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Yorodumi- PDB-6kgt: Crystal structure of Penicillin binding protein 3 (PBP3) from Myc... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6kgt | ||||||||||||
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Title | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with faropenem | ||||||||||||
Components | Penicillin-binding protein PbpB | ||||||||||||
Keywords | TRANSFERASE / Penicillin-binding protein / Native form / Mycobacterium tuberculosis / faropenem | ||||||||||||
Function / homology | Function and homology information penicillin binding / peptidoglycan biosynthetic process / cell wall organization / regulation of cell shape / plasma membrane Similarity search - Function | ||||||||||||
Biological species | Mycobacterium tuberculosis (bacteria) | ||||||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.308 Å | ||||||||||||
Authors | Lu, Z.K. / Zhang, A.L. / Liu, X. / Guddat, L. / Yang, H.T. / Rao, Z.H. | ||||||||||||
Funding support | China, 3items
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Citation | Journal: Mol.Pharmacol. / Year: 2020 Title: Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Authors: Lu, Z. / Wang, H. / Zhang, A. / Liu, X. / Zhou, W. / Yang, C. / Guddat, L. / Yang, H. / Schofield, C.J. / Rao, Z. | ||||||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6kgt.cif.gz | 101.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6kgt.ent.gz | 77.4 KB | Display | PDB format |
PDBx/mmJSON format | 6kgt.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/kg/6kgt ftp://data.pdbj.org/pub/pdb/validation_reports/kg/6kgt | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 59801.012 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria) Strain: ATCC 25618 / H37Rv / Gene: pbpB, ftsI, pbp3, Rv2163c / Plasmid: pGEX-6p-1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: L0T911 | ||||
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#2: Chemical | ChemComp-SFR / ( | ||||
#3: Chemical | #4: Water | ChemComp-HOH / | Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.91 Å3/Da / Density % sol: 57.77 % |
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Crystal grow | Temperature: 293 K / Method: evaporation / pH: 7.4 / Details: PEG 3350, CoCl2, MgCl2, HEPES |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.9776 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 13, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9776 Å / Relative weight: 1 |
Reflection | Resolution: 2.308→42.429 Å / Num. obs: 30173 / % possible obs: 99 % / Redundancy: 6.8 % / Net I/σ(I): 22.97 |
Reflection shell | Resolution: 2.31→2.39 Å / Num. unique obs: 2984 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.308→42.429 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 25.48
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 110.55 Å2 / Biso mean: 53.0553 Å2 / Biso min: 30.69 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.308→42.429 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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