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- PDB-4cfu: Structure-based design of C8-substituted O6-cyclohexylmethoxyguan... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4cfu | ||||||
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Title | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | ||||||
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Function / homology | ![]() Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes / cyclin A2-CDK1 complex / cell cycle G1/S phase transition / cellular response to luteinizing hormone stimulus / mitotic cell cycle phase transition / Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1 / cellular response to leptin stimulus / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Carbain, B. / Paterson, D.J. / Anscombe, E. / Campbell, A. / Cano, C. / Echalier, A. / Endicott, J. / Golding, B.T. / Haggerty, K. / Hardcastle, I.R. ...Carbain, B. / Paterson, D.J. / Anscombe, E. / Campbell, A. / Cano, C. / Echalier, A. / Endicott, J. / Golding, B.T. / Haggerty, K. / Hardcastle, I.R. / Jewsbury, P. / Newell, D.R. / Noble, M.E.M. / Roche, C. / Wang, L.Z. / Griffin, R. | ||||||
![]() | ![]() Title: 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. Authors: Carbain, B. / Paterson, D.J. / Anscombe, E. / Campbell-Dexter, A. / Cano, C. / Echalier, A. / Endicott, J. / Golding, B.T. / Haggerty, K. / Hardcastle, I.R. / Jewsbury, P.J. / Newell, D.R. / ...Authors: Carbain, B. / Paterson, D.J. / Anscombe, E. / Campbell-Dexter, A. / Cano, C. / Echalier, A. / Endicott, J. / Golding, B.T. / Haggerty, K. / Hardcastle, I.R. / Jewsbury, P.J. / Newell, D.R. / Noble, M. / Roche, C. / Wang, L. / Griffin, R.J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 461.3 KB | Display | ![]() |
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PDB format | ![]() | 378.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1w8cC ![]() 4cfmC ![]() 4cfnC ![]() 4cfvC ![]() 4cfwC ![]() 4cfxC ![]() 1h1sS C: citing same article ( S: Starting model for refinement |
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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
-Protein , 3 types, 4 molecules ACBD
#1: Protein | ![]() Mass: 34451.883 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: PHOSPHORYLATED ON RESIDUE T160 / Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: P24941, ![]() #2: Protein | | Mass: 30002.631 Da / Num. of mol.: 1 / Fragment: CDK-ACTIVATING FRAGMENT, RESIDUES 172-432 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() #3: Protein | | Mass: 30089.666 Da / Num. of mol.: 1 / Fragment: CDK-ACTIVATING FRAGMENT, RESIDUES 172-432 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() |
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-Non-polymers , 3 types, 493 molecules ![](data/chem/img/2WC.gif)
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#4: Chemical | #5: Chemical | #6: Water | ChemComp-HOH / | ![]() |
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-Details
Sequence details | N-TERMINAL 3C PROTEASE SITE. SEQUENCE OF CHAINS B AND D UNCONFIRME |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.82 Å3/Da / Density % sol: 56.4 % / Description: NONE |
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Crystal grow![]() | Details: 50 MM AMMONIUM ACETATE, 10% PEG-3350, 15 MM NACL, 100 MM HEPES, PH = 7.4, 10% DMSO |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: RAYONIX SX-165mm / Detector: CCD |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.2→19.8 Å / Num. obs: 74525 / % possible obs: 99.6 % / Observed criterion σ(I): 0 / Redundancy: 3.24 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 11.9 |
Reflection shell | Resolution: 2.2→2.32 Å / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 3.6 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 1H1S Resolution: 2.2→19.82 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.934 / SU B: 10.845 / SU ML: 0.138 / Cross valid method: THROUGHOUT / ESU R: 0.219 / ESU R Free: 0.181 / Stereochemistry target values: MAXIMUM LIKELIHOOD / 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 / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 35.756 Å2
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Refinement step | Cycle: LAST / Resolution: 2.2→19.82 Å
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Refine LS restraints |
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