8TS8
 
 | | p85alpha/p110alpha heterodimer H1047R mutant | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSB
 | | Human PI3K p85alpha/p110alpha bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS7
 | | Human PI3K p85alpha/p110alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS9
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSA
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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4W8I
 | | Crystal structure of LpSPL/Lpp2128, Legionella pneumophila sphingosine-1 phosphate lyase | | Descriptor: | Probable sphingosine-1-phosphate lyase | | Authors: | Stogios, P.J, Daniels, C, Skarina, T, Cuff, M, Di Leo, R, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-08-24 | | Release date: | 2014-11-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Legionella pneumophila S1P-lyase targets host sphingolipid metabolism and restrains autophagy.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4USK
 | | Unravelling the B. pseudomallei heptokinase WcbL: from Structure to Drug Discovery. | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, PUTATIVE SUGAR KINASE, ... | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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4UTG
 | | Burkholderia pseudomallei heptokinase WcbL,AMPPNP (ATP analogue) complex. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-21 | | Release date: | 2016-01-13 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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4USM
 | | WcbL complex with glycerol bound to sugar site | | Descriptor: | CHLORIDE ION, GLYCEROL, PUTATIVE SUGAR KINASE | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-10 | | Release date: | 2016-01-13 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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4UT4
 | | Burkholderia pseudomallei heptokinase WcbL, D-mannose complex. | | Descriptor: | CHLORIDE ION, PUTATIVE SUGAR KINASE, alpha-D-mannopyranose | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-18 | | Release date: | 2016-01-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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4UX8
 | | RET recognition of GDNF-GFRalpha1 ligand by a composite binding site promotes membrane-proximal self-association | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF FAMILY RECEPTOR ALPHA-1, ... | | Authors: | Goodman, K, Kjaer, S, Beuron, F, Knowles, P, Nawrotek, A, Burns, E, Purkiss, A, George, R, Santoro, M, Morris, E.P, McDonald, N.Q. | | Deposit date: | 2014-08-19 | | Release date: | 2014-10-01 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (24 Å) | | Cite: | Ret Recognition of Gdnf-Gfralpha1 Ligand by a Composite Binding Site Promotes Membrane-Proximal Self-Association.
Cell Rep., 8, 2014
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4W97
 | | Structure of ketosteroid transcriptional regulator KstR2 of Mycobacterium tuberculosis | | Descriptor: | CHLORIDE ION, HTH-type transcriptional repressor KstR2, S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate | | Authors: | Stogios, P.J, Evdokimova, E, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-08-27 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Functional Characterization of a Ketosteroid Transcriptional Regulator of Mycobacterium tuberculosis.
J.Biol.Chem., 290, 2015
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4V5K
 | | Structure of cytotoxic domain of colicin E3 bound to the 70S ribosome | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S RIBOSOMAL PROTEIN S10, ... | | Authors: | Ng, C.L, Lang, K, Meenan, N.A.G, Sharma, A, Kelley, A.C, Kleanthous, C, Ramakrishnan, V. | | Deposit date: | 2010-05-29 | | Release date: | 2014-07-09 | | Last modified: | 2019-07-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural Basis for 16S Ribosomal RNA Cleavage by the Cytotoxic Domain of Colicin E3.
Nat.Struct.Mol.Biol., 17, 2010
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4WZ2
 | | Crystal structure of U-box 2 of LubX / LegU2 / Lpp2887 from Legionella pneumophila str. Paris, Ile175Met mutant | | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase LubX, HEXANE-1,6-DIOL | | Authors: | Stogios, P.J, Qualie, A.T, Skarina, T, Nocek, B, Di Leo, R, Yim, V, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-11-18 | | Release date: | 2015-01-28 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (3.408 Å) | | Cite: | Molecular Characterization of LubX: Functional Divergence of the U-Box Fold by Legionella pneumophila.
Structure, 23, 2015
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8V04
 | | High resolution TMPRSS2 structure following acylation by nafamostat | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, ... | | Authors: | Fraser, B.J, Dong, A, Kutera, M, Seitova, A, Li, Y, Hutchinson, A, Edwards, A, Benard, F, Levon, H, Arrowsmith, C. | | Deposit date: | 2023-11-16 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | High resolution TMPRSS2 structure following acylation by nafamostat
To Be Published
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8V1F
 | | TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Fraser, B.J, Dong, A, Kutera, M, Seitova, A, Li, Y, Hutchinson, A, Edwards, A, Benard, F, Halabelian, L, Arrowsmith, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-11-20 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol
To Be Published
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8C6L
 | | Human protein kinase CK2 alpha in complex with CK2-TN01 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Cazzanelli, G, Lolli, G. | | Deposit date: | 2023-01-12 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Switching off CK2-mediated activation of survivin offers new therapeutic opportunities in neuroblastoma
to be published
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8C6M
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8C6N
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8OQ2
 | | Binding of NADP to a formate dehydrogenase from Starkeya novella. | | Descriptor: | AZIDE ION, Formate dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Partipilo, M, Whittaker, J.J, Pontillo, N, Guskov, A, Slotboom, D.J. | | Deposit date: | 2023-04-10 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Binding of NADP to a formate dehydrogenase from Starkeya novella.
To Be Published
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8T6C
 | | Crystal structure of T33-18.2: Deep-learning sequence design of co-assembling tetrahedron protein nanoparticles | | Descriptor: | T33-18.2 : A, T33-18.2 : B | | Authors: | Bera, A.K, de Haas, R.J, Kang, A, Sankaran, B, King, N.P. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Rapid and automated design of two-component protein nanomaterials using ProteinMPNN.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8T6E
 | | Crystal structure of T33-28.3: Deep-learning sequence design of co-assembling tetrahedron protein nanoparticles | | Descriptor: | T33-28.3: A, T33-28.3: B | | Authors: | Bera, A.K, de Haas, R.J, Kang, A, Sankaran, B, King, N.P. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Rapid and automated design of two-component protein nanomaterials using ProteinMPNN.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8T6N
 | | Crystal structure of T33-27.1: Deep-learning sequence design of co-assembling tetrahedron protein nanoparticles | | Descriptor: | T33-27.1 : A, T33-27.1 : B | | Authors: | Bera, A.K, de Haas, R.J, Kang, A, Sankaran, B, King, N.P. | | Deposit date: | 2023-06-16 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.63 Å) | | Cite: | Rapid and automated design of two-component protein nanomaterials using ProteinMPNN.
Proc.Natl.Acad.Sci.USA, 121, 2024
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1A4G
 | | INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH ZANAMIVIR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE, ... | | Authors: | Cleasby, A, Singh, O, Skarzynski, T, Wonacott, A.J. | | Deposit date: | 1998-01-29 | | Release date: | 1999-03-02 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B.
J.Med.Chem., 41, 1998
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1ADJ
 | | HISTIDYL-TRNA SYNTHETASE IN COMPLEX WITH HISTIDINE | | Descriptor: | HISTIDINE, HISTIDYL-TRNA SYNTHETASE, SULFATE ION | | Authors: | Cusack, S, Aberg, A. | | Deposit date: | 1997-02-18 | | Release date: | 1997-08-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure analysis of the activation of histidine by Thermus thermophilus histidyl-tRNA synthetase.
Biochemistry, 36, 1997
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