8PQG
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8PQF
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![BU of 8pqf by Molmil](/molmil-images/mine/8pqf) | c-KIT kinase domain in complex with avapritinib derivative 12 | Descriptor: | Mast/stem cell growth factor receptor Kit, methyl ~{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]carbamate | 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 (1.9 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQB
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![BU of 8pqb by Molmil](/molmil-images/mine/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
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![BU of 8pqd by Molmil](/molmil-images/mine/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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8PQK
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4A9C
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![BU of 4a9c by Molmil](/molmil-images/mine/4a9c) | Crystal structure of human SHIP2 in complex with biphenyl 2,3',4,5',6- pentakisphosphate | Descriptor: | BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE, PHOSPHATIDYLINOSITOL-3,4,5-TRISPHOSPHATE 5-PHOSPHATASE 2 | Authors: | Tresaugues, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Edwards, A.M, Ekblad, T, Graslund, S, Karlberg, T, Mills, S.J, Moche, M, Nyman, T, Persson, C, Potter, B.V.L, Schuler, H, Thorsell, A.G, Weigelt, J, Nordlund, P. | Deposit date: | 2011-11-25 | Release date: | 2012-05-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Synthetic Polyphosphoinositide Headgroup Surrogate in Complex with Ship2 Provides a Rationale for Drug Discovery. Acs Chem.Biol., 7, 2012
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4AQL
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![BU of 4aql by Molmil](/molmil-images/mine/4aql) | HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR | Descriptor: | 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate, GUANINE DEAMINASE, ZINC ION | Authors: | Welin, M, Egeblad, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nyman, T, Persson, C, Schuler, H, Thorsell, A.G, Tresaugues, L, Weigelt, J, Nordlund, P. | Deposit date: | 2012-04-18 | Release date: | 2012-05-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Pan-Pathway Based Interaction Profiling of Fda-Approved Nucleoside and Nucleobase Analogs with Enzymes of the Human Nucleotide Metabolism. Plos One, 7, 2012
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5FKI
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![BU of 5fki by Molmil](/molmil-images/mine/5fki) | Pseudorabies virus (PrV) nuclear egress complex proteins fitted as a hexameric lattice into a sub-tomogram average derived from focused- ion beam milled lamellae electron cryo-microscopic data | Descriptor: | CHLORIDE ION, UL31, UL34 protein, ... | Authors: | Hagen, C, Dent, K.C, Zeev Ben Mordehai, T, Vasishtan, D, Antonin, W, Mettenleiter, T.C, Gruenewald, K. | Deposit date: | 2015-10-16 | Release date: | 2016-03-16 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (35 Å) | Cite: | Crystal Structure of the Herpesvirus Nuclear Egress Complex Provides Insights Into Inner Nuclear Membrane Remodelling Cell Rep., 13, 2015
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3MOR
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![BU of 3mor by Molmil](/molmil-images/mine/3mor) | Crystal structure of Cathepsin B from Trypanosoma Brucei | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Cathepsin B-like cysteine protease, ... | Authors: | Cupelli, K, Stehle, T. | Deposit date: | 2010-04-23 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | In vivo protein crystallization opens new routes in structural biology. Nat.Methods, 9, 2012
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1QK2
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![BU of 1qk2 by Molmil](/molmil-images/mine/1qk2) | WILD TYPE CEL6A WITH A NON-HYDROLYSABLE CELLOTETRAOSE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLOBIOHYDROLASE CEL6A (FORMERLY CALLED CBH II), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-methyl beta-D-glucopyranoside, ... | Authors: | Zou, J.-Y, Jones, T.A. | Deposit date: | 1999-07-09 | Release date: | 1999-09-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic Evidence for Substrate Ring Distortion and Protein Conformational Changes During Catalysis in Cellobiohydrolase Cel6A from Trichoderma Reesei Structure, 7, 1999
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1QJW
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![BU of 1qjw by Molmil](/molmil-images/mine/1qjw) | CEL6A (Y169F) WITH A NON-HYDROLYSABLE CELLOTETRAOSE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, CELLOBIOHYDROLASE CEL6A (FORMERLY CALLED CBH II), ... | Authors: | Zou, J.-Y, Jones, T.A. | Deposit date: | 1999-07-06 | Release date: | 1999-09-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic Evidence for Substrate Ring Distortion and Protein Conformational Changes During Catalysis in Cellobiohydrolase Cel6A from Trichoderma Reesei Structure, 7, 1999
