5F6V
 
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol from fragment cocktail screen) | | Descriptor: | 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.492 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6X
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole from cocktail screen) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6E
 | | Crystal Structure of human Ubc9 (K48A/K49A/E54A) | | Descriptor: | 1,2-ETHANEDIOL, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-05 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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3J03
 | | Lidless Mm-cpn in the closed state with ATP/AlFx | | Descriptor: | Lidless Mm-cpn | | Authors: | Zhang, J, Ma, B, DiMaio, F, Douglas, N.R, Joachimiak, L, Baker, D, Frydman, J, Levitt, M, Chiu, W. | | Deposit date: | 2011-02-10 | | Release date: | 2011-05-18 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Cryo-EM structure of a group II chaperonin in the prehydrolysis ATP-bound state leading to lid closure.
Structure, 19, 2011
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5F6U
 | | Crystal Structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 8 (JSS190B146) | | Descriptor: | SUMO-conjugating enzyme UBC9, ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6Y
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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3J02
 | | Lidless D386A Mm-cpn in the pre-hydrolysis ATP-bound state | | Descriptor: | Lidless D386A Mm-cpn variant | | Authors: | Zhang, J, Ma, B, DiMaio, F, Douglas, N.R, Joachimiak, L, Baker, D, Frydman, J, Levitt, M, Chiu, W. | | Deposit date: | 2011-02-10 | | Release date: | 2011-05-18 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Cryo-EM structure of a group II chaperonin in the prehydrolysis ATP-bound state leading to lid closure.
Structure, 19, 2011
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2MXU
 | | 42-Residue Beta Amyloid Fibril | | Descriptor: | Amyloid beta A4 protein | | Authors: | Xiao, Y, Ma, B, McElheny, D, Parthasarathy, S, Long, F, Hoshi, M, Nussinov, R, Ishii, Y. | | Deposit date: | 2015-01-14 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-01 | | Method: | SOLID-STATE NMR | | Cite: | A beta (1-42) fibril structure illuminates self-recognition and replication of amyloid in Alzheimer's disease.
Nat.Struct.Mol.Biol., 22, 2015
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4A0O
 | | Symmetry-free cryo-EM map of TRiC in the nucleotide-free (apo) state | | Descriptor: | T-COMPLEX PROTEIN 1 SUBUNIT BETA | | Authors: | Cong, Y, Schroder, G.F, Meyer, A.S, Jakana, J, Ma, B, Dougherty, M.T, Schmid, M.F, Reissmann, S, Levitt, M, Ludtke, S.L, Frydman, J, Chiu, W. | | Deposit date: | 2011-09-10 | | Release date: | 2012-02-15 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (10.5 Å) | | Cite: | Symmetry-Free Cryo-Em Structures of the Chaperonin Tric Along its ATPase-Driven Conformational Cycle.
Embo J., 31, 2012
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8XI4
 | | Structure of Eastern Equine Encephalitis VLP in complex with the receptor VLDLR LA1-2 | | Descriptor: | CALCIUM ION, Capsid protein, Spike glycoprotein E1, ... | | Authors: | Cao, D, Ma, B, Cao, Z, Xu, X, Zhang, X, Xiang, Y. | | Deposit date: | 2023-12-19 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The receptor VLDLR binds Eastern Equine Encephalitis virus through multiple distinct modes.
Nat Commun, 15, 2024
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8XI5
 | | Structure of Eastern Equine Encephalitis VLP in complex with the receptor VLDLR LA3-5 | | Descriptor: | CALCIUM ION, Capsid protein, Spike glycoprotein E1, ... | | Authors: | Cao, D, Ma, B, Cao, Z, Xu, X, Zhang, X, Xiang, Y. | | Deposit date: | 2023-12-19 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The receptor VLDLR binds Eastern Equine Encephalitis virus through multiple distinct modes.
Nat Commun, 15, 2024
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8YS2
 | | Overall structure of Eastern Equine Encephalitis virus VLP in complex with the receptor VLDLR LA1-2 | | Descriptor: | CALCIUM ION, Capsid protein, Spike glycoprotein E1, ... | | Authors: | Cao, D, Ma, B, Cao, Z, Xu, X, Zhang, X, Xiang, Y. | | Deposit date: | 2024-03-22 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (5.2 Å) | | Cite: | The receptor VLDLR binds Eastern Equine Encephalitis virus through multiple distinct modes.
