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- PDB-6m89: Crystal structure of the core catalytic domain of human inositol ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6m89 | ||||||
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Title | Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with quercetin | ||||||
![]() | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | ||||||
![]() | TRANSFERASE/TRANSFERASE Inhibitor / kinase / inositol / inositol polyphosphate / TRANSFERASE / quercetin / flavonoid / inhibitor / natural product / TRANSFERASE-TRANSFERASE Inhibitor complex | ||||||
Function / homology | ![]() Synthesis of IPs in the nucleus / inositol-tetrakisphosphate 5-kinase / inositol-1,3,4,6-tetrakisphosphate 5-kinase activity / inositol-1,2,3,4,6-pentakisphosphate 5-kinase activity / inositol-polyphosphate multikinase / inositol-1,4,5-trisphosphate 6-kinase activity / flavonoid binding / inositol-1,3,4,5-tetrakisphosphate 6-kinase activity / inositol tetrakisphosphate kinase activity / inositol-1,4,5,6-tetrakisphosphate 3-kinase activity ...Synthesis of IPs in the nucleus / inositol-tetrakisphosphate 5-kinase / inositol-1,3,4,6-tetrakisphosphate 5-kinase activity / inositol-1,2,3,4,6-pentakisphosphate 5-kinase activity / inositol-polyphosphate multikinase / inositol-1,4,5-trisphosphate 6-kinase activity / flavonoid binding / inositol-1,3,4,5-tetrakisphosphate 6-kinase activity / inositol tetrakisphosphate kinase activity / inositol-1,4,5,6-tetrakisphosphate 3-kinase activity / inositol trisphosphate metabolic process / inositol-1,4,5-trisphosphate 3-kinase activity / inositol phosphate metabolic process / inositol phosphate biosynthetic process / phosphatidylinositol metabolic process / 1-phosphatidylinositol-4,5-bisphosphate 3-kinase activity / phosphatidylinositol-4,5-bisphosphate 3-kinase / necroptotic process / phosphorylation / nucleoplasm / ATP binding / nucleus / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Wang, H. / Shears, S.B. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis. Authors: Gu, C. / Stashko, M.A. / Puhl-Rubio, A.C. / Chakraborty, M. / Chakraborty, A. / Frye, S.V. / Pearce, K.H. / Wang, X. / Shears, S.B. / Wang, H. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 119.2 KB | Display | ![]() |
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PDB format | ![]() | 90.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 706.9 KB | Display | ![]() |
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Full document | ![]() | 707.2 KB | Display | |
Data in XML | ![]() | 12 KB | Display | |
Data in CIF | ![]() | 16.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6m88C ![]() 6m8aC ![]() 6m8bC ![]() 6m8cC ![]() 6m8dC ![]() 6m8eC ![]() 5w2gS 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: 29827.912 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q8NFU5, inositol-polyphosphate multikinase |
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#2: Chemical | ChemComp-QUE / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.18 Å3/Da / Density % sol: 43.59 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM MES Imidanzol buffer , pH 6.0, 50 mM beta-mercaptoethanol at 298K. To obtain complex structure, the apo crystal was further soaked under 35% (w/v) PEG ...Details: 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM MES Imidanzol buffer , pH 6.0, 50 mM beta-mercaptoethanol at 298K. To obtain complex structure, the apo crystal was further soaked under 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM HEPES, pH 7.5 at 298K in the presence of 2 mM quercetin for 3 days. |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: RAYONIX MX300-HS / Detector: CCD / Date: Apr 12, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.85→50 Å / Num. obs: 22745 / % possible obs: 99.9 % / Redundancy: 16.2 % / Biso Wilson estimate: 17.57 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.096 / Rpim(I) all: 0.025 / Rrim(I) all: 0.099 / Χ2: 1.211 / Net I/σ(I): 30.7 |
Reflection shell | Resolution: 1.85→1.88 Å / Redundancy: 16.6 % / Rmerge(I) obs: 0.827 / Mean I/σ(I) obs: 3.77 / Num. unique obs: 1103 / CC1/2: 0.888 / Rpim(I) all: 0.207 / Rrim(I) all: 0.853 / Χ2: 0.795 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5W2G Resolution: 1.85→40 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.915 / SU B: 6.898 / SU ML: 0.094 / Cross valid method: THROUGHOUT / ESU R: 0.291 / ESU R Free: 0.138 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 24.991 Å2
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Refinement step | Cycle: 1 / Resolution: 1.85→40 Å
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Refine LS restraints |
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