8PQB
| c-KIT kinase domain in complex with avapritinib derivative 8 | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQD
| c-KIT kinase domain in complex with avapritinib derivative 10 | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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6S89
| Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6S8A
| Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6HVE
| Kinase domain of cSrc in complex with compound 9 | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide | Authors: | Keul, M, Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-10 | Release date: | 2019-10-23 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6HVF
| Kinase domain of cSrc in complex with compound 29B | Descriptor: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide | Authors: | Keul, M, Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-10 | Release date: | 2019-10-23 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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5J9Y
| EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1b | Descriptor: | (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Epidermal growth factor receptor | Authors: | Becker, C, Engel, J, Rauh, D. | Deposit date: | 2016-04-11 | Release date: | 2016-08-17 | Last modified: | 2016-09-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR. Angew.Chem.Int.Ed.Engl., 55, 2016
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2JB5
| Fab fragment in complex with small molecule hapten, crystal form-1 | Descriptor: | 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN | Authors: | Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K. | Deposit date: | 2006-12-03 | Release date: | 2008-01-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface J.Mol.Biol., 377, 2008
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2JB6
| Fab fragment in complex with small molecule hapten, crystal form-2 | Descriptor: | 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN | Authors: | Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K. | Deposit date: | 2006-12-03 | Release date: | 2008-01-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface J.Mol.Biol., 377, 2008
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6TFW
| Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18d | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFZ
| Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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2RIS
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6TFY
| Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18c | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFV
| Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TG1
| Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SODIUM ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFU
| Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TG0
| Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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2RIU
| Alternative models for two crystal structures of Candida albicans 3,4-dihydroxy-2-butanone 4-phosphate synthase- alternate interpreation | Descriptor: | 3,4-dihydroxy-2-butanone 4-phosphate synthase, RIBULOSE-5-PHOSPHATE | Authors: | Stenkamp, R.E, Le Trong, I. | Deposit date: | 2007-10-12 | Release date: | 2008-01-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Alternative models for two crystal structures of Candida albicans 3,4-dihydroxy-2-butanone 4-phosphate synthase. Acta Crystallogr.,Sect.D, 64, 2008
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6ETI
| Structure of inhibitor-bound ABCG2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5D3(Fab) heavy chain variable domain, 5D3(Fab) light chain variable domain, ... | Authors: | Jackson, S.M, Manolaridis, I, Kowal, J, Zechner, M, Altmann, K.H, Locher, K.P. | Deposit date: | 2017-10-26 | Release date: | 2018-04-11 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural basis of small-molecule inhibition of human multidrug transporter ABCG2. Nat. Struct. Mol. Biol., 25, 2018
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3MJX
| Crystal structure of myosin-2 motor domain in complex with ADP-Metavanadate and blebbistatin | Descriptor: | (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE, ADP METAVANADATE, MAGNESIUM ION, ... | Authors: | Fedorov, R, Baruch, P, Bauer, S, Manstein, D.J. | Deposit date: | 2010-04-13 | Release date: | 2011-04-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The mechanism of pentabromopseudilin inhibition of myosin motor activity. Nat.Struct.Mol.Biol., 16, 2009
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7ATI
| Crystal structure of dimeric chlorite dismutase variant Q74V (CCld Q74V) from Cyanothece sp. PCC7425 | Descriptor: | Chlorite dismutase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Schmidt, D, Mlynek, G, Djinovic-Carugo, K, Obinger, C. | Deposit date: | 2020-10-30 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Arresting the Catalytic Arginine in Chlorite Dismutases: Impact on Heme Coordination, Thermal Stability, and Catalysis. Biochemistry, 60, 2021
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7ASB
| Crystal structure of dimeric chlorite dismutase variant Q74E (CCld Q74E) from Cyanothece sp. PCC7425 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Chlorite dismutase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Schmidt, D, Mlynek, G, Djinovic-Carugo, K, Obinger, C. | Deposit date: | 2020-10-27 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Arresting the Catalytic Arginine in Chlorite Dismutases: Impact on Heme Coordination, Thermal Stability, and Catalysis. Biochemistry, 60, 2021
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8DIC
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8DIF
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8DIB
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