1EAQ
 
 | | The RUNX1 Runt domain at 1.25A resolution: A structural switch and specifically bound chloride ions modulate DNA binding | | Descriptor: | CHLORIDE ION, RUNT-RELATED TRANSCRIPTION FACTOR 1 | | Authors: | Backstrom, S, Wolf-Watz, M, Grundstrom, C, Hard, T, Grundstrom, T, Sauer, U.H. | | Deposit date: | 2001-07-14 | | Release date: | 2002-09-12 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | The Runx1 Runt Domain at 1.25 A Resolution: A Structural Switch and Specifically Bound Chloride Ions Modulate DNA Binding
J.Mol.Biol., 322, 2002
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1EMW
 | | SOLUTION STRUCTURE OF THE RIBOSOMAL PROTEIN S16 FROM THERMUS THERMOPHILUS | | Descriptor: | S16 RIBOSOMAL PROTEIN | | Authors: | Allard, P, Rak, A.V, Wimberly, B.T, Clemons Jr, W.M, Kalinin, A, Helgstrand, M, Garber, M.B, Ramakrishnan, V, Hard, T. | | Deposit date: | 2000-03-20 | | Release date: | 2000-08-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Another piece of the ribosome: solution structure of S16 and its location in the 30S subunit.
Structure Fold.Des., 8, 2000
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1AB3
 | | RIBOSOMAL PROTEIN S15 FROM THERMUS THERMOPHILUS, NMR, 26 STRUCTURES | | Descriptor: | RIBOSOMAL RNA BINDING PROTEIN S15 | | Authors: | Berglund, H, Rak, A, Serganov, A, Garber, M, Hard, T. | | Deposit date: | 1997-02-03 | | Release date: | 1997-04-01 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the ribosomal RNA binding protein S15 from Thermus thermophilus.
Nat.Struct.Biol., 4, 1997
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1H0T
 | | An affibody in complex with a target protein: structure and coupled folding | | Descriptor: | IMMUNOGLOBULIN G BINDING PROTEIN A, ZSPA-1 AFFIBODY | | Authors: | Wahlberg, E, Lendel, C, Helgstrand, M, Allard, P, Dincbas-Renqvist, V, Hedqvist, A, Berglund, H, Nygren, P.-A, Hard, T. | | Deposit date: | 2002-06-27 | | Release date: | 2003-02-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | An Affibody in Complex with a Target Protein: Structure and Coupled Folding
Proc.Natl.Acad.Sci.USA, 100, 2003
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2B89
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2B88
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2B87
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4URK
 | | PI3Kg in complex with AZD6482 | | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Giordanetto, F, Barlaam, B, Berglund, S, Edman, K, Karlsson, O, Lindberg, J, Nylander, S, Inghardt, T. | | Deposit date: | 2014-06-30 | | Release date: | 2014-10-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of 9-(1-Phenoxyethyl)-2-Morpholino-4-Oxo-Pyrido[1, 2-A]Pyrimidine-7-Carboxamides as Oral Pi3Kbeta Inhibitors, Useful as Antiplatelet Agents.
Bioorg.Med.Chem.Lett., 24, 2014
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3G04
 | | Crystal structure of the TSH receptor in complex with a thyroid-stimulating autoantibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HUMAN THYROID STIMULATING AUTOANTIBODY M22 HEAVY CHAIN, HUMAN THYROID STIMULATING AUTOANTIBODY M22 LIGHT CHAIN, ... | | Authors: | Sanders, J, Chirgadze, D.Y, Sanders, P, Baker, S, Sullivan, A, Bhardwaja, A, Bolton, J, Reeve, M, Nakatake, N, Evans, M, Richards, T, Powell, M, Miguel, R.N, Blundell, T.L, Furmaniak, J, Smith, B.R. | | Deposit date: | 2009-01-27 | | Release date: | 2009-08-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of the TSH receptor in complex with a thyroid-stimulating autoantibody
Thyroid, 17, 2007
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7NI3
 | | CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one, CALCIUM ION, ... | | Authors: | Sjogren, T, Inghardt, T. | | Deposit date: | 2021-02-11 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.
J.Med.Chem., 65, 2022
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7NI1
 | | CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9 | | Descriptor: | (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Sjogren, T, Inghardt, T. | | Deposit date: | 2021-02-11 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.
