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Open data
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Basic information
Entry | Database: PDB / ID: 4l6q | ||||||
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Title | ROCK2 in complex with benzoxaborole | ||||||
![]() | Rho-associated protein kinase 2 | ||||||
![]() | Transferase/Transferase Inhibitor / Transferase-Transferase Inhibitor complex | ||||||
Function / homology | ![]() cellular response to acetylcholine / positive regulation of connective tissue growth factor production / positive regulation of centrosome duplication / positive regulation of amyloid precursor protein catabolic process / regulation of angiotensin-activated signaling pathway / Rho-dependent protein serine/threonine kinase activity / negative regulation of protein localization to lysosome / positive regulation of connective tissue replacement / regulation of keratinocyte differentiation / positive regulation of fibroblast growth factor production ...cellular response to acetylcholine / positive regulation of connective tissue growth factor production / positive regulation of centrosome duplication / positive regulation of amyloid precursor protein catabolic process / regulation of angiotensin-activated signaling pathway / Rho-dependent protein serine/threonine kinase activity / negative regulation of protein localization to lysosome / positive regulation of connective tissue replacement / regulation of keratinocyte differentiation / positive regulation of fibroblast growth factor production / response to transforming growth factor beta / negative regulation of myosin-light-chain-phosphatase activity / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Rock, F. / Jarnagin, K. | ||||||
![]() | ![]() Title: Linking phenotype to kinase: identification of a novel benzoxaborole hinge-binding motif for kinase inhibition and development of high-potency rho kinase inhibitors. Authors: Akama, T. / Dong, C. / Virtucio, C. / Sullivan, D. / Zhou, Y. / Zhang, Y.K. / Rock, F. / Freund, Y. / Liu, L. / Bu, W. / Wu, A. / Fan, X.Q. / Jarnagin, K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 313.9 KB | Display | ![]() |
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PDB format | ![]() | 257.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 45900.125 Da / Num. of mol.: 2 / Fragment: UNP residues 19-417 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: O75116, ![]() #2: Chemical | #3: Water | ChemComp-HOH / | ![]() |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 4.15 Å3/Da / Density % sol: 70.37 % |
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Crystal grow![]() | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 1.2 M sodium citrate and 2 mM DTT, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: PSI PILATUS 6M / Detector: PIXEL / Date: Jul 24, 2009 |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.79→89.09 Å / Num. all: 37670 / Num. obs: 36050 / % possible obs: 95.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.5 % / Rmerge(I) obs: 0.065 / Net I/σ(I): 6.5 |
Reflection shell | Resolution: 2.79→2.98 Å / Redundancy: 2.4 % / Rmerge(I) obs: 1.134 / Mean I/σ(I) obs: 0.7 / % possible all: 96.2 |
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Processing
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Refinement | Method to determine structure![]() ![]()
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 87.052 Å2
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Refinement step | Cycle: LAST / Resolution: 2.79→49.5 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.79→2.862 Å / Total num. of bins used: 20
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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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