2O5A
 
 | | Crystal structure of Q9KD89 from Bacillus halodurans. Northeast Structural Genomics target BhR21 | | Descriptor: | BH1328 protein, MANGANESE (II) ION, SULFATE ION | | Authors: | Benach, J, Su, M, Seetharaman, J, Ho, C.H, Janjua, H, Cunningham, K, Ma, L.-C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-12-05 | | Release date: | 2006-12-19 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of Q9KD89 from Bacillus halodurans. Northeast Structural Genomics target BhR21
To be Published
|
|
3N40
 | | Crystal structure of the immature envelope glycoprotein complex of Chikungunya virus. | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Voss, J, Vaney, M.C, Duquerroy, S, Rey, F.A. | | Deposit date: | 2010-05-21 | | Release date: | 2010-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Glycoprotein organization of Chikungunya virus particles revealed by X-ray crystallography.
Nature, 468, 2010
|
|
2BCB
 | |
2OBY
 | | Crystal structure of Human P53 inducible oxidoreductase (TP53I3,PIG3) | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative quinone oxidoreductase | | Authors: | Porte, S, Valencia, E, Farres, J, Fita, I, Pike, A.C.W, Shafqat, N, Debreczeni, J, Johansson, C, Haroniti, A, Gileadi, O, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, von Delft, F, Oppermann, U, Pares, X. | | Deposit date: | 2006-12-20 | | Release date: | 2007-01-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human P53 inducible oxidoreductase (TP53I3, PIG3)
To be Published
|
|
7U8T
 | |
7TV9
 | | HUMAN COMPLEMENT COMPONENT C3B IN COMPLEX WITH APL-1030 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, APL-1030 Nanofitin, Complement C3 beta chain, ... | | Authors: | Fontano, E, Nadupalli, A, Lakshminarasimhan, D, White, A, Garlish, J, Cinier, M, Chevrel, A, Perrocheau, A, Eyerman, D, Orme, M, Kitten, O, Scheibler, L. | | Deposit date: | 2022-02-04 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Discovery of APL-1030, a Novel, High-Affinity Nanofitin Inhibitor of C3-Mediated Complement Activation.
Biomolecules, 12, 2022
|
|
4EY8
 | | Crystal structure of recombinant human acetylcholinesterase in complex with fasciculin-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, Fasciculin-2, ... | | Authors: | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | | Deposit date: | 2012-05-01 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5958 Å) | | Cite: | Structures of human acetylcholinesterase in complex with pharmacologically important ligands.
J.Med.Chem., 55, 2012
|
|
6FYV
 | | X-RAY STRUCTURE OF CLK4-KD(146-480)/CX-4945 AT 2.46A | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK4, SULFATE ION | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
|
|
3N42
 | | Crystal structures of the mature envelope glycoprotein complex (furin cleavage) of Chikungunya virus. | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, E1 envelope glycoprotein, ... | | Authors: | Voss, J, Vaney, M.C, Duquerroy, S, Rey, F.A. | | Deposit date: | 2010-05-21 | | Release date: | 2010-12-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Glycoprotein organization of Chikungunya virus particles revealed by X-ray crystallography.
Nature, 468, 2010
|
|
1XNN
 | | CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE. | | Descriptor: | Androgen receptor, REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE | | Authors: | Sack, J. | | Deposit date: | 2004-10-05 | | Release date: | 2005-10-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
6TEP
 | | Crystal structure of a galactokinase from Bifidobacterium infantis in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Keenan, T, Parmeggiani, F, Fontenelle, C.Q, Malassis, J, Vendeville, J, Offen, W.A, Both, P, Huang, K, Marchesi, A, Heyam, A, Young, C, Charnock, S, Davies, G.J, Linclau, B, Flitsch, S.L, Fascione, M.A. | | Deposit date: | 2019-11-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides.
