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- PDB-4a31: CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4a31 | ||||||
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Title | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND | ||||||
![]() | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE![]() | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Robinson, D.A. / Brand, S. / Cleghorn, L.A.T. / McElroy, S.P. / Smith, V.C. / Hallyburton, I. / Harrison, J.R. / Norcross, N.R. / Norval, S. / Spinks, D. ...Robinson, D.A. / Brand, S. / Cleghorn, L.A.T. / McElroy, S.P. / Smith, V.C. / Hallyburton, I. / Harrison, J.R. / Norcross, N.R. / Norval, S. / Spinks, D. / Stojanovski, L. / Torrie, L.S. / Frearson, J.A. / Brenk, R. / Fairlamb, A.H. / Ferguson, M.A.J. / Read, K.D. / Wyatt, P.G. / Gilbert, I.H. | ||||||
![]() | ![]() Title: Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors. Authors: Brand, S. / Cleghorn, L.A. / McElroy, S.P. / Robinson, D.A. / Smith, V.C. / Hallyburton, I. / Harrison, J.R. / Norcross, N.R. / Spinks, D. / Bayliss, T. / Norval, S. / Stojanovski, L. / ...Authors: Brand, S. / Cleghorn, L.A. / McElroy, S.P. / Robinson, D.A. / Smith, V.C. / Hallyburton, I. / Harrison, J.R. / Norcross, N.R. / Spinks, D. / Bayliss, T. / Norval, S. / Stojanovski, L. / Torrie, L.S. / Frearson, J.A. / Brenk, R. / Fairlamb, A.H. / Ferguson, M.A. / Read, K.D. / Wyatt, P.G. / Gilbert, I.H. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 110 KB | Display | ![]() |
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PDB format | ![]() | 80.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4a2zC ![]() 4a30C ![]() 4a32C ![]() 4a33C ![]() 3h5zS 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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Unit cell |
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Components
#1: Protein | ![]() Mass: 50513.254 Da / Num. of mol.: 1 / Fragment: RESIDUES 4-421 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q4Q5S8, ![]() |
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#2: Chemical | ChemComp-GOL / ![]() |
#3: Chemical | ChemComp-2CB / |
#4: Chemical | ChemComp-MYA / |
#5: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.27 Å3/Da / Density % sol: 45.9 % / Description: NONE |
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Crystal grow![]() | pH: 5.5 / Details: 25.9% PEG1500, 0.2 M NACL, 0.1 M CACODYLATE PH 5.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Jun 17, 2010 |
Radiation | Monochromator: SI / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.1→20 Å / Num. obs: 22941 / % possible obs: 95.2 % / Observed criterion σ(I): 0 / Redundancy: 3.2 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 13.5 |
Reflection shell | Resolution: 2.1→2.17 Å / Redundancy: 2.4 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 2.3 / % possible all: 78.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 3H5Z Resolution: 2.09→49.08 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.914 / SU B: 4.801 / SU ML: 0.13 / Cross valid method: THROUGHOUT / ESU R: 0.257 / ESU R Free: 0.205 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY.
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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: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 20.43 Å2
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Refinement step | Cycle: LAST / Resolution: 2.09→49.08 Å
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Refine LS restraints |
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