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Yorodumi- PDB-7c6k: Crystal structure of beta-glycosides-binding protein (W177X) of A... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7c6k | ||||||
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Title | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to cellotriose (Form I) | ||||||
Components | Sugar ABC transporter, periplasmic sugar-binding protein | ||||||
Keywords | SUGAR BINDING PROTEIN / Conformational dynamics / substrate-binding protein / Induced-fit mechanism / Two-step ligand binding / Venus Fly-trap mechanism | ||||||
Function / homology | Bacterial extracellular solute-binding protein / Bacterial extracellular solute-binding protein / beta-cellotriose / PYROPHOSPHATE 2- / Sugar ABC transporter, periplasmic sugar-binding protein Function and homology information | ||||||
Biological species | Thermus thermophilus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.77 Å | ||||||
Authors | Kanaujia, S.P. / Chandravanshi, M. / Samanta, R. | ||||||
Funding support | India, 1items
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Citation | Journal: J.Mol.Biol. / Year: 2020 Title: Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers. Authors: Chandravanshi, M. / Samanta, R. / Kanaujia, S.P. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7c6k.cif.gz | 180.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7c6k.ent.gz | 139.2 KB | Display | PDB format |
PDBx/mmJSON format | 7c6k.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/c6/7c6k ftp://data.pdbj.org/pub/pdb/validation_reports/c6/7c6k | HTTPS FTP |
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-Related structure data
Related structure data | 7c63SC 7c64C 7c66C 7c67C 7c68C 7c69C 7c6fC 7c6gC 7c6hC 7c6iC 7c6jC 7c6lC 7c6mC 7c6nC 7c6rC 7c6tC 7c6vC 7c6wC 7c6xC 7c6yC 7c6zC 7c70C 7c71C S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Protein / Sugars , 2 types, 2 molecules A
#1: Protein | Mass: 45906.211 Da / Num. of mol.: 1 / Mutation: K174R, N175T, S176P, W177del, D178R, V179T Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria) Strain: HB8 / ATCC 27634 / DSM 579 / Gene: TTHB082 / Plasmid: pET22b / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q53W80 |
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#2: Polysaccharide | beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose / beta-cellotriose |
-Non-polymers , 5 types, 384 molecules
#3: Chemical | #4: Chemical | ChemComp-SO4 / | #5: Chemical | ChemComp-EDO / | #6: Chemical | ChemComp-POP / | #7: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.21 Å3/Da / Density % sol: 40.39 % / Description: Orthorhombic |
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Crystal grow | Temperature: 293 K / Method: microbatch / Details: 0.2 M Ammonium sulphate, 40% PEG 8000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å | ||||||||||||||||||||||||||||||
Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Jul 10, 2019 / Details: VariMax HF | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.77→58.58 Å / Num. obs: 39933 / % possible obs: 99.4 % / Redundancy: 8.9 % / CC1/2: 0.999 / Rmerge(I) obs: 0.064 / Rpim(I) all: 0.022 / Rrim(I) all: 0.068 / Net I/σ(I): 21.2 / Num. measured all: 355851 / Scaling rejects: 331 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: molecular replacement | ||||||
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Phasing MR | Model details: Phaser MODE: MR_AUTO
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 7C63 Resolution: 1.77→54.94 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.937 / SU B: 3.636 / SU ML: 0.063 / SU R Cruickshank DPI: 0.122 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.025 / ESU R Free: 0.026 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED 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 max: 79.35 Å2 / Biso mean: 23.745 Å2 / Biso min: 10.74 Å2
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Refinement step | Cycle: final / Resolution: 1.77→54.94 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.773→1.819 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Origin x: 22.2479 Å / Origin y: 1.1954 Å / Origin z: 15.434 Å
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