7QK0
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![BU of 7qk0 by Molmil](/molmil-images/mine/7qk0) | Crystal structure of human BCL6 BTB domain in complex with compound 12a | Descriptor: | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one, 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, ... | Authors: | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-12-17 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Improved Binding Affinity and Pharmacokinetics Enable Sustained Degradation of BCL6 In Vivo . J.Med.Chem., 65, 2022
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7Q7R
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![BU of 7q7r by Molmil](/molmil-images/mine/7q7r) | Crystal structure of human BCL6 BTB domain in complex with compound 1 | Descriptor: | 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, CHLORIDE ION | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-11-09 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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1GJD
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![BU of 1gjd by Molmil](/molmil-images/mine/1gjd) | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | Descriptor: | CITRIC ACID, N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | Deposit date: | 2001-05-03 | Release date: | 2002-05-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets. Chem.Biol., 8, 2001
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6ZT1
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![BU of 6zt1 by Molmil](/molmil-images/mine/6zt1) | |
6MEB
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![BU of 6meb by Molmil](/molmil-images/mine/6meb) | Crystal structure of Tylonycteris bat coronavirus HKU4 macrodomain in complex with nicotinamide adenine dinucleotide (NAD+) | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Replicase polyprotein 1ab | Authors: | Hammond, R.G, Schormann, N, McPherson, R.L, Leung, A.K.L, Deivanayagam, C.C.S, Johnson, M.A. | Deposit date: | 2018-09-06 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | ADP-Ribose and Analogues bound to the DeMARylating Macrodomain from the Bat Coronavirus HKU4 Proc.Natl.Acad.Sci.USA, 2021
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1GSM
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![BU of 1gsm by Molmil](/molmil-images/mine/1gsm) | A reassessment of the MAdCAM-1 structure and its role in integrin recognition. | Descriptor: | MUCOSAL ADDRESSIN CELL ADHESION MOLECULE-1 | Authors: | Dando, J, Wilkinson, K.W, Ortlepp, S, King, D.J, Brady, R.L. | Deposit date: | 2002-01-08 | Release date: | 2002-01-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Reassessment of the Madcam-1 Structure and its Role in Integrin Recognition Acta Crystallogr.,Sect.D, 58, 2002
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6M90
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![BU of 6m90 by Molmil](/molmil-images/mine/6m90) | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2776 ternary complex | Descriptor: | 2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid, Catenin beta-1, F-box/WD repeat-containing protein 1A, ... | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Carter, J.J. | Deposit date: | 2018-08-22 | Release date: | 2019-04-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction. Nat Commun, 10, 2019
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1GME
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![BU of 1gme by Molmil](/molmil-images/mine/1gme) | Crystal structure and assembly of an eukaryotic small heat shock protein | Descriptor: | HEAT SHOCK PROTEIN 16.9B | Authors: | Van Montfort, R.L.M, Basha, E, Friedrich, K.L, Slingsby, C, Vierling, E. | Deposit date: | 2001-09-13 | Release date: | 2001-11-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structure and Assembly of an Eukaryotic Small Heat Shock Protein Nat.Struct.Biol., 8, 2001
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6MG4
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![BU of 6mg4 by Molmil](/molmil-images/mine/6mg4) | Structure of full-length human lambda-6A light chain JTO | Descriptor: | JTO light chain | Authors: | Morgan, G.J, Yan, N.L, Mortenson, D.E, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | Deposit date: | 2018-09-12 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Stabilization of amyloidogenic immunoglobulin light chains by small molecules. Proc.Natl.Acad.Sci.USA, 116, 2019
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6M93
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![BU of 6m93 by Molmil](/molmil-images/mine/6m93) | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-1933 ternary complex | Descriptor: | 2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide, Catenin beta-1, F-box/WD repeat-containing protein 1A, ... | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Lee, S.J. | Deposit date: | 2018-08-22 | Release date: | 2019-04-03 | Last modified: | 2019-04-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction. Nat Commun, 10, 2019
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7BIM
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![BU of 7bim by Molmil](/molmil-images/mine/7bim) | A de novo designed nonameric coiled coil, CC-Type2-(GgLaId)4 | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Nonameric de novo coiled coil CC-Type2-(GgLaId)4 | Authors: | Shelley, K.L, Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | Deposit date: | 2021-01-12 | Release date: | 2021-04-21 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci, 12, 2021
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7BAT
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![BU of 7bat by Molmil](/molmil-images/mine/7bat) | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(GgIaId)4 | Descriptor: | CC-Type2-(GgIaId)4, N-PROPANOL | Authors: | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | Deposit date: | 2020-12-16 | Release date: | 2021-04-28 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci, 12, 2021
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7BAS
