4PN9
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![BU of 4pn9 by Molmil](/molmil-images/mine/4pn9) | A de novo designed hexameric coiled coil CC-Hex2 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CC-Hex2 | Authors: | Wood, C.W, Burton, A.J, Thomson, A.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2014-05-23 | Release date: | 2014-10-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Computational design of water-soluble alpha-helical barrels. Science, 346, 2014
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4PNA
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![BU of 4pna by Molmil](/molmil-images/mine/4pna) | A de novo designed heptameric coiled coil CC-Hept | Descriptor: | CC-Hept, GLYCEROL | Authors: | Burton, A.J, Wood, C.W, Thomson, A.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2014-05-23 | Release date: | 2014-10-22 | Last modified: | 2017-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Computational design of water-soluble alpha-helical barrels. Science, 346, 2014
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4P84
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![BU of 4p84 by Molmil](/molmil-images/mine/4p84) | Structure of engineered PyrR protein (VIOLET PyrR) | Descriptor: | Bifunctional protein PyrR, GLYCEROL, SULFATE ION | Authors: | Perica, T, Kondo, Y, Tiwari, S, McLaughlin, S, Steward, A, Reuter, N, Clarke, J, Teichmann, S.A. | Deposit date: | 2014-03-30 | Release date: | 2014-12-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Evolution of oligomeric state through allosteric pathways that mimic ligand binding. Science, 346, 2014
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4PH3
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![BU of 4ph3 by Molmil](/molmil-images/mine/4ph3) | N-terminal domain of the capsid protein from bovine leukaemia virus (with no beta-hairpin) | Descriptor: | BLV capsid, GLYCEROL, IODIDE ION | Authors: | Trajtenberg, F, Obal, G, Pritsch, O, Buschiazzo, A. | Deposit date: | 2014-05-03 | Release date: | 2015-06-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | STRUCTURAL VIROLOGY. Conformational plasticity of a native retroviral capsid revealed by x-ray crystallography. Science, 349, 2015
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4PF6
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![BU of 4pf6 by Molmil](/molmil-images/mine/4pf6) | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM ROSEOBACTER DENITRIFICANS (RD1_0742, TARGET EFI-510239) WITH BOUND 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID (KDO) | Descriptor: | 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid, C4-dicarboxylate-binding protein, SULFATE ION, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-04-28 | Release date: | 2014-05-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4PGN
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![BU of 4pgn by Molmil](/molmil-images/mine/4pgn) | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO ALASKENSIS G20 (Dde_0634, TARGET EFI-510120) WITH BOUND INDOLE PYRUVATE | Descriptor: | 1,2-ETHANEDIOL, 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID, Extracellular solute-binding protein, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-05-02 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4PND
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![BU of 4pnd by Molmil](/molmil-images/mine/4pnd) | A de novo designed pentameric coiled coil CC-Pent_Variant | Descriptor: | CC-Pent_Variant | Authors: | Wood, C.W, Burton, A.J, Thomson, A.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2014-05-23 | Release date: | 2014-10-22 | Last modified: | 2017-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Computational design of water-soluble alpha-helical barrels. Science, 346, 2014
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4PET
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![BU of 4pet by Molmil](/molmil-images/mine/4pet) | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM COLWELLIA PSYCHRERYTHRAEA (CPS_0129, TARGET EFI-510097) WITH BOUND CALCIUM AND PYRUVATE | Descriptor: | CALCIUM ION, CHLORIDE ION, Extracellular solute-binding protein, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-04-24 | Release date: | 2014-05-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4PPC
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![BU of 4ppc by Molmil](/molmil-images/mine/4ppc) | |
4PFH
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![BU of 4pfh by Molmil](/molmil-images/mine/4pfh) | Crystal structure of engineered D-tagatose 3-epimerase PcDTE-IDF8 | Descriptor: | D-fructose, D-psicose, D-tagatose 3-epimerase, ... | Authors: | Hee, C.S, Bosshart, A, Schirmer, T. | Deposit date: | 2014-04-29 | Release date: | 2014-10-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Directed Divergent Evolution of a Thermostable D-Tagatose Epimerase towards Improved Activity for Two Hexose Substrates. Chembiochem, 16, 2015
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4PGP
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![BU of 4pgp by Molmil](/molmil-images/mine/4pgp) | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO ALASKENSIS G20 (Dde_0634, TARGET EFI-510120) WITH BOUND 3-INDOLE ACETIC ACID | Descriptor: | 1,2-ETHANEDIOL, 1H-INDOL-3-YLACETIC ACID, Extracellular solute-binding protein, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-05-02 | Release date: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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7T1T
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![BU of 7t1t by Molmil](/molmil-images/mine/7t1t) | JAK2 JH2 IN COMPLEX WITH JAK292 | Descriptor: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2021-12-02 | Release date: | 2022-05-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies Acs Med.Chem.Lett., 13, 2022
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4PMR