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6HVF
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![BU of 6hvf by Molmil](/molmil-images/mine/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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1QK0
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![BU of 1qk0 by Molmil](/molmil-images/mine/1qk0) | CEL6A WITH A NON-HYDROLYSABLE CELLOTETRAOSE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-IODO-BENZYL ALCOHOL, CELLOBIOHYDROLASE CEL6A (FORMERLY CALLED CBH II), ... | Authors: | Zou, J.-Y, Jones, T.A. | Deposit date: | 1999-07-08 | Release date: | 1999-09-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystallographic Evidence for Substrate Ring Distortion and Protein Conformational Changes During Catalysis in Cellobiohydrolase Cel6A from Trichoderma Reesei Structure, 7, 1999
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6GJ6
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![BU of 6gj6 by Molmil](/molmil-images/mine/6gj6) | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A, Phan, J. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.761 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ8
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![BU of 6gj8 by Molmil](/molmil-images/mine/6gj8) | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6HVE
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![BU of 6hve by Molmil](/molmil-images/mine/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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6GJ7
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![BU of 6gj7 by Molmil](/molmil-images/mine/6gj7) | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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7DNG
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7DNF
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![BU of 7dnf by Molmil](/molmil-images/mine/7dnf) | DARPin 63_B7 in complex with V3-IY (MN) crown mimetic | Descriptor: | DARPin 63_B7, SULFATE ION, V3-IY (MN) crown mimetic peptide | Authors: | Wu, Y, Plueckthun, A. | Deposit date: | 2020-12-09 | Release date: | 2021-12-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun, 12, 2021
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7DNE
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5E8C
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![BU of 5e8c by Molmil](/molmil-images/mine/5e8c) | pseudorabies virus nuclear egress complex, pUL31, pUL34 | Descriptor: | CHLORIDE ION, UL31, UL34 protein, ... | Authors: | Zeev-Ben-Mordehai, T, Cheleski, J, Whittle, C, El Omari, K, Harlos, K, Hagen, C, Klupp, B, Mettenleiter, T.C, Gruenewald, K. | Deposit date: | 2015-10-14 | Release date: | 2015-12-23 | Last modified: | 2016-01-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of the Herpesvirus Nuclear Egress Complex Provides Insights into Inner Nuclear Membrane Remodeling. Cell Rep, 13, 2015
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5G2B
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![BU of 5g2b by Molmil](/molmil-images/mine/5g2b) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008 | Descriptor: | CLASS 1 PHOSPHODIESTERASE PDEB1, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | Deposit date: | 2016-04-07 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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5G5V
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![BU of 5g5v by Molmil](/molmil-images/mine/5g5v) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038 | Descriptor: | (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-, 1,2-ETHANEDIOL, FORMIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2016-06-06 | Release date: | 2018-03-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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5G57
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![BU of 5g57 by Molmil](/molmil-images/mine/5g57) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001 | Descriptor: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2016-05-22 | Release date: | 2017-11-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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6S9B
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![BU of 6s9b by Molmil](/molmil-images/mine/6s9b) | EGFR-KINASE IN COMPLEX WITH COMPOUND 1 | Descriptor: | 3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide, Epidermal growth factor receptor | Authors: | Bader, G. | Deposit date: | 2019-07-12 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors. J.Med.Chem., 62, 2019
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