7EKZ
 
 | | Structural and functional insights into Hydra Actinoporin-Like Toxin 1 (HALT-1) | | Descriptor: | FORMIC ACID, GLYCEROL, HALT-1 | | Authors: | Ker, D.S, Sha, X.H, Jonet, M.A, Hwang, J.S, Ng, C.L. | | Deposit date: | 2021-04-07 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structural and functional analysis of Hydra Actinoporin-Like Toxin 1 (HALT-1).
Sci Rep, 11, 2021
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7NT6
 | | CryoEM structure of the Nipah virus nucleocapsid spiral clam-shaped assembly | | Descriptor: | Nucleoprotein, RNA (42-MER), RNA (48-MER) | | Authors: | Ker, D.S, Jenkins, H.T, Greive, S.J, Antson, A.A. | | Deposit date: | 2021-03-09 | | Release date: | 2021-07-07 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | CryoEM structure of the Nipah virus nucleocapsid assembly.
Plos Pathog., 17, 2021
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7NT5
 | | CryoEM structure of the Nipah virus nucleocapsid single helical turn assembly | | Descriptor: | Nucleoprotein, RNA (78-MER) | | Authors: | Ker, D.S, Jenkins, H.T, Greive, S.J, Antson, A.A. | | Deposit date: | 2021-03-09 | | Release date: | 2021-07-07 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | CryoEM structure of the Nipah virus nucleocapsid assembly.
Plos Pathog., 17, 2021
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3UD6
 | | Structural analyses of covalent enzyme-substrate analogue complexes reveal strengths and limitations of de novo enzyme design | | Descriptor: | 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, RETRO-ALDOLASE, SULFATE ION | | Authors: | Baker, D, Stoddard, B.L, Althoff, E.A, Wang, L, Jiang, L, Moody, J, Bolduc, J, Lassila, J, Hilvert, D. | | Deposit date: | 2011-10-27 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
J.Mol.Biol., 415, 2012
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5WIU
 | | Structure of the human D4 Dopamine receptor in complex with Nemonapride | | Descriptor: | D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L. | | Deposit date: | 2017-07-20 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists.
Science, 358, 2017
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5WIV
 | | Structure of the sodium-bound human D4 Dopamine receptor in complex with Nemonapride | | Descriptor: | D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L. | | Deposit date: | 2017-07-20 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.143 Å) | | Cite: | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists.
Science, 358, 2017
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8UH3
 | | Serotonin 1E receptor (5-HT1eR)-Gi1 Complex bound with Setiptiline | | Descriptor: | 5-hydroxytryptamine receptor 1E, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Wacker, D, Parpounas, A.K, Warren, A.L, Zilberg, G. | | Deposit date: | 2023-10-06 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | Structural insights into the unexpected agonism of tetracyclic antidepressants at serotonin receptors 5-HT 1e R and 5-HT 1F R.
Sci Adv, 10, 2024
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1DC7
 | | STRUCTURE OF A TRANSIENTLY PHOSPHORYLATED "SWITCH" IN BACTERIAL SIGNAL TRANSDUCTION | | Descriptor: | NITROGEN REGULATION PROTEIN | | Authors: | Kern, D, Volkman, B.F, Luginbuhl, P, Nohaile, M.J, Kustu, S, Wemmer, D.E. | | Deposit date: | 1999-11-04 | | Release date: | 2000-01-05 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of a transiently phosphorylated switch in bacterial signal transduction.
Nature, 402, 1999
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1DC8
 | | STRUCTURE OF A TRANSIENTLY PHOSPHORYLATED "SWITCH" IN BACTERIAL SIGNAL TRANSDUCTION | | Descriptor: | NITROGEN REGULATION PROTEIN | | Authors: | Kern, D, Volkman, B.F, Luginbuhl, P, Nohaile, M.J, Kustu, S, Wemmer, D.E. | | Deposit date: | 1999-11-04 | | Release date: | 2000-01-05 | | Last modified: | 2022-12-21 | | Method: | SOLUTION NMR | | Cite: | Structure of a transiently phosphorylated switch in bacterial signal transduction.
Nature, 402, 1999
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2N5X
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5TVN
 | | Crystal structure of the LSD-bound 5-HT2B receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL, ... | | Authors: | Wacker, D, Wang, S, McCorvy, J.D, Betz, R.M, Venkatakrishnan, A.J, Levit, A, Lansu, K, Schools, Z.L, Che, T, Nichols, D.E, Shoichet, B.K, Dror, R.O, Roth, B.L. | | Deposit date: | 2016-11-09 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of an LSD-Bound Human Serotonin Receptor.
Cell, 168, 2017
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4IB4
 | | Crystal structure of the chimeric protein of 5-HT2B-BRIL in complex with ergotamine | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, ... | | Authors: | Wacker, D, Wang, C, Katritch, V, Han, G.W, Huang, X, Vardy, E, McCorvy, J.D, Jiang, Y, Chu, M, Siu, F.Y, Liu, W, Xu, H.E, Cherezov, V, Roth, B.L, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural features for functional selectivity at serotonin receptors.
