+Open data
-Basic information
Entry | Database: PDB / ID: 3gwu | ||||||
---|---|---|---|---|---|---|---|
Title | Leucine transporter LeuT in complex with sertraline | ||||||
Components | Transporter | ||||||
Keywords | TRANSPORT PROTEIN / NEUROTRANSMITTER / TRANSMEMBRANE TRANSPORT / INTEGRAