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- PDB-5dwr: Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyr... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5dwr | ||||||
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Title | Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies | ||||||
![]() | Serine/threonine-protein kinase pim-1 | ||||||
![]() | Transferase/Transferase Inhibitor / ![]() ![]() | ||||||
Function / homology | ![]() positive regulation of cardioblast proliferation / cellular detoxification / regulation of hematopoietic stem cell proliferation / vitamin D receptor signaling pathway / STAT5 activation downstream of FLT3 ITD mutants / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Bellamacina, C. / Bussiere, D. / Burger, M. | ||||||
![]() | ![]() Title: Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney ...Title: Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies. Authors: Burger, M.T. / Nishiguchi, G. / Han, W. / Lan, J. / Simmons, R. / Atallah, G. / Ding, Y. / Tamez, V. / Zhang, Y. / Mathur, M. / Muller, K. / Bellamacina, C. / Lindvall, M.K. / Zang, R. / ...Authors: Burger, M.T. / Nishiguchi, G. / Han, W. / Lan, J. / Simmons, R. / Atallah, G. / Ding, Y. / Tamez, V. / Zhang, Y. / Mathur, M. / Muller, K. / Bellamacina, C. / Lindvall, M.K. / Zang, R. / Huh, K. / Feucht, P. / Zavorotinskaya, T. / Dai, Y. / Basham, S. / Chan, J. / Ginn, E. / Aycinena, A. / Holash, J. / Castillo, J. / Langowski, J.L. / Wang, Y. / Chen, M.Y. / Lambert, A. / Fritsch, C. / Kauffmann, A. / Pfister, E. / Vanasse, K.G. / Garcia, P.D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 75.1 KB | Display | ![]() |
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PDB format | ![]() | 57.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 37596.703 Da / Num. of mol.: 1 / Fragment: UNP residues 93-404 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: P11309, ![]() |
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#2: Chemical | ChemComp-5H7 / |
#3: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.01 Å3/Da / Density % sol: 59.07 % |
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Crystal grow![]() | Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: Crystallant: 0.6 to 1.0 mM Ammonium monophosphate (NH4)2HPO4, 200-350 mM sodium chloride, 0.1 M Citrate, pH 5.5, 1ul (10mg/ml) protein : 1ul crystallant |
-Data collection
Diffraction | Mean temperature: 160 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: May 13, 2009 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2→42.59 Å / Num. obs: 30274 / % possible obs: 100 % / Redundancy: 6.1 % / Biso Wilson estimate: 28.76 Å2 / Rmerge(I) obs: 0.194 / Net I/σ(I): 5.6 |
Reflection shell | Resolution: 2→2.11 Å / Redundancy: 6.2 % / Rmerge(I) obs: 0.436 / Mean I/σ(I) obs: 3.3 / % possible all: 100 |
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Processing
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Refinement | Resolution: 2→25.44 Å / Cor.coef. Fo:Fc: 0.9522 / Cor.coef. Fo:Fc free: 0.9344 / SU R Cruickshank DPI: 0.122 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.125 / SU Rfree Blow DPI: 0.118 / SU Rfree Cruickshank DPI: 0.116
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Displacement parameters | Biso mean: 32.66 Å2
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Refine analyze | Luzzati coordinate error obs: 0.198 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: 1 / Resolution: 2→25.44 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.07 Å / Total num. of bins used: 15
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