5D9L
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![BU of 5d9l by Molmil](/molmil-images/mine/5d9l) | Rsk2 N-terminal Kinase in Complex with bis-phenol pyrazole | Descriptor: | 4,4'-(1H-pyrazole-3,4-diyl)diphenol, GLYCEROL, Ribosomal protein S6 kinase alpha-3 | Authors: | Appleton, B.A. | Deposit date: | 2015-08-18 | Release date: | 2015-09-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Potent and Selective RSK Inhibitors as Biological Probes. J.Med.Chem., 58, 2015
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5DBX
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![BU of 5dbx by Molmil](/molmil-images/mine/5dbx) | Crystal structure of murine SPAK(T243D) in complex with AMPPNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, STE20/SPS1-related proline-alanine-rich protein kinase | Authors: | Juang, Y.-C. | Deposit date: | 2015-08-22 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Domain-Swapping Switch Point in Ste20 Protein Kinase SPAK. Biochemistry, 54, 2015
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3E92
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![BU of 3e92 by Molmil](/molmil-images/mine/3e92) | Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide | Authors: | Somers, D.O, Patel, S. | Deposit date: | 2008-08-21 | Release date: | 2008-09-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinase array design, back to front: Biaryl amides Bioorg.Med.Chem.Lett., 18, 2008
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5DLS
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![BU of 5dls by Molmil](/molmil-images/mine/5dls) | Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design | Descriptor: | 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Massey, A.J, Stokes, S, Browne, H, Foloppe, N, Fiumana, A, Scrace, S, Fallowfield, M, Bedford, S, Webb, P, Baker, L.M, Christie, M, Drysdale, M.J, Wood, M. | Deposit date: | 2015-09-07 | Release date: | 2015-10-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design. Oncotarget, 6, 2015
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3E93
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![BU of 3e93 by Molmil](/molmil-images/mine/3e93) | |
6I3T
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![BU of 6i3t by Molmil](/molmil-images/mine/6i3t) | Crystal structure of murine neuroglobin bound to CO at 40 K. | Descriptor: | ACETATE ION, CARBON MONOXIDE, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Ardiccioni, C, Exertier, C. | Deposit date: | 2018-11-07 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand pathways in neuroglobin revealed by low-temperature photodissociation and docking experiments. Iucrj, 6, 2019
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5DMZ
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![BU of 5dmz by Molmil](/molmil-images/mine/5dmz) | |
6T24
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![BU of 6t24 by Molmil](/molmil-images/mine/6t24) | Cryo-EM structure of jasplakinolide-stabilized F-actin (aged) | Descriptor: | (4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone, ADENOSINE-5'-DIPHOSPHATE, Actin, ... | Authors: | Pospich, S, Merino, F, Raunser, S. | Deposit date: | 2019-10-07 | Release date: | 2020-03-04 | Last modified: | 2020-04-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural Effects and Functional Implications of Phalloidin and Jasplakinolide Binding to Actin Filaments. Structure, 28, 2020
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3EAC
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![BU of 3eac by Molmil](/molmil-images/mine/3eac) | |
3ECL
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![BU of 3ecl by Molmil](/molmil-images/mine/3ecl) | Carbonmonoxy Sperm Whale Myoglobin at 40 K: Laser on | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Tomita, A, Sato, T, Ichiyanagi, K, Nozawa, S, Ichikawa, H, Chollet, M, Kawai, F, Park, S.-Y, Koshihara, S, Adachi, S. | Deposit date: | 2008-09-01 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Visualizing breathing motion of internal cavities in concert with ligand migration in myoglobin Proc.Natl.Acad.Sci.USA, 106, 2009
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3ECW
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![BU of 3ecw by Molmil](/molmil-images/mine/3ecw) | |
6I45
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![BU of 6i45 by Molmil](/molmil-images/mine/6i45) | Crystal structure of I13V/I62V/V77I South African HIV-1 subtype C protease containing a D25A mutation | Descriptor: | DI(HYDROXYETHYL)ETHER, Protease, SODIUM ION | Authors: | Sherry, D, Pandian, R, Achilonu, I.A, Dirr, H.W, Sayed, Y. | Deposit date: | 2018-11-09 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Non-active site mutations in the HIV protease: Diminished drug binding affinity is achieved through modulating the hydrophobic sliding mechanism. Int.J.Biol.Macromol., 217, 2022
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3EDA
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![BU of 3eda by Molmil](/molmil-images/mine/3eda) | Carbonmonoxy Sperm Whale Myoglobin at 100 K: Laser on [150 min] | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Tomita, A, Sato, T, Ichiyanagi, K, Nozawa, S, Ichikawa, H, Chollet, M, Kawai, F, Park, S.-Y, Koshihara, S, Adachi, S. | Deposit date: | 2008-09-03 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Visualizing breathing motion of internal cavities in concert with ligand migration in myoglobin Proc.Natl.Acad.Sci.USA, 106, 2009
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6T3J