Cell Chem Biol, 27, 2020
|
|
6FYR
 | | X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/Cpd-2 AT 1.42A | | Descriptor: | 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK3 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
|
|
7BML
 | |
4C03
 | | Crystal structure of M. musculus protein arginine methyltransferase PRMT6 reduced | | Descriptor: | PROTEIN ARGININE N-METHYLTRANSFERASE 6, SINEFUNGIN | | Authors: | Bonnefond, L, Cura, V, Troffer-Charlier, N, Mailliot, J, Wurtz, J.M, Cavarelli, J. | | Deposit date: | 2013-07-31 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Functional Insights from High Resolution Structures of Mouse Protein Arginine Methyltransferase 6.
J.Struct.Biol., 191, 2015
|
|
1XFV
 | | Crystal structure of anthrax edema factor (EF) in complex with calmodulin and 3' deoxy-ATP | | Descriptor: | 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, Calmodulin 2, ... | | Authors: | Shen, Q, Zhukovskaya, N.L, Guo, Q, Florian, J, Tang, W.J. | | Deposit date: | 2004-09-15 | | Release date: | 2005-05-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Calcium-independent calmodulin binding and two-metal-ion catalytic mechanism of anthrax edema factor.
EMBO J., 24, 2005
|
|
1XFW
 | | Crystal structure of anthrax edema factor (EF) in complex with calmodulin and 3'5' cyclic AMP (cAMP) | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CALCIUM ION, Calmodulin 2, ... | | Authors: | Shen, Y, Zhukovskaya, N.L, Guo, Q, Florian, J, Tang, W.J. | | Deposit date: | 2004-09-15 | | Release date: | 2005-05-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Calcium-independent calmodulin binding and two-metal-ion catalytic mechanism of anthrax edema factor.
EMBO J., 24, 2005
|
|
6G5G
 | | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | | Deposit date: | 2018-03-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models.
Sci Adv, 5, 2019
|
|
8CIW
 | | Methylsuccinyl-CoA dehydrogenase from Pseudomonas migulae with bound FAD and (2S)-methylsuccinyl-CoA | | Descriptor: | (2S)-Methylsuccinyl-CoA, (2S)-methylsuccinyl-CoA dehydrogenase, CITRATE ANION, ... | | Authors: | Zarzycki, J, McLean, R, Erb, T.J. | | Deposit date: | 2023-02-10 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Exploring alternative pathways for the in vitro establishment of the HOPAC cycle for synthetic CO 2 fixation.
Sci Adv, 9, 2023
|
|
1XKE
 | | Solution structure of the second Ran-binding domain from human RanBP2 | | Descriptor: | Ran-binding protein 2 | | Authors: | Geyer, J.P, Doeker, R, Kremer, W, Zhao, X, Kuhlmann, J, Kalbitzer, H.R. | | Deposit date: | 2004-09-28 | | Release date: | 2005-04-19 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the Ran-binding domain 2 of RanBP2 and its interaction with the C terminus of Ran.
J.Mol.Biol., 348, 2005
|
|
6FYP
 | | X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 AT 2.29A | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK3 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
|
|
4CBY
 | | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | | Descriptor: | (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | | Deposit date: | 2013-10-17 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
|
|
6FYI
 | | X-ray Structure of CLK2-KD(130-496)/TG003 at 2.6A | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK2 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
|
|
6G5F
 | | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 1 | | Descriptor: | Botulinum neurotoxin type B, GLYCEROL, MALONATE ION, ... | | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | | Deposit date: | 2018-03-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models.
Sci Adv, 5, 2019
|
|
1ZLH
 | | Crystal structure of the tick carboxypeptidase inhibitor in complex with bovine carboxypeptidase A | | Descriptor: | Carboxypeptidase A1, ZINC ION, carboxypeptidase inhibitor | | Authors: | Arolas, J.L, Popowicz, G.M, Lorenzo, J, Sommerhoff, C.P, Huber, R, Aviles, F.X, Holak, T.A. | | Deposit date: | 2005-05-06 | | Release date: | 2005-07-05 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Three-Dimensional Structures of Tick Carboxypeptidase Inhibitor in Complex with A/B Carboxypeptidases Reveal a Novel Double-headed Binding Mode
J.Mol.Biol., 350, 2005
|
|
2OC8
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
|
|
