6BMC
 
 | | The structure of a dimeric type II DAH7PS associated with pyocyanin biosynthesis in Pseudomonas aeruginosa | | Descriptor: | CHLORIDE ION, COBALT (II) ION, PHOSPHOENOLPYRUVATE, ... | | Authors: | Sterritt, O.W, Jameson, G.B, Parker, E.J. | | Deposit date: | 2017-11-14 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and functional characterisation of the entry point to pyocyanin biosynthesis inPseudomonas aeruginosadefines a new 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase subclass.
Biosci. Rep., 38, 2018
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7LSE
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7B9T
 | | Cys-45-tethered stabilizer 5 of 14-3-3(sigma)/ERa PPI | | Descriptor: | 14-3-3 protein sigma, 2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Ottmann, C. | | Deposit date: | 2020-12-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers.
Acs Med.Chem.Lett., 12, 2021
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1CY9
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6H5W
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4EAH
 | | Crystal structure of the formin homology 2 domain of FMNL3 bound to actin | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Thompson, M.E, Heimsath, E.G, Gauvin, T.J, Higgs, H.N, Kull, F.J. | | Deposit date: | 2012-03-22 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | FMNL3 FH2-actin structure gives insight into formin-mediated actin nucleation and elongation.
Nat.Struct.Mol.Biol., 20, 2013
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7BK1
 | | Crystal structure of CHK1-10pt-mutant complex with compound 32 | | Descriptor: | 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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3P1M
 | | Crystal structure of human ferredoxin-1 (FDX1) in complex with iron-sulfur cluster | | Descriptor: | Adrenodoxin, mitochondrial, CITRATE ANION, ... | | Authors: | Chaikuad, A, Johansson, C, Krojer, T, Yue, W.W, Phillips, C, Bray, J.E, Pike, A.C.W, Muniz, J.R.C, Vollmar, M, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kavanagh, K, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-09-30 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal structure of human ferredoxin-1 (FDX1) in complex with iron-sulfur cluster
To be Published
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6PWP
 | | MscS Nanodisc | | Descriptor: | Small-conductance mechanosensitive channel | | Authors: | Reddy, B.G, Perozo, E. | | Deposit date: | 2019-07-23 | | Release date: | 2020-01-08 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Molecular basis of force-from-lipids gating in the mechanosensitive channel MscS.
Elife, 8, 2019
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3V5T
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7U8K
 | | Magic Angle Spinning NMR Structure of Human Cofilin-2 Assembled on Actin Filaments | | Descriptor: | Actin, alpha skeletal muscle, Cofilin-2 | | Authors: | Kraus, J, Russell, R, Kudryashova, E, Xu, C, Katyal, N, Kudryashov, D, Perilla, J.R, Polenova, T. | | Deposit date: | 2022-03-08 | | Release date: | 2023-08-16 | | Last modified: | 2024-02-28 | | Method: | SOLID-STATE NMR | | Cite: | Magic angle spinning NMR structure of human cofilin-2 assembled on actin filaments reveals isoform-specific conformation and binding mode.
Nat Commun, 13, 2022
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7B9M
 | | Cys-45-tethered stabilizer 3 of 14-3-3(sigma)/ERa PPI | | Descriptor: | 14-3-3 protein sigma, 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Ottmann, C. | | Deposit date: | 2020-12-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers.
Acs Med.Chem.Lett., 12, 2021
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7B9R
 | | Cys-45-tethered stabilizer 4 of 14-3-3(sigma)/ERa PPI | | Descriptor: | 14-3-3 protein sigma, 2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Ottmann, C. | | Deposit date: | 2020-12-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers.
Acs Med.Chem.Lett., 12, 2021
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8DMH
 | | Lymphocytic choriomeningitis virus glycoprotein in complex with neutralizing antibody M28 | | Descriptor: | 18.5C-M28 Fab Heavy Chain, 18.5C-M28 Fab Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Moon-Walker, A, Hastie, K.M, Zyla, D.S, Saphire, E.O. | | Deposit date: | 2022-07-08 | | Release date: | 2023-04-12 | | Last modified: | 2023-05-03 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Structural basis for antibody-mediated neutralization of lymphocytic choriomeningitis virus.
Cell Chem Biol, 30, 2023
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7BA3
 | | Cys-42-tethered stabilizer 6 of 14-3-3(sigma)/ERa PPI | | Descriptor: | 14-3-3 protein sigma, 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Ottmann, C. | | Deposit date: | 2020-12-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers.
Acs Med.Chem.Lett., 12, 2021
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8WKY
 | | Crystal structure of the Melanocortin-4 Receptor (MC4R) in complex with S25 | | Descriptor: | CALCIUM ION, Melanocortin receptor 4, N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide, ... | | Authors: | Gimenez, L.E, Martin, C, Yu, J, Hollanders, C, Hernandez, C, Dahir, N.S, Wu, Y, Yao, D, Han, G.W, Wu, L, Poorten, O.V, Lamouroux, A, Mannes, M, Tourwe, D, Zhao, S, Stevens, R.C, Cone, R.D, Ballet, S. | | Deposit date: | 2023-09-28 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Novel Cocrystal Structures of Peptide Antagonists Bound to the Human Melanocortin Receptor 4 Unveil Unexplored Grounds for Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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2VTM
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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7BK2
 | | Crystal structure of CHK1-10pt-mutant complex with compound 44 | | Descriptor: | 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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6PZM
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2VU3
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-20 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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5J3Y
 | | Crystal structure of S. pombe Dcp2:Dcp1 mRNA decapping complex | | Descriptor: | mRNA decapping complex subunit 2, mRNA-decapping enzyme subunit 1 | | Authors: | Valkov, E, Muthukumar, S, Chang, C.T, Jonas, S, Weichenrieder, O, Izaurralde, E. | | Deposit date: | 2016-03-31 | | Release date: | 2016-05-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.288 Å) | | Cite: | Structure of the Dcp2-Dcp1 mRNA-decapping complex in the activated conformation.
Nat.Struct.Mol.Biol., 23, 2016
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4E1D
 | | Structure of a VgrG Vibrio cholerae toxin ACD domain in complex with ADP and Mn++ | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, SULFATE ION, ... | | Authors: | Durand, E, Audoly, G, Derrez, E, Spinelli, S, Ortiz-Lombardia, M, Cascales, E, Raoult, D, Cambillau, C. | | Deposit date: | 2012-03-06 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Structure and functional characterization of the Vibrio cholerae toxin
from the VgrG/MARTX family.
J.Biol.Chem., 2012
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6VTL
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7BJY
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to Ro3280 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Isoform 2 of Bromodomain testis-specific protein | | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | | Deposit date: | 2021-01-14 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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8W1V
 | | The beta2 adrenergic receptor bound to a bitopic ligand | | Descriptor: | (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol, Beta-2 adrenergic receptor,Endolysin, Lauryl Maltose Neopentyl Glycol, ... | | Authors: | Gaiser, B, Danielsen, M, Xu, X, Jorgensen, K, Fronik, P, Marcher-Rorsted, E, Wrobe, T, Hirata, K, Liu, X, Mathiesen, J, Pedersen, D. | | Deposit date: | 2024-02-19 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Bitopic Ligands Support the Presence of a Metastable Binding Site at the beta 2 Adrenergic Receptor.
J.Med.Chem., 67, 2024
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