Science, 340, 2013
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3NY8
 | | Crystal structure of the human beta2 adrenergic receptor in complex with the inverse agonist ICI 118,551 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol, Beta-2 adrenergic receptor, ... | | Authors: | Wacker, D, Fenalti, G, Brown, M.A, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-07-14 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
J.Am.Chem.Soc., 132, 2010
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2HZ7
 | | Crystal structure of the Glutaminyl-tRNA synthetase from Deinococcus radiodurans | | Descriptor: | Glutaminyl-tRNA synthetase | | Authors: | Deniziak, M, Sauter, C, Becker, H.D, Paulus, C, Giege, R, Kern, D. | | Deposit date: | 2006-08-08 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Deinococcus glutaminyl-tRNA synthetase is a chimer between proteins from an ancient and the modern pathways of aminoacyl-tRNA formation
Nucleic Acids Res., 35, 2007
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5V2O
 | | De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures | | Descriptor: | 1,3,5-BENZENETRICARBOXYLIC ACID, GLYCEROL, NONAETHYLENE GLYCOL, ... | | Authors: | Dang, B, Wu, H, Mulligan, V.K, Mravic, M, Wu, Y, Lemmin, T, Ford, A, Silva, D, Baker, D, DeGrado, W.F. | | Deposit date: | 2017-03-06 | | Release date: | 2017-10-04 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6CMR
 | | Closed structure of active SHP2 mutant E76D bound to SHP099 inhibitor | | Descriptor: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D. | | Deposit date: | 2018-03-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2.
Nat Commun, 9, 2018
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6CM4
 | | Structure of the D2 Dopamine Receptor Bound to the Atypical Antipsychotic Drug Risperidone | | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, D(2) dopamine receptor, endolysin chimera, ... | | Authors: | Wang, S, Che, T, Levit, A, Shoichet, B.K, Wacker, D, Roth, B.L. | | Deposit date: | 2018-03-02 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.867 Å) | | Cite: | Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone.
Nature, 555, 2018
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6CMS
 | | Closed structure of active SHP2 mutant E76K bound to SHP099 inhibitor | | Descriptor: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D. | | Deposit date: | 2018-03-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2.
Nat Commun, 9, 2018
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6CPG
 | | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Aurora kinase A, Monobody | | Authors: | Otten, R, Kutter, S, Zorba, A, Padua, R.A.P, Koide, A, Koide, S, Kern, D. | | Deposit date: | 2018-03-13 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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5V2G
 | | De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, 20-mer Peptide | | Authors: | Dang, B, Wu, H, Mulligan, V.K, Mravic, M, Wu, Y, Lemmin, T, Ford, A, Silva, D, Baker, D, DeGrado, W.F. | | Deposit date: | 2017-03-03 | | Release date: | 2017-09-27 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4IJB
 | | Crystal Structure of Engineered Protein, Northeast Structural Genomics Consortium Target OR288 | | Descriptor: | Engineered Protein OR288 | | Authors: | Vorobiev, S, Su, M, Bick, M.J, Seetharaman, J, Khare, S, Maglaqui, M, Xiao, R, Lee, D, Day, A, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Hunt, J, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-12-21 | | Release date: | 2013-01-16 | | Last modified: | 2013-02-27 | | Method: | X-RAY DIFFRACTION (1.739 Å) | | Cite: | Crystal Structure of Engineered Protein OR288.
To be Published
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5UOI
 | | Solution structure of the de novo mini protein HHH_rd1_0142 | | Descriptor: | HHH_rd1_0142 | | Authors: | Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H. | | Deposit date: | 2017-01-31 | | Release date: | 2017-07-26 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
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1JML
 | | Conversion of Monomeric Protein L to an Obligate Dimer by Computational Protein Design | | Descriptor: | Protein L, ZINC ION | | Authors: | O'Neill, J.W, Kuhlman, B, Kim, D.E, Zhang, K.Y.J, Baker, D. | | Deposit date: | 2001-07-19 | | Release date: | 2001-10-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conversion of monomeric protein L to an obligate dimer by computational protein design.
Proc.Natl.Acad.Sci.USA, 98, 2001
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5UYO
 | | Solution NMR structure of the de novo mini protein HEEH_rd4_0097 | | Descriptor: | HEEH_rd4_0097 | | Authors: | Lemak, A, Rocklin, G.J, Houliston, S, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H. | | Deposit date: | 2017-02-24 | | Release date: | 2017-07-26 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
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5UP5
 | | Solution structure of the de novo mini protein EHEE_rd1_0284 | | Descriptor: | EHEE_rd1_0284 | | Authors: | Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H. | | Deposit date: | 2017-02-01 | | Release date: | 2017-07-26 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
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