7ZA2
 
 | | GPC3-Unc5D octamer structure and role in cell migration | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glypican-3, ... | | Authors: | Akkermans, O, Delloye-Bourgeois, C, Peregrina, C, Carrasquero, M, Kokolaki, M, Berbeira-Santana, M, Chavent, M, Reynaud, F, Ritu, R, Agirre, J, Aksu, M, White, E, Lowe, E, Ben Amar, D, Zaballa, S, Huo, J, Pakos, I, McCubbin, P, Comoletti, D, Owens, R, Robinson, C, Castellani, V, del Toro, D, Seiradake, E. | | Deposit date: | 2022-03-21 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (4.6 Å) | | Cite: | GPC3-Unc5 receptor complex structure and role in cell migration.
Cell, 185, 2022
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6GZ2
 | | Crystal Structure of the LeuO Effector Binding Domain | | Descriptor: | HTH-type transcriptional regulator LeuO, MALONATE ION | | Authors: | Fragel, S, Montada, A.M, Baumann, U, Schacherl, M, Schnetz, K. | | Deposit date: | 2018-07-02 | | Release date: | 2019-06-05 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Characterization of the pleiotropic LysR-type transcription regulator LeuO of Escherichia coli.
Nucleic Acids Res., 47, 2019
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5A8X
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neutrophil elastase, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | | Deposit date: | 2015-07-17 | | Release date: | 2016-08-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
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6GZ1
 | | Crystal Structure of the LeuO Effector Binding Domain | | Descriptor: | HTH-type transcriptional regulator LeuO, SULFATE ION | | Authors: | Fragel, S, Montada, A.M, Baumann, U, Schacherl, M, Schnetz, K. | | Deposit date: | 2018-07-02 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Characterization of the pleiotropic LysR-type transcription regulator LeuO of Escherichia coli.
Nucleic Acids Res., 47, 2019
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5A0A
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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4LKR
 | | Crystal structure of deoD-3 gene product from Shewanella oneidensis MR-1, NYSGRC target 029437 | | Descriptor: | Purine nucleoside phosphorylase DeoD-type | | Authors: | Malashkevich, V.N, Bonanno, J.B, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-07-08 | | Release date: | 2013-07-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of deoD-3 gene product from Shewanella oneidensis MR-1, NYSGRC target 029437
To be Published
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5A8Y
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, MALONATE ION, ... | | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | | Deposit date: | 2015-07-17 | | Release date: | 2016-08-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model.
Chemmedchem, 11, 2016
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7QWZ
 | | Full capsid of Saccharomyces cerevisiae virus L-BCLa | | Descriptor: | Major capsid protein | | Authors: | Grybchuk, D, Prochazkova, M, Fuzik, T, Konovalovas, A, Serva, S, Yurchenko, V, Plevka, P. | | Deposit date: | 2022-01-26 | | Release date: | 2022-09-07 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structures of L-BC virus and its open particle provide insight into Totivirus capsid assembly.
Commun Biol, 5, 2022
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7QWX
 | | Empty capsid of Saccharomyces cerevisiae virus L-BCLa | | Descriptor: | Major capsid protein | | Authors: | Grybchuk, D, Prochazkova, M, Fuzik, T, Konovalovas, A, Serva, S, Yurchenko, V, Plevka, P. | | Deposit date: | 2022-01-26 | | Release date: | 2022-09-07 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structures of L-BC virus and its open particle provide insight into Totivirus capsid assembly.
Commun Biol, 5, 2022
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5VPK
 | | CRYSTAL STRUCTURE OF MITE ALLERGEN DER F 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Der f 1 variant, SULFATE ION | | Authors: | Chruszcz, M, Chapman, M.D, Vailes, L.D, Pomes, A, Minor, W. | | Deposit date: | 2017-05-05 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures Of Mite Allergens Der F 1 And Der P 1 Reveal Differences In Surface-Exposed Residues That May Influence Antibody Binding
J.Mol.Biol., 386, 2009
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4JKS
 | | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with DMSO, NYSGRC Target 14306 | | Descriptor: | ADENOSINE, DIMETHYL SULFOXIDE, Probable sugar kinase protein | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-03-11 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with DMSO, NYSGRC Target 14306
To be Published
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6EO1
 | | The electron crystallography structure of the cAMP-bound potassium channel MloK1 (PCO-refined) | | Descriptor: | Cyclic nucleotide-gated potassium channel mll3241, POTASSIUM ION | | Authors: | Kowal, J, Biyani, N, Chami, M, Scherer, S, Rzepiela, A, Baumgartner, P, Upadhyay, V, Nimigean, C, Stahlberg, H. | | Deposit date: | 2017-10-08 | | Release date: | 2017-12-27 | | Last modified: | 2024-05-15 | | Method: | ELECTRON CRYSTALLOGRAPHY (4.5 Å) | | Cite: | High-Resolution Cryoelectron Microscopy Structure of the Cyclic Nucleotide-Modulated Potassium Channel MloK1 in a Lipid Bilayer.
