8TQD
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![BU of 8tqd by Molmil](/molmil-images/mine/8tqd) | NF-Kappa-B1 Bound with a Covalent Inhibitor | Descriptor: | 1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide, Nuclear factor NF-kappa-B p105 subunit | Authors: | Hilbert, B.J. | Deposit date: | 2023-08-07 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | DrugMap: A quantitative pan-cancer analysis of cysteine ligandability. Cell, 187, 2024
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8CX9
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![BU of 8cx9 by Molmil](/molmil-images/mine/8cx9) | Structure of the SARS-COV2 PLpro (C111S) in complex with a dimeric Ubv that inhibits activity by an unusual allosteric mechanism | Descriptor: | BROMIDE ION, CHLORIDE ION, Papain-like protease nsp3, ... | Authors: | Singer, A.U, Slater, C.L, Patel, A, Russel, R, Mark, B.L, Sidhu, S.S. | Deposit date: | 2022-05-20 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Ubiquitin variants potently inhibit SARS-CoV-2 PLpro and viral replication via a novel site distal to the protease active site. Plos Pathog., 18, 2022
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1BF9
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![BU of 1bf9 by Molmil](/molmil-images/mine/1bf9) | N-TERMINAL EGF-LIKE DOMAIN FROM HUMAN FACTOR VII, NMR, 23 STRUCTURES | Descriptor: | FACTOR VII | Authors: | Muranyi, A, Finn, B.E, Gippert, G.P, Forsen, S, Stenflo, J, Drakenberg, T. | Deposit date: | 1998-05-28 | Release date: | 1999-02-16 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | Solution structure of the N-terminal EGF-like domain from human factor VII. Biochemistry, 37, 1998
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3I91
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![BU of 3i91 by Molmil](/molmil-images/mine/3i91) | Crystal structure of human chromobox homolog 8 (CBX8) with H3K9 peptide | Descriptor: | Chromobox protein homolog 8, H3K9 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-10 | Release date: | 2009-09-08 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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3I90
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![BU of 3i90 by Molmil](/molmil-images/mine/3i90) | Crystal structure of human chromobox homolog 6 (CBX6) with H3K27 peptide | Descriptor: | Chromobox protein homolog 6, H3K27 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-10 | Release date: | 2009-09-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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3FDT
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![BU of 3fdt by Molmil](/molmil-images/mine/3fdt) | Crystal structure of the complex of human chromobox homolog 5 (CBX5) with H3K9(me)3 peptide | Descriptor: | Chromobox protein homolog 5, H3K9(me)3 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2008-11-26 | Release date: | 2009-01-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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3H91
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![BU of 3h91 by Molmil](/molmil-images/mine/3h91) | Crystal structure of the complex of human chromobox homolog 2 (CBX2) and H3K27 peptide | Descriptor: | Chromobox protein homolog 2, H3K27 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-04-29 | Release date: | 2009-08-18 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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4ZXF
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![BU of 4zxf by Molmil](/molmil-images/mine/4zxf) | Crystal Structure of a Soluble Variant of Monoglyceride Lipase from Saccharomyces Cerevisiae in Complex with a Substrate Analog | Descriptor: | 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium, Monoglyceride lipase, NITRATE ION, ... | Authors: | Aschauer, P, Lichtenegger, J, Rengachari, S, Gruber, K, Oberer, M. | Deposit date: | 2015-05-20 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p. Biochim.Biophys.Acta, 1861, 2016
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4ZWN
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![BU of 4zwn by Molmil](/molmil-images/mine/4zwn) | Crystal Structure of a Soluble Variant of the Monoglyceride Lipase from Saccharomyces Cerevisiae | Descriptor: | Monoglyceride lipase, NITRATE ION, SODIUM ION, ... | Authors: | Aschauer, P, Rengachari, S, Gruber, K, Oberer, M. | Deposit date: | 2015-05-19 | Release date: | 2016-04-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.491 Å) | Cite: | Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p. Biochim.Biophys.Acta, 1861, 2016
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3GV6
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![BU of 3gv6 by Molmil](/molmil-images/mine/3gv6) | Crystal Structure of human chromobox homolog 6 (CBX6) with H3K9 peptide | Descriptor: | Chromobox protein homolog 6, Histone H3K9me3 peptide | Authors: | Dong, A, Amaya, M.F, Li, Z, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-03-30 | Release date: | 2009-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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4KE8
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![BU of 4ke8 by Molmil](/molmil-images/mine/4ke8) | Crystal structure of Monoglyceride lipase from Bacillus sp. H257 in complex with monopalmitoyl glycerol analogue | Descriptor: | Thermostable monoacylglycerol lipase, tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate | Authors: | Rengachari, S, Aschauer, P, Gruber, K, Dreveny, I, Oberer, M. | Deposit date: | 2013-04-25 | Release date: | 2013-09-18 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase. J.Biol.Chem., 288, 2013
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4KE7
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![BU of 4ke7 by Molmil](/molmil-images/mine/4ke7) | Crystal structure of Monoglyceride lipase from Bacillus sp. H257 in complex with an 1-myristoyl glycerol analogue | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Thermostable monoacylglycerol lipase, dodecyl hydrogen (S)-(3-azidopropyl)phosphonate | Authors: | Rengachari, S, Aschauer, P, Gruber, K, Dreveny, I, Oberer, M. | Deposit date: | 2013-04-25 | Release date: | 2013-09-18 | Last modified: | 2013-11-20 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase. J.Biol.Chem., 288, 2013
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4KEA
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![BU of 4kea by Molmil](/molmil-images/mine/4kea) | Crystal structure of D196N mutant of Monoglyceride lipase from Bacillus sp. H257 in space group P212121 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Thermostable monoacylglycerol lipase | Authors: | Rengachari, S, Aschauer, P, Gruber, K, Dreveny, I, Oberer, M. | Deposit date: | 2013-04-25 | Release date: | 2013-09-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase. J.Biol.Chem., 288, 2013
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7ACF
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![BU of 7acf by Molmil](/molmil-images/mine/7acf) | CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D. | Deposit date: | 2020-09-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Reply to Tran et al.: Dimeric KRAS protein-protein interaction stabilizers. Proc. Natl. Acad. Sci. U.S.A., 117, 2020
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4KE9
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![BU of 4ke9 by Molmil](/molmil-images/mine/4ke9) | Crystal structure of Monoglyceride lipase from Bacillus sp. H257 in complex with an 1-stearyol glycerol analogue | Descriptor: | Thermostable monoacylglycerol lipase, hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate | Authors: | Rengachari, S, Aschauer, P, Gruber, K, Dreveny, I, Oberer, M. | Deposit date: | 2013-04-25 | Release date: | 2013-09-18 | Last modified: | 2013-11-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase. J.Biol.Chem., 288, 2013
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7AFW
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![BU of 7afw by Molmil](/molmil-images/mine/7afw) | Beta-Catenin in complex with compound 6 | Descriptor: | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile, Catenin beta-1 | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2020-09-21 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.814 Å) | Cite: | Getting a Grip on the Undrugged: Targeting beta-Catenin with Fragment-Based Methods. Chemmedchem, 16, 2021
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7U8H
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![BU of 7u8h by Molmil](/molmil-images/mine/7u8h) | Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2022-03-08 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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4KE6
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![BU of 4ke6 by Molmil](/molmil-images/mine/4ke6) | Crystal structure D196N mutant of Monoglyceride lipase from Bacillus sp. H257 in complex with 1-rac-lauroyl glycerol | Descriptor: | (2R)-2,3-dihydroxypropyl dodecanoate, (4S)-2-METHYL-2,4-PENTANEDIOL, Thermostable monoacylglycerol lipase | Authors: | Rengachari, S, Aschauer, P, Gruber, K, Dreveny, I, Oberer, M. | Deposit date: | 2013-04-25 | Release date: | 2013-09-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase. J.Biol.Chem., 288, 2013
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2AL4
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![BU of 2al4 by Molmil](/molmil-images/mine/2al4) | CRYSTAL STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) IN COMPLEX WITH quisqualate and CX614. | Descriptor: | (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE, Glutamate receptor 2, ... | Authors: | Jin, R, Clark, S, Weeks, A.M, Dudman, J.T, Gouaux, E, Partin, K.M. | Deposit date: | 2005-08-04 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mechanism of positive allosteric modulators acting on AMPA receptors. J.Neurosci., 25, 2005
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6G25
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![BU of 6g25 by Molmil](/molmil-images/mine/6g25) | X-ray structure of NSD3-PWWP1 in complex with compound 4 | Descriptor: | 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.432 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G2B
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![BU of 6g2b by Molmil](/molmil-images/mine/6g2b) | X-ray structure of NSD3-PWWP1 in complex with compound 8 | Descriptor: | 4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G2O
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![BU of 6g2o by Molmil](/molmil-images/mine/6g2o) | X-ray structure of NSD3-PWWP1 in complex with compound BI-9321 | Descriptor: | Histone-lysine N-methyltransferase NSD3, [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-23 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G27
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![BU of 6g27 by Molmil](/molmil-images/mine/6g27) | X-ray structure of NSD3-PWWP1 in complex with compound 5 | Descriptor: | 5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G29
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![BU of 6g29 by Molmil](/molmil-images/mine/6g29) | X-ray structure of NSD3-PWWP1 in complex with compound 6 | Descriptor: | 5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G2E
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![BU of 6g2e by Molmil](/molmil-images/mine/6g2e) | X-ray structure of NSD3-PWWP1 in complex with compound 13 | Descriptor: | Histone-lysine N-methyltransferase NSD3, [3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-23 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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