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Open data
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Basic information
Entry | Database: PDB / ID: 5n9p | |||||||||
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Title | ENAH EVH1 in complex with Ac-[2-Cl-F]-PP-[ProM-1]-NH2 | |||||||||
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![]() | PROTEIN BINDING / proline-rich motif / Ena/VASP inhibitor / actin / protein-protein interaction | |||||||||
Function / homology | ![]() actin polymerization-dependent cell motility / WW domain binding / profilin binding / Signaling by ROBO receptors / actin polymerization or depolymerization / Generation of second messenger molecules / filopodium / axon guidance / SH3 domain binding / cell junction ...actin polymerization-dependent cell motility / WW domain binding / profilin binding / Signaling by ROBO receptors / actin polymerization or depolymerization / Generation of second messenger molecules / filopodium / axon guidance / SH3 domain binding / cell junction / lamellipodium / actin binding / cytoskeleton / focal adhesion / synapse / plasma membrane / cytosol Similarity search - Function | |||||||||
Biological species | ![]() synthetic construct (others) | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Barone, M. / Roske, Y. | |||||||||
![]() | ![]() Title: Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells. Authors: Barone, M. / Muller, M. / Chiha, S. / Ren, J. / Albat, D. / Soicke, A. / Dohmen, S. / Klein, M. / Bruns, J. / van Dinther, M. / Opitz, R. / Lindemann, P. / Beerbaum, M. / Motzny, K. / Roske, ...Authors: Barone, M. / Muller, M. / Chiha, S. / Ren, J. / Albat, D. / Soicke, A. / Dohmen, S. / Klein, M. / Bruns, J. / van Dinther, M. / Opitz, R. / Lindemann, P. / Beerbaum, M. / Motzny, K. / Roske, Y. / Schmieder, P. / Volkmer, R. / Nazare, M. / Heinemann, U. / Oschkinat, H. / Ten Dijke, P. / Schmalz, H.G. / Kuhne, R. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 148.9 KB | Display | ![]() |
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PDB format | ![]() | 121.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5n91C ![]() 5n9cSC ![]() 5najC ![]() 5nbfC ![]() 5nbxC ![]() 5nc2C ![]() 5nc7C ![]() 5ncfC ![]() 5ncgC ![]() 5ncpC ![]() 5nd0C ![]() 5nduC ![]() 5negC ![]() 6rcfC ![]() 6rcjC ![]() 6rd2C ![]() 6xvtC ![]() 6xxrC ![]() 7a5mC ![]() 7akiC 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: 12628.273 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: Only the backbone of S2B was modelled as side chain was not visible Source: (gene. exp.) ![]() ![]() ![]() #2: Protein/peptide | Mass: 636.161 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) #3: Chemical | ChemComp-CL / | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.58 Å3/Da / Density % sol: 52.3 % |
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Crystal grow | Temperature: 298.15 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 1.6M ammonium sulfate, 500mM lithium chloride / Temp details: Plate hotel |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 23, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.918409 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→41 Å / Num. obs: 25337 / % possible obs: 99.4 % / Redundancy: 5.4 % / CC1/2: 0.999 / Net I/σ(I): 14.6 |
Reflection shell | Resolution: 1.8→1.91 Å / Redundancy: 5.6 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4010 / CC1/2: 0.581 / % possible all: 99.7 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5N9C Resolution: 1.8→40.124 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.66 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.8→40.124 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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