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![BU of 6t3j by Molmil](/molmil-images/mine/6t3j) | Dual Epitope Targeting by Anti-DR5 Antibodies | Descriptor: | IgG1-hDR5-01-Heavy Chain, IgG1-hDR5-01-Light Chain, IgG1-hDR5-05-Heavy Chain, ... | Authors: | Tauchert, M.J, Augustin, M, Krapp, S, Overdijk, M.B, Breij, E.C.W, Hibbert, R.G. | Deposit date: | 2019-10-11 | Release date: | 2020-09-16 | Last modified: | 2020-10-14 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Dual Epitope Targeting and Enhanced Hexamerization by DR5 Antibodies as a Novel Approach to Induce Potent Antitumor Activity Through DR5 Agonism. Mol.Cancer Ther., 19, 2020
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3ECX
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![BU of 3ecx by Molmil](/molmil-images/mine/3ecx) | Carbonmonoxy Sperm Whale Myoglobin at 100 K: Laser on [30 min] | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Tomita, A, Sato, T, Ichiyanagi, K, Nozawa, S, Ichikawa, H, Chollet, M, Kawai, F, Park, S.-Y, Koshihara, S, Adachi, S. | Deposit date: | 2008-09-02 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Visualizing breathing motion of internal cavities in concert with ligand migration in myoglobin Proc.Natl.Acad.Sci.USA, 106, 2009
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6I7D
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![BU of 6i7d by Molmil](/molmil-images/mine/6i7d) | Plasmodium falciparum Myosin A, post-rigor and rigor-like states | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Myosin-A | Authors: | Robert-Paganin, J, Auguin, D, Moussaoui, D, Jousset, G, Baum, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2018-11-16 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Plasmodium myosin A drives parasite invasion by an atypical force generating mechanism. Nat Commun, 10, 2019
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8AFP
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![BU of 8afp by Molmil](/molmil-images/mine/8afp) | Structure of fibronectin 2 and 3 of L1CAM at 3.0 Angstrom | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neural cell adhesion molecule L1 | Authors: | Guedez, G, Loew, C. | Deposit date: | 2022-07-18 | Release date: | 2023-03-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | X-ray structure and function of fibronectin domains two and three of the neural cell adhesion molecule L1. Faseb J., 37, 2023
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3EKT
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![BU of 3ekt by Molmil](/molmil-images/mine/3ekt) | Crystal Structure of the inhibitor Darunavir (DRV) in complex with a multi-drug resistant HIV-1 protease variant (L10F/G48V/I54V/V64I/V82A) (Refer: FLAP+ in citation.) | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | Authors: | Prabu-Jeyabalan, M, King, N.M, Bandaranayake, R.M. | Deposit date: | 2008-09-19 | Release date: | 2009-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
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6TNB
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![BU of 6tnb by Molmil](/molmil-images/mine/6tnb) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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3E55
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![BU of 3e55 by Molmil](/molmil-images/mine/3e55) | Carbonmonoxy Sperm Whale Myoglobin at 100 K: Laser off | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Tomita, A, Sato, T, Ichiyanagi, K, Nozawa, S, Ichikawa, H, Chollet, M, Kawai, F, Park, S.-Y, Koshihara, S, Adachi, S. | Deposit date: | 2008-08-13 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Visualizing breathing motion of internal cavities in concert with ligand migration in myoglobin Proc.Natl.Acad.Sci.USA, 106, 2009
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6TCA
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![BU of 6tca by Molmil](/molmil-images/mine/6tca) | Phosphorylated p38 and MAPKAPK2 complex with inhibitor | Descriptor: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | Authors: | Sok, P, Remenyi, A. | Deposit date: | 2019-11-05 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | MAP Kinase-Mediated Activation of RSK1 and MK2 Substrate Kinases. Structure, 28, 2020
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5E5J
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![BU of 5e5j by Molmil](/molmil-images/mine/5e5j) | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Kovalevsky, A.Y, Gerlits, O.O. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016
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6I2U
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3E7O
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![BU of 3e7o by Molmil](/molmil-images/mine/3e7o) | Crystal Structure of JNK2 | Descriptor: | Mitogen-activated protein kinase 9, N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide | Authors: | Kuglstatter, A, Villasenor, A.G. | Deposit date: | 2008-08-18 | Release date: | 2008-09-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | The crystal structure of JNK2 reveals conformational flexibility in the MAP kinase insert and indicates its involvement in the regulation of catalytic activity. J.Mol.Biol., 383, 2008
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6I2Y
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![BU of 6i2y by Molmil](/molmil-images/mine/6i2y) | Human STK10 bound to Foretinib | Descriptor: | N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide, Serine/threonine-protein kinase 10 | Authors: | Sorrell, F.J, Berger, B.-T, Oerum, S, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A.M, Knapp, S, Elkins, J.M. | Deposit date: | 2018-11-02 | Release date: | 2018-12-12 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Human STK10 bound to GW683134 To Be Published
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