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![BU of 4pmr by Molmil](/molmil-images/mine/4pmr) | Crystal structure of the Mycobacterium tuberculosis Tat-secreted protein Rv2525c in complex with HEPES (monoclinic crystal form II) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SODIUM ION, Tat-secreted protein Rv2525c | Authors: | Bellinzoni, M, Haouz, A, Shepard, W, Alzari, P.M. | Deposit date: | 2014-05-22 | Release date: | 2014-10-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural studies suggest a peptidoglycan hydrolase function for the Mycobacterium tuberculosis Tat-secreted protein Rv2525c. J.Struct.Biol., 188, 2014
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7T2X
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![BU of 7t2x by Molmil](/molmil-images/mine/7t2x) | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Wilson, T.M, Fanning, S.W. | Deposit date: | 2021-12-06 | Release date: | 2022-06-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core. Acs Med.Chem.Lett., 13, 2022
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4PPB
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![BU of 4ppb by Molmil](/molmil-images/mine/4ppb) | |
8DAL
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![BU of 8dal by Molmil](/molmil-images/mine/8dal) | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-3-hydroxypicolinonitrile | Descriptor: | 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile, MANGANESE (II) ION, Polymerase acidic protein | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | Deposit date: | 2022-06-13 | Release date: | 2022-12-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8DHN
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![BU of 8dhn by Molmil](/molmil-images/mine/8dhn) | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one | Descriptor: | (2P)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one, MANGANESE (II) ION, PA endonuclease | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | Deposit date: | 2022-06-27 | Release date: | 2022-12-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors. Acs Med.Chem.Lett., 14, 2023
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4PNB
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![BU of 4pnb by Molmil](/molmil-images/mine/4pnb) | A de novo designed hexameric coiled coil CC-Hex3. | Descriptor: | CC-Hex3 | Authors: | Wood, C.W, Burton, A.J, Thomson, A.R, Brady, R.L, Woolfson, D.N. | Deposit date: | 2014-05-23 | Release date: | 2014-10-22 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Computational design of water-soluble alpha-helical barrels. Science, 346, 2014
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4PNG
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![BU of 4png by Molmil](/molmil-images/mine/4png) | Glutathione S-transferase from Drosophila melanogaster - isozyme E7 | Descriptor: | L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, LD04004p | Authors: | Scian, M, Le Trong, I, Mannervik, B, Atkins, W.M, Stenkamp, R.E. | Deposit date: | 2014-05-23 | Release date: | 2015-05-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Comparison of epsilon- and delta-class glutathione S-transferases: the crystal structures of the glutathione S-transferases DmGSTE6 and DmGSTE7 from Drosophila melanogaster. Acta Crystallogr.,Sect.D, 71, 2015
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8DJV
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![BU of 8djv by Molmil](/molmil-images/mine/8djv) | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide | Descriptor: | 6-bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide, MANGANESE (II) ION, Polymerase acidic protein | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | Deposit date: | 2022-07-01 | Release date: | 2022-12-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors. Acs Med.Chem.Lett., 14, 2023
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2W96
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![BU of 2w96 by Molmil](/molmil-images/mine/2w96) | Crystal Structure of CDK4 in complex with a D-type cyclin | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1, GLYCEROL | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | Deposit date: | 2009-01-21 | Release date: | 2009-03-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin. Proc.Natl.Acad.Sci.USA, 106, 2009
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2WNX
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![BU of 2wnx by Molmil](/molmil-images/mine/2wnx) | 3b' carbohydrate-binding module from the Cel9V glycoside hydrolase from Clostridium thermocellum | Descriptor: | CALCIUM ION, FORMIC ACID, GLYCOSIDE HYDROLASE, ... | Authors: | Petkun, S, Jindou, S, Shimon, L.J.W, Bayer, E.A, Lamed, R, Frolow, F. | Deposit date: | 2009-07-20 | Release date: | 2009-12-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure of a Family 3B' Carbohydrate-Binding Module from the Cel9V Glycoside Hydrolase from Clostridium Thermocellum: Structural Diversity and Implications for Carbohydrate Binding Acta Crystallogr.,Sect.D, 66, 2010
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7TJP
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![BU of 7tjp by Molmil](/molmil-images/mine/7tjp) | HIV-1 gp120 complex with CJF-II-195 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein 120, IMIDAZOLE, ... | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-01-16 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines Acs Medicinal Chemistry Letters, 14, 2023
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8DQF
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![BU of 8dqf by Molmil](/molmil-images/mine/8dqf) | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide | Descriptor: | Carbonic anhydrase, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide, SULFATE ION, ... | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | Deposit date: | 2022-07-19 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase. Acs Med.Chem.Lett., 14, 2023
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7TJO
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![BU of 7tjo by Molmil](/molmil-images/mine/7tjo) | HIV-1 gp120 complex with CJF-II-197-S | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein 120, IMIDAZOLE, ... | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-01-16 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Structural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines ACS Medicinal Chemistry Letters, 14, 2023
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