Structure, 26, 2018
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6SM2
 | | Mutant immunoglobulin light chain causing amyloidosis (Pat-1) | | Descriptor: | Pat-1 | | Authors: | Kazman, P, Vielberg, M.-T, Cendales, M.D.P, Hunziger, L, Weber, B, Hegenbart, U, Zacharias, M, Koehler, R, Schoenland, S, Groll, M, Buchner, J. | | Deposit date: | 2019-08-21 | | Release date: | 2020-03-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fatal amyloid formation in a patient's antibody light chain is caused by a single point mutation.
Elife, 9, 2020
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7JSD
 | | Hydroxylase homolog of BesD with Fe(II), alpha-ketoglutarate, and lysine | | Descriptor: | 2-OXOGLUTARIC ACID, FE (II) ION, LYSINE, ... | | Authors: | Kissman, E.N, Neugebauer, M.E, Chang, M.C.Y. | | Deposit date: | 2020-08-14 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Reaction pathway engineering converts a radical hydroxylase into a halogenase.
Nat.Chem.Biol., 18, 2022
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5A0B
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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6I6P
 | | SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 3 | | Descriptor: | 1,2-ETHANEDIOL, 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-10 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
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6SM1
 | | Wild type immunoglobulin light chain (WT-1) | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Immunoglobulin lambda variable 2-14, ... | | Authors: | Kazman, P, Vielberg, M.-T, Cendales, M.D.P, Hunziger, L, Weber, B, Hegenbart, U, Zacharias, M, Koehler, R, Schoenland, S, Groll, M, Buchner, J. | | Deposit date: | 2019-08-21 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fatal amyloid formation in a patient's antibody light chain is caused by a single point mutation.
Elife, 9, 2020
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5KH3
 | | Crystal structure of fragment (3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | Authors: | Harding, R.J, Dong, A, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
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1XBB
 | | Crystal structure of the syk tyrosine kinase domain with Gleevec | | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Tyrosine-protein kinase SYK | | Authors: | Nienaber, V.L, Atwell, S, Adams, J.M, Badger, J, Buchanan, M.D, Feil, I.K, Froning, K.J, Gao, X, Hendle, J, Keegan, K, Leon, B.C, Muller-Deickmann, H.J, Noland, B.W, Post, K, Rajashankar, K.R, Ramos, A, Russell, M, Burley, S.K, Buchanan, S.G. | | Deposit date: | 2004-08-30 | | Release date: | 2004-11-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A Novel Mode of Gleevec Binding Is Revealed by the Structure of Spleen Tyrosine Kinase
J.Biol.Chem., 279, 2004
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1XBC
 | | Crystal structure of the syk tyrosine kinase domain with Staurosporin | | Descriptor: | STAUROSPORINE, Tyrosine-protein kinase SYK | | Authors: | Badger, J, Atwell, S, Adams, J.M, Buchanan, M.D, Feil, I.K, Froning, K.J, Gao, X, Hendle, J, Keegan, K, Leon, B.C, Muller-Deickmann, H.J, Nienaber, V.L, Noland, B.W, Post, K, Rajashankar, K.R, Ramos, A, Russell, M, Burley, S.K, Buchanan, S.G. | | Deposit date: | 2004-08-30 | | Release date: | 2004-11-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A novel mode of Gleevec binding is revealed by the structure of spleen tyrosine kinase
J.Biol.Chem., 279, 2004
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7KO8
 | | Cryo-EM structure of the mature and infective Mayaro virus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Capsid protein, E1 glycoprotein, ... | | Authors: | Riberio-Filho, H.V, Coimbra, L.D, Cassago, A, Rocha, R.P.F, Padilha, A.C.M, Schatz, M, van Heel, M.G, Portugal, R.V, Trivella, D.B.B, de Oliveira, P.S.L, Marques, R.E. | | Deposit date: | 2020-11-06 | | Release date: | 2021-04-28 | | Last modified: | 2021-11-10 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Cryo-EM structure of the mature and infective Mayaro virus at 4.4 angstrom resolution reveals features of arthritogenic alphaviruses.
Nat Commun, 12, 2021
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7ZX0
 | | Crystal structure of Pol theta polymerase domain in complex with compound 5 | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-19 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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7ZUS
 | | Crystal structure of ternary complex of Pol theta polymerase domain | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-13 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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7ZX1
 | | Crystal structure of Pol theta polymerase domain in complex with compound 22 | | Descriptor: | (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide, 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-19 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.829 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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6MP4
 | | Human liver FABP1 bound to tetrahydrocannabinol | | Descriptor: | (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, Fatty acid-binding protein, liver, ... | | Authors: | McGoldrick, L.L, Giuliano, C.J, Elmes, M.W, Deutsch, D.G, Kaczocha, M, Glynn, S.E. | | Deposit date: | 2018-10-05 | | Release date: | 2019-11-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | FABP1 controls hepatic transport and biotransformation of Delta 9 -THC.
Sci Rep, 9, 2019
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