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![BU of 7bas by Molmil](/molmil-images/mine/7bas) | A de novo pentameric coiled-coil assembly: CC-Type2-(TgLaId)4-W19BrPhe. | Descriptor: | CC-Type2-(TgLaId)4-W19BrPhe. | Authors: | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | Deposit date: | 2020-12-16 | Release date: | 2021-04-28 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci, 12, 2021
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7BAU
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![BU of 7bau by Molmil](/molmil-images/mine/7bau) | A de novo pentameric coiled-coil assembly: CC-Type2-(TgIaId)4-W19BrPhe. | Descriptor: | CC-Type2-(TgLaId)4-W19BrPhe. | Authors: | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | Deposit date: | 2020-12-16 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci, 12, 2021
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7BAV
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![BU of 7bav by Molmil](/molmil-images/mine/7bav) | A de novo pentameric coiled-coil assembly: CC-Type2-(TgLaId)4-W19BrPhe. | Descriptor: | CC-Type2-(TgLaId)4-W19BrPhe | Authors: | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | Deposit date: | 2020-12-16 | Release date: | 2021-04-28 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci, 12, 2021
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7BAW
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![BU of 7baw by Molmil](/molmil-images/mine/7baw) | A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(GgIaId)4 | Descriptor: | CC-Type2-(GgIaId)4, GLYCEROL, N-PROPANOL | Authors: | Martin, F.J.O, Dawson, W.M, Brady, R.L, Woolfson, D.N. | Deposit date: | 2020-12-16 | Release date: | 2021-04-28 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci, 12, 2021
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6MOZ
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![BU of 6moz by Molmil](/molmil-images/mine/6moz) | Structure of acid-beta-glucosidase in complex with an aromatic pyrrolidine iminosugar inhibitor | Descriptor: | (2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Patterson-Orazem, A.C, Lieberman, R.L. | Deposit date: | 2018-10-05 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploring substituent diversity on pyrrolidine-aryltriazole iminosugars: Structural basis of beta-glucocerebrosidase inhibition. Bioorg.Chem., 86, 2019
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6MSY
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![BU of 6msy by Molmil](/molmil-images/mine/6msy) | Anti-HIV-1 Fab Fab 2G12 + Man4 re-refinement | Descriptor: | ACETATE ION, Fab 2G12, light chain, ... | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2018-10-18 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Dissection of the carbohydrate specificity of the broadly neutralizing anti-HIV-1 antibody 2G12. Proc. Natl. Acad. Sci. U.S.A., 102, 2005
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7BO9
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![BU of 7bo9 by Molmil](/molmil-images/mine/7bo9) | |
7BO8
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![BU of 7bo8 by Molmil](/molmil-images/mine/7bo8) | A hexameric de novo coiled-coil assembly: CC-Type2-(VaYd)4-Y3F-W19(BrPhe)-Y24F. | Descriptor: | 1,2-ETHANEDIOL, CC-Type2-(VaYd)4-Y3F-W19(BrPhe)-Y24F, OXAMIC ACID | Authors: | Rhys, G.G, Brady, R.L, Woolfson, D.N. | Deposit date: | 2021-01-24 | Release date: | 2021-05-19 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | How Coiled-Coil Assemblies Accommodate Multiple Aromatic Residues. Biomacromolecules, 22, 2021
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7BOA
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![BU of 7boa by Molmil](/molmil-images/mine/7boa) | |
1H6H
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![BU of 1h6h by Molmil](/molmil-images/mine/1h6h) | Structure of the PX domain from p40phox bound to phosphatidylinositol 3-phosphate | Descriptor: | 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE, GLYCEROL, NEUTROPHIL CYTOSOL FACTOR 4 | Authors: | Karathanassis, D, Bravo, J, Pacold, M, Perisic, O, Williams, R.L. | Deposit date: | 2001-06-15 | Release date: | 2001-11-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Crystal Structure of the Px Domain from P40Phox Bound to Phosphatidylinositol 3-Phosphate Mol.Cell, 8, 2001
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6N35
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![BU of 6n35 by Molmil](/molmil-images/mine/6n35) | Anti-HIV-1 Fab 2G12 + Man1-2 re-refinement | Descriptor: | BENZOIC ACID, Fab 2G12 heavy chain, Fab 2G12 light chain, ... | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2018-11-14 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.747 Å) | Cite: | Antibody domain exchange is an immunological solution to carbohydrate cluster recognition. Science, 300, 2003
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6M91
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![BU of 6m91 by Molmil](/molmil-images/mine/6m91) | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-103094 ternary complex | Descriptor: | 3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid, CHLORIDE ION, Catenin beta-1, ... | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Carter, J.J. | Deposit date: | 2018-08-22 | Release date: | 2019-04-03 | Last modified: | 2019-04-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction. Nat Commun, 10, 2019
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7BLK
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![BU of 7blk by Molmil](/molmil-images/mine/7blk) | Structure of CBM BT3015C from Bacteroides thetaiotaomicron | Descriptor: | CALCIUM ION, family 32 carbohydrate-binding module from Bacteroides thetaiotaomicron | Authors: | Costa, R.L. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Structural basis for mucin-type O-glycan recognition by proteins of a Bacteroides thetaiotaomicron polysaccharide utilization loci To Be Published
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