J.Med.Chem., 65, 2022
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6Y6N
 | | Structure of mature activin A with small molecule 2 | | Descriptor: | (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | | Deposit date: | 2020-02-26 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
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7SQ2
 | | Reprocessed and refined structure of Phospholipase C-beta and Gq signaling complex | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3, ACETATE ION, CALCIUM ION, ... | | Authors: | Endo-Streeter, S.T, Sondek, J, Harden, T.K. | | Deposit date: | 2021-11-04 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Kinetic Scaffolding Mediated by a Phospholipase C-{beta} and Gq Signaling Complex
Science, 330, 2010
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5F4N
 | | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | | Authors: | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | | Deposit date: | 2015-12-03 | | Release date: | 2016-05-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
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6Y6O
 | | Structure of mature activin A with small molecule 42 | | Descriptor: | (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | | Deposit date: | 2020-02-26 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
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5ALC
 | | Ticagrelor antidote candidate Fab 72 in complex with ticagrelor | | Descriptor: | ANTI-TICAGRELOR FAB 72, HEAVY CHAIN, LIGHT CHAIN, ... | | Authors: | Buchanan, A, Newton, P, Pehrsson, S, Inghardt, T, Antonsson, T, Svensson, P, Sjogren, T, Oster, L, Janefeldt, A, Sandinge, A, Keyes, F, Austin, M, Spooner, J, Penney, M, Howells, G, Vaughan, T, Nylander, S. | | Deposit date: | 2015-03-07 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Functional Characterisation of a Specific Antidote for Ticagrelor.
Blood, 125, 2015
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5ALB
 | | Ticagrelor antidote candidate MEDI2452 in complex with ticagrelor | | Descriptor: | MEDI2452 HEAVY CHAIN, MEDI2452 LIGHT CHAIN, Ticagrelor | | Authors: | Buchanan, A, Newton, P, Pehrsson, S, Inghardt, T, Antonsson, T, Svensson, P, Sjogren, T, Oster, L, Janefeldt, A, Sandinge, A, Keyes, F, Austin, M, Spooner, J, Penney, M, Howells, G, Vaughan, T, Nylander, S. | | Deposit date: | 2015-03-07 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structural and Functional Characterisation of a Specific Antidote for Ticagrelor.
Blood, 125, 2015
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6BAR
 | | Crystal structure of Thermus thermophilus Rod shape determining protein RodA (Q5SIX3_THET8) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Rod shape determining protein RodA | | Authors: | Sjodt, M, Brock, K, Dobihal, G, Rohs, P.D.A, Green, A.G, Hopf, T.A, Meeske, A.J, Marks, D.S, Bernhardt, T.G, Rudner, D.Z, Kruse, A.C. | | Deposit date: | 2017-10-15 | | Release date: | 2018-03-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.908 Å) | | Cite: | Structure of the peptidoglycan polymerase RodA resolved by evolutionary coupling analysis.
Nature, 556, 2018
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6BAS
 | | Crystal structure of Thermus thermophilus Rod shape determining protein RodA D255A mutant (Q5SIX3_THET8) | | Descriptor: | CHLORIDE ION, Peptidoglycan glycosyltransferase RodA | | Authors: | Sjodt, M, Brock, K, Dobihal, G, Rohs, P.D.A, Green, A.G, Hopf, T.A, Meeske, A.J, Marks, D.S, Bernhardt, T.G, Rudner, D.Z, Kruse, A.C. | | Deposit date: | 2017-10-15 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.194 Å) | | Cite: | Structure of the peptidoglycan polymerase RodA resolved by evolutionary coupling analysis.
Nature, 556, 2018
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4BH5
 | | LytM domain of EnvC, an activator of cell wall amidases in Escherichia coli | | Descriptor: | CHLORIDE ION, GLYCEROL, IODIDE ION, ... | | Authors: | Morlot, C, Peters, N.T, Yang, D.C, Uehara, T, Vernet, T, Bernhardt, T.G. | | Deposit date: | 2013-03-29 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structure-Function Analysis of the Lytm Domain of Envc, an Activator of Cell Wall Remodeling at the Escherichia Coli Division Site.
Mol.Microbiol., 89, 2013
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2XEZ
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, vanMontfort, R, Garrett, M.D, Reader, J.C, Collins, I. | | Deposit date: | 2010-05-19 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases.
Bioorg.Med.Chem.Lett., 20, 2010
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2WMR
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2X39
 | | Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB | | Descriptor: | 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE | | Authors: | Davies, T.G, McHardy, T, Caldwell, J.J, Cheung, K.M, Hunter, L.J, Taylor, K, Rowlands, M, Ruddle, R, Henley, A, Brandon, A.D, Valenti, M, Fazal, L, Seavers, L, Raynaud, F.I, Eccles, S.A, Aherne, G.W, Garrett, M.D, Collins, I. | | Deposit date: | 2010-01-22 | | Release date: | 2010-02-23 | | Last modified: | 2011-09-21 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
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2WMW
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMT
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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