Nat Commun, 15, 2024
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8YS4
 | | Overall structure of Eastern Equine Encephalitis virus VLP in complex with the receptor VLDLR LA3-5 | | Descriptor: | CALCIUM ION, Capsid protein, Spike glycoprotein E1, ... | | Authors: | Cao, D, Ma, B, Cao, Z, Xu, X, Zhang, X, Xiang, Y. | | Deposit date: | 2024-03-22 | | Release date: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | The receptor VLDLR binds Eastern Equine Encephalitis virus through multiple distinct modes.
Nat Commun, 15, 2024
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7WCD
 | | Cryo EM structure of SARS-CoV-2 spike in complex with TAU-2212 mAbs in conformation 4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain, Light chain, ... | | Authors: | Xiang, Y, Ma, B, Li, R. | | Deposit date: | 2021-12-19 | | Release date: | 2022-08-10 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Conformational flexibility in neutralization of SARS-CoV-2 by naturally elicited anti-SARS-CoV-2 antibodies.
Commun Biol, 5, 2022
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8IHP
 | | Structure of Semliki Forest virus VLP in complex with the receptor VLDLR-LA3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Capsid protein, ... | | Authors: | Cao, D, Ma, B, Cao, Z, Zhang, X, Xiang, Y. | | Deposit date: | 2023-02-23 | | Release date: | 2023-04-12 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure of Semliki Forest virus in complex with its receptor VLDLR.
Cell, 186, 2023
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7LUP
 | | Human TRiC/CCT complex with reovirus outer capsid protein sigma-3 | | Descriptor: | Outer capsid protein sigma-3, T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, ... | | Authors: | Knowlton, J.J, Gestaut, D, Ma, B, Taylor, G, Seven, A.B, Leitner, A, Wilson, G.J, Shanker, S, Yates, N.A, Prasad, B.V.V, Aebersold, R, Chiu, W, Frydman, J, Dermody, T.S. | | Deposit date: | 2021-02-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (6.2 Å) | | Cite: | Structural and functional dissection of reovirus capsid folding and assembly by the prefoldin-TRiC/CCT chaperone network.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LUM
 | | Human TRiC in ATP/AlFx closed state | | Descriptor: | T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ... | | Authors: | Knowlton, J.J, Gestaut, D, Ma, B, Taylor, G, Seven, A.B, Leitner, A, Wilson, G.J, Shanker, S, Yates, N.A, Prasad, B.V.V, Aebersold, R, Chiu, W, Frydman, J, Dermody, T.S. | | Deposit date: | 2021-02-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structural and functional dissection of reovirus capsid folding and assembly by the prefoldin-TRiC/CCT chaperone network.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7WC0
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7WBZ
 | | Crystal structure of the SARS-Cov-2 RBD in complex with Fab 2303 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2303 heavy chain, 2303 light chain, ... | | Authors: | Xiang, Y, Ma, B. | | Deposit date: | 2021-12-17 | | Release date: | 2022-08-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Conformational flexibility in neutralization of SARS-CoV-2 by naturally elicited anti-SARS-CoV-2 antibodies.
Commun Biol, 5, 2022
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7WU7
 | | Prefoldin-tubulin-TRiC complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Prefoldin subunit 1, Prefoldin subunit 2, ... | | Authors: | Gestaut, D, Zhao, Y, Park, J, Ma, B, Leitner, A, Collier, M, Pintilie, G, Roh, S.-H, Chiu, W, Frydman, J. | | Deposit date: | 2022-02-07 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.85 Å) | | Cite: | Structural visualization of the tubulin folding pathway directed by human chaperonin TRiC/CCT.
Cell, 185, 2022
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5KO1
 | | Pseudokinase Domain of MLKL bound to Compound 4. | | Descriptor: | Mixed lineage kinase domain-like protein, [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate | | Authors: | Marcotte, D.J. | | Deposit date: | 2016-06-29 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
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6VXQ
 | | Bruton's tyrosine kinase in complex with compound 5 | | Descriptor: | DIMETHYL SULFOXIDE, N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-23 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6W06
 | | Bruton's tyrosine kinase in complex with compound 6 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-29 | | Release date: | 2020-12-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
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5KNJ
 | | Pseudokinase Domain of MLKL bound to Compound 1. | | Descriptor: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | | Authors: | Marcotte, D.J. | | Deposit date: | 2016-06-28 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
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6TYM
 | | KEAP1 Kelch domain in complex with Compound 9 | | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-08-09 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.422 Å) | | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
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