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- PDB-8piy: NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with (2E)-3... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8piy | ||||||
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Title | NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with (2E)-3-(1H-indol-2-yl)prop-2-enoic acid | ||||||
![]() | RASK GTPase (Fragment) | ||||||
![]() | ONCOPROTEIN / Complex / Fragment | ||||||
Function / homology | ![]() small monomeric GTPase / GDP binding / Ras protein signal transduction / GTPase activity / GTP binding / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
![]() | Buetikofer, M. / Orts, J. | ||||||
Funding support | ![]()
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![]() | ![]() Title: NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 5-(1H-indol-2-l)piperazin-2-one Authors: Buetikofer, M. / Orts, J. | ||||||
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 236.9 KB | Display | ![]() |
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PDB format | ![]() | 177.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Summary document | ![]() | 476.3 KB | Display | ![]() |
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Full document | ![]() | 494.4 KB | Display | |
Data in XML | ![]() | 16.4 KB | Display | |
Data in CIF | ![]() | 20.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8pi0C C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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Links
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Assembly
Deposited unit | ![]()
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NMR ensembles |
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Components
#1: Protein | Mass: 19297.773 Da / Num. of mol.: 1 / Mutation: G12V Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-Z5I / (~{ Mass: 187.195 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H9NO2 / Feature type: SUBJECT OF INVESTIGATION |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||
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NMR experiment |
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Sample preparation
Details | Type: solution Contents: 5 mM (2E)-3-(1H-indol-2-yl)prop-2-enoic acid, 1 mM [U-98% 13C; U-98% 15N] KRAS G12V (GMPPNP bound), 100% D2O Label: 15N_sample, 13C_sample / Solvent system: 100% D2O | ||||||||||||
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Sample |
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Sample conditions | Details: 25 mM Tris, 100 mM NaCl, 5 mM MgCl2, 5 mM BME (deut.) Ionic strength: 130 Not defined / Label: conditions_1 / pH: 7.4 pD / Pressure: 1 atm / Temperature: 298 K |
-NMR measurement
NMR spectrometer | Type: Bruker AVANCE III HD / Manufacturer: Bruker / Model: AVANCE III HD / Field strength: 600 MHz |
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Processing
NMR software |
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Refinement | Method: simulated annealing / Software ordinal: 1 | |||||||||||||||
NMR representative | Selection criteria: lowest energy | |||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 10 / Conformers submitted total number: 4 |