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- PDB-7jnt: CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN C... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7jnt | ||||||
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Title | CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A POTENT AND SELECTIVE DUAL ROCK INHIBITOR | ||||||
![]() | Rho-associated protein kinase 2 | ||||||
![]() | TRANSFERASE / ROCK 2 / KINASE / TRANSFERASE-TRANSFERASE INHIBIT COMPLEX / TRANSFERASE-TRANSFERASE INHIBITOR complex | ||||||
Function / homology | ![]() cellular response to acetylcholine / positive regulation of centrosome duplication / positive regulation of connective tissue growth factor production / 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 centrosome duplication / positive regulation of connective tissue growth factor production / 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 / regulation of nervous system process / regulation of cell junction assembly / negative regulation of bicellular tight junction assembly / modulation by host of viral process / regulation of cellular response to hypoxia / positive regulation of protein localization to early endosome / embryonic morphogenesis / negative regulation of nitric oxide biosynthetic process / negative regulation of biomineral tissue development / cellular response to testosterone stimulus / regulation of establishment of endothelial barrier / RHO GTPases Activate ROCKs / regulation of stress fiber assembly / regulation of cell motility / actomyosin structure organization / Sema4D induced cell migration and growth-cone collapse / response to angiotensin / aortic valve morphogenesis / regulation of establishment of cell polarity / RHOBTB1 GTPase cycle / cortical actin cytoskeleton organization / regulation of focal adhesion assembly / positive regulation of amyloid-beta formation / RHOB GTPase cycle / tau-protein kinase activity / EPHA-mediated growth cone collapse / mRNA destabilization / positive regulation of cardiac muscle hypertrophy / RHOC GTPase cycle / centrosome duplication / RHOH GTPase cycle / Rho protein signal transduction / mitotic cytokinesis / endopeptidase activator activity / smooth muscle contraction / RHOA GTPase cycle / epithelial to mesenchymal transition / canonical NF-kappaB signal transduction / regulation of cell adhesion / positive regulation of stress fiber assembly / EPHB-mediated forward signaling / positive regulation of endothelial cell migration / blood vessel diameter maintenance / negative regulation of angiogenesis / protein localization to plasma membrane / response to ischemia / regulation of actin cytoskeleton organization / tau protein binding / regulation of circadian rhythm / small GTPase binding / VEGFA-VEGFR2 Pathway / cytoplasmic ribonucleoprotein granule / G alpha (12/13) signalling events / rhythmic process / actin cytoskeleton organization / protease binding / Potential therapeutics for SARS / positive regulation of MAPK cascade / cytoskeleton / non-specific serine/threonine protein kinase / positive regulation of cell migration / positive regulation of protein phosphorylation / protein phosphorylation / negative regulation of gene expression / protein serine kinase activity / protein serine/threonine kinase activity / centrosome / positive regulation of gene expression / structural molecule activity / RNA binding / ATP binding / nucleus / metal ion binding / plasma membrane / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Muckelbauer, J.K. | ||||||
![]() | ![]() Title: Identification of 5H-chromeno[3,4-c]pyridine and 6H-isochromeno[3,4-c]pyridine derivatives as potent and selective dual ROCK inhibitors. Authors: Hu, Z. / Wang, C. / Sitkoff, D. / Cheadle, N.L. / Xu, S. / Muckelbauer, J.K. / Adam, L.P. / Wexler, R.R. / Quan, M.L. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 595.1 KB | Display | ![]() |
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PDB format | ![]() | 489.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 3.8 MB | Display | ![]() |
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Full document | ![]() | 3.8 MB | Display | |
Data in XML | ![]() | 100.9 KB | Display | |
Data in CIF | ![]() | 138 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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4 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 45700.914 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() References: UniProt: O75116, non-specific serine/threonine protein kinase #2: Chemical | ChemComp-VFA / #3: Chemical | ChemComp-MES / #4: Chemical | #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.49 Å3/Da / Density % sol: 50.6 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: NULL |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 1, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.21→98.7 Å / Num. obs: 105798 / % possible obs: 60.1 % / Observed criterion σ(I): 0 / Redundancy: 2.2 % / Biso Wilson estimate: 61.57 Å2 / Rmerge(I) obs: 0.037 / Net I/σ(I): 11.3 |
Reflection shell | Resolution: 2.21→2.46 Å / Redundancy: 2.4 % / Rmerge(I) obs: 0.546 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 5290 / % possible all: 11.2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: NULL Resolution: 2.214→98.44 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.915 / SU R Cruickshank DPI: 0.953 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.713 / SU Rfree Blow DPI: 0.299 / SU Rfree Cruickshank DPI: 0.312
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Displacement parameters | Biso mean: 56.75 Å2
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Refine analyze | Luzzati coordinate error obs: 0.37 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.214→98.44 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.214→2.38 Å
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