6T19
 
 | | Structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals soaked with DTT at pH 7 | | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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6T1A
 | | Structure of mosquitocidal Cyt1Aa protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 10 | | Descriptor: | CALCIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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6T1C
 | | Structure of the C7S mutant of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7 | | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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6T14
 | | Native structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7 | | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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1N5J
 | | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE DIPHOSPHATE (TDP) AND THYMIDINE TRIPHOSPHATE (TTP) AT PH 5.4 (1.85 A RESOLUTION) | | Descriptor: | MAGNESIUM ION, SULFATE ION, THYMIDINE-5'-DIPHOSPHATE, ... | | Authors: | Fioravanti, E, Haouz, A, Ursby, T, Munier-Lehmann, H, Delarue, M, Bourgeois, D. | | Deposit date: | 2002-11-06 | | Release date: | 2003-04-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mycobacterium tuberculosis Thymidylate Kinase: Structural Studies of Intermediates along the
Reaction Pathway
J.Mol.Biol., 327, 2003
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1N5I
 | | CRYSTAL STRUCTURE OF INACTIVE MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE MONOPHOSPHATE (TMP) AT PH 4.6 (RESOLUTION 1.85 A) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CITRATE ANION, SULFATE ION, ... | | Authors: | Fioravanti, E, Haouz, A, Ursby, T, Munier-Lehmann, H, Delarue, M, Bourgeois, D. | | Deposit date: | 2002-11-06 | | Release date: | 2003-04-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mycobacterium tuberculosis Thymidylate Kinase: Structural Studies of Intermediates along the Reaction Pathway
J.Mol.Biol., 327, 2003
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1N5K
 | | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE CRYSTALLIZED IN SODIUM MALONATE (RESOLUTION 2.1 A) | | Descriptor: | ACETATE ION, MAGNESIUM ION, THYMIDINE-5'-PHOSPHATE, ... | | Authors: | Fioravanti, E, Haouz, A, Ursby, T, Munier-Lehmann, H, Delarue, M, Bourgeois, D. | | Deposit date: | 2002-11-06 | | Release date: | 2003-04-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mycobacterium tuberculosis Thymidylate Kinase: Structural Studies of Intermediates along the
Reaction Pathway
J.Mol.Biol., 375, 2003
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1N5L
 | | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE CRYSTALLIZED IN SODIUM MALONATE, AFTER CATALYSIS IN THE CRYSTAL (2.3 A RESOLUTION) | | Descriptor: | ACETATE ION, DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Fioravanti, E, Haouz, A, Ursby, T, Munier-Lehmann, H, Delarue, M, Bourgeois, D. | | Deposit date: | 2002-11-06 | | Release date: | 2003-04-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mycobacterium tuberculosis Thymidylate Kinase: Structural Studies of Intermediates along the
Reaction Pathway
J.Mol.Biol., 375, 2003
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6VI2
 | | Structure of the unaligned Fab4 | | Descriptor: | FAB4 heavy chain, FAB4 light chain | | Authors: | Cingolani, G, Lokareddy, R, Ko, Y. | | Deposit date: | 2020-01-11 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Recognition of an alpha-helical hairpin in P22 large terminase by a synthetic antibody fragment.
Acta Crystallogr D Struct Biol, 76, 2020
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6VI1
 | | Structure of Fab4 bound to P22 TerL(1-33) | | Descriptor: | Synthetic Fab4 heavy chain, Synthetic Fab4 light chain, Terminase, ... | | Authors: | Cingolani, G, Lokareddy, R, Ko, Y. | | Deposit date: | 2020-01-11 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Recognition of an alpha-helical hairpin in P22 large terminase by a synthetic antibody fragment.
Acta Crystallogr D Struct Biol, 76, 2020
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5IWG
 | | HDAC2 WITH LIGAND BRD4884 | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Steinbacher, S. | | Deposit date: | 2016-03-22 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5IX0
 | | HDAC2 WITH LIGAND BRD7232 | | Descriptor: | (3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide, 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ... | | Authors: | Steinbacher, S. | | Deposit date: | 2016-03-23 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5KPM
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD3731 | | Descriptor: | (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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5KPL
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD0705 | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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5KPK
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD0209 | | Descriptor: | (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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5IKX
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6XMI
 | | Structure of Fab4 bound to P22 TerL(1-33) | | Descriptor: | Fab Heavy chain, Fab Light chain, Terminase, ... | | Authors: | Cingolani, G, Lokareddy, R, Ko, Y. | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Recognition of an alpha-helical hairpin in P22 large terminase by a synthetic antibody fragment.
Acta Crystallogr D Struct Biol, 76, 2020
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5CGD
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242) | | Descriptor: | 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID | | Authors: | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | Deposit date: | 2015-07-09 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
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5CGC
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | Authors: | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | Deposit date: | 2015-07-09 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
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1SHC
 | | SHC PTB DOMAIN COMPLEXED WITH A TRKA RECEPTOR PHOSPHOPEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | SHC, TRKA RECEPTOR PHOSPHOPEPTIDE | | Authors: | Zhou, M.-M, Ravichandran, K.S, Olejniczak, E.T, Petros, A.M, Meadows, R.P, Sattler, M, Harlan, J.E, Wade, W.S, Burakoff, S.J, Fesik, S.W. | | Deposit date: | 1996-03-27 | | Release date: | 1997-05-15 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Structure and ligand recognition of the phosphotyrosine binding domain of Shc.
Nature, 378, 1995
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4XAY
 | | Cycles of destabilization and repair underlie evolutionary transitions in enzymes | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R8, ... | | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | | Deposit date: | 2014-12-16 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | The role of protein dynamics in the evolution of new enzyme function.
Nat.Chem.Biol., 12, 2016
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4XAZ
 | | Cycles of destabilization and repair underlie evolutionary transitions in enzymes | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Phosphotriesterase variant PTE-R18, ZINC ION | | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | | Deposit date: | 2014-12-16 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The role of protein dynamics in the evolution of new enzyme function.
Nat.Chem.Biol., 12, 2016
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4XD4
 | | Phosphotriesterase variant E2b | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R3, ... | | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | | Deposit date: | 2014-12-19 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The role of protein dynamics in the evolution of new enzyme function.
Nat.Chem.Biol., 12, 2016
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4XAG
 | | Cycles of destabilization and repair underlie the evolution of new enzyme function | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R6, ... | | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | | Deposit date: | 2014-12-14 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The role of protein dynamics in the evolution of new enzyme function.
Nat.Chem.Biol., 12, 2016
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4XD3
 | | Phosphotriesterase variant E3 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-E1, ... | | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | | Deposit date: | 2014-12-19 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | The role of protein dynamics in the evolution of new enzyme function.
Nat.Chem.Biol., 12, 2016
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