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- PDB-3zm6: CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE I... -
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Basic information
Entry | Database: PDB / ID: 3zm6 | ||||||
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Title | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | ||||||
![]() | UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | ||||||
![]() | LIGASE / PEPTIDOGLYCAN SYNTHESIS / ADP-FORMING ENZYME / CELL WALL / CELL SHAPE / CELL CYCLE / CELL DIVISON / NUCLEOTIDE-BINDING / ATP-BINDING | ||||||
Function / homology | ![]() UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanine ligase activity / UDP-N-acetylmuramoyl-tripeptide-D-alanyl-D-alanine ligase / UDP-N-acetylmuramoyl-tripeptide-D-alanyl-D-alanine ligase activity / peptidoglycan biosynthetic process / cell wall organization / regulation of cell shape / cell division / ATP binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Hrast, M. / Turk, S. / Sosic, I. / Knez, D. / Randall, C.P. / Barreteau, H. / Contreras-Martel, C. / Dessen, A. / ONeill, A.J. / Mengin-Lecreulx, D. ...Hrast, M. / Turk, S. / Sosic, I. / Knez, D. / Randall, C.P. / Barreteau, H. / Contreras-Martel, C. / Dessen, A. / ONeill, A.J. / Mengin-Lecreulx, D. / Blanot, D. / Gobec, S. | ||||||
![]() | ![]() Title: Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf. Authors: Hrast, M. / Turk, S. / Sosic, I. / Knez, D. / Randall, C.P. / Barreteau, H. / Contreras-Martel, C. / Dessen, A. / O'Neill, A.J. / Mengin-Lecreulx, D. / Blanot, D. / Gobec, S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 199.9 KB | Display | ![]() |
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PDB format | ![]() | 161.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3zm5C ![]() 2am1S 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: 51630.406 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q8DNV6, UDP-N-acetylmuramoyl-tripeptide-D-alanyl-D-alanine ligase |
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#2: Chemical | ChemComp-2GN / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.09 Å3/Da / Density % sol: 60.2 % / Description: NONE |
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Crystal grow | pH: 7.4 Details: 0.1 M TRIS SODIUM CITRATE PH 5.6, 0.2 M K/NA-TARTRATE AND 2.2 M (NH4)2SO4 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Oct 5, 2012 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.978 Å / Relative weight: 1 |
Reflection | Resolution: 1.84→47.99 Å / Num. obs: 52244 / % possible obs: 93.3 % / Observed criterion σ(I): 3 / Redundancy: 5.5 % / Biso Wilson estimate: 32.28 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 37.6 |
Reflection shell | Resolution: 1.84→1.95 Å / Redundancy: 5.4 % / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 3.5 / % possible all: 83.1 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2AM1 Resolution: 1.84→47.99 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.929 / SU B: 8.302 / SU ML: 0.125 / Cross valid method: THROUGHOUT / ESU R: 0.155 / ESU R Free: 0.144 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
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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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 37.491 Å2
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Refinement step | Cycle: LAST / Resolution: 1.84→47.99 Å
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Refine LS restraints |
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