisted mechanism of nucleophile activation in a ser-his-asp containing C-C bond hydrolase. Biochemistry, 52, 2013
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7AW2
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![BU of 7aw2 by Molmil](/molmil-images/mine/7aw2) | MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library | Descriptor: | 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7AVZ
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![BU of 7avz by Molmil](/molmil-images/mine/7avz) | MerTK kinase domain in complex with a bisaminopyrimidine inhibitor | Descriptor: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7AW1
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![BU of 7aw1 by Molmil](/molmil-images/mine/7aw1) | MerTK kinase domain in complex with a type 2 inhibitor | Descriptor: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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4MI7
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![BU of 4mi7 by Molmil](/molmil-images/mine/4mi7) | |
4DFL
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![BU of 4dfl by Molmil](/molmil-images/mine/4dfl) | Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, SULFATE ION, ... | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | Deposit date: | 2012-01-24 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Pyrazine-based Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4DKQ
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![BU of 4dkq by Molmil](/molmil-images/mine/4dkq) | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with DMJ-I-228 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | Deposit date: | 2012-02-03 | Release date: | 2012-05-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors. J.Med.Chem., 55, 2012
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7TDP
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4L2N
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![BU of 4l2n by Molmil](/molmil-images/mine/4l2n) | Understanding Extradiol Dioxygenase Mechanism in NAD+ Biosynthesis by Viewing Catalytic Intermediates - ligand-free structure | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, CHLORIDE ION, ... | Authors: | Liu, F, Liu, A. | Deposit date: | 2013-06-04 | Release date: | 2015-05-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | An Iron Reservoir to the Catalytic Metal: THE RUBREDOXIN IRON IN AN EXTRADIOL DIOXYGENASE. J.Biol.Chem., 290, 2015
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4DNM
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![BU of 4dnm by Molmil](/molmil-images/mine/4dnm) | Crystal structure of an amidohydrolase (cog3618) from burkholderia multivorans (target efi-500235) with bound hepes, space group p3221 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Amidohydrolase 2, GLYCEROL, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Seidel, R.D, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Al Obaidi, N.F, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-02-08 | Release date: | 2012-02-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of an amidohydrolase (cog3618) from burkholderia multivorans (target efi-500235) with bound hepes, space group p3221 to be published
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7TDV
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![BU of 7tdv by Molmil](/molmil-images/mine/7tdv) | |
7TEN
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![BU of 7ten by Molmil](/molmil-images/mine/7ten) | |
4DJW
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![BU of 4djw by Molmil](/molmil-images/mine/4djw) | |