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- PDB-6gin: Crystal structure of the ACVR1 (ALK2) kinase in complex with an Q... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6gin | ||||||
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Title | Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. | ||||||
![]() | Activin receptor type-1 | ||||||
![]() | SIGNALING PROTEIN / Kinase / BMP / inhibitor / signalling | ||||||
Function / homology | ![]() endocardial cushion cell fate commitment / mitral valve morphogenesis / endocardial cushion fusion / BMP receptor complex / atrial septum primum morphogenesis / BMP receptor activity / cardiac muscle cell fate commitment / acute inflammatory response / activin receptor activity, type I / positive regulation of cardiac epithelial to mesenchymal transition ...endocardial cushion cell fate commitment / mitral valve morphogenesis / endocardial cushion fusion / BMP receptor complex / atrial septum primum morphogenesis / BMP receptor activity / cardiac muscle cell fate commitment / acute inflammatory response / activin receptor activity, type I / positive regulation of cardiac epithelial to mesenchymal transition / positive regulation of determination of dorsal identity / transforming growth factor beta receptor activity, type I / activin receptor complex / endocardial cushion formation / smooth muscle cell differentiation / receptor protein serine/threonine kinase / transmembrane receptor protein serine/threonine kinase activity / pharyngeal system development / activin binding / cellular response to BMP stimulus / activin receptor signaling pathway / negative regulation of activin receptor signaling pathway / transforming growth factor beta binding / embryonic heart tube morphogenesis / gastrulation with mouth forming second / dorsal/ventral pattern formation / determination of left/right symmetry / neural crest cell migration / atrioventricular valve morphogenesis / branching involved in blood vessel morphogenesis / negative regulation of G1/S transition of mitotic cell cycle / ventricular septum morphogenesis / SMAD binding / germ cell development / peptide hormone binding / positive regulation of SMAD protein signal transduction / mesoderm formation / regulation of ossification / positive regulation of bone mineralization / BMP signaling pathway / positive regulation of osteoblast differentiation / negative regulation of signal transduction / transforming growth factor beta receptor signaling pathway / protein tyrosine kinase binding / negative regulation of extrinsic apoptotic signaling pathway / cellular response to growth factor stimulus / positive regulation of peptidyl-tyrosine phosphorylation / apical part of cell / heart development / in utero embryonic development / protein kinase activity / positive regulation of cell migration / cadherin binding / phosphorylation / protein serine/threonine kinase activity / positive regulation of DNA-templated transcription / protein homodimerization activity / positive regulation of transcription by RNA polymerase II / ATP binding / metal ion binding / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Williams, E. / Hudson, L. / Bezerra, G.A. / Kopec, J. / Mahajan, P. / Kupinska, K. / Hoelder, S. / Burgess-Brown, N. / von Delft, F. / Arrowsmith, C.H. ...Williams, E. / Hudson, L. / Bezerra, G.A. / Kopec, J. / Mahajan, P. / Kupinska, K. / Hoelder, S. / Burgess-Brown, N. / von Delft, F. / Arrowsmith, C.H. / Edwards, A.M. / Bountra, C. / Bullock, A.N. | ||||||
![]() | ![]() Title: Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept. Authors: Hudson, L. / Mui, J. / Vazquez, S. / Carvalho, D.M. / Williams, E. / Jones, C. / Bullock, A.N. / Hoelder, S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 257.8 KB | Display | ![]() |
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PDB format | ![]() | 206.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 915.9 KB | Display | ![]() |
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Full document | ![]() | 925.7 KB | Display | |
Data in XML | ![]() | 28.5 KB | Display | |
Data in CIF | ![]() | 40.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6gi6C ![]() 6gipC ![]() 3h9rS S: Starting model for refinement C: citing same article ( |
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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: 34537.633 Da / Num. of mol.: 2 / Mutation: Q207D Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q04771, receptor protein serine/threonine kinase #2: Chemical | #3: Chemical | ChemComp-SO4 / #4: Chemical | ChemComp-EDO / #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.4 Å3/Da / Density % sol: 48.82 % / Description: P2 21 21 |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 1.6M ammonium sulfate,12% glycerol, 0.1M tris pH 8.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 4, 2016 / Details: Compound Refractive Lenses |
Radiation | Monochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97949 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→86.39 Å / Num. obs: 36830 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 4.6 % / CC1/2: 0.993 / Rmerge(I) obs: 0.114 / Rpim(I) all: 0.078 / Rrim(I) all: 0.13 / Net I/σ(I): 8.8 |
Reflection shell | Resolution: 2.2→2.27 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.522 / Mean I/σ(I) obs: 2.9 / Num. unique obs: 3166 / CC1/2: 0.443 / Rpim(I) all: 0.294 / Rrim(I) all: 0.602 / % possible all: 99.9 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3H9R Resolution: 2.2→73.416 Å / Cross valid method: FREE R-VALUE / σ(F): 2 / Details: Use of TLS factors in refinement
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Refinement step | Cycle: LAST / Resolution: 2.2→73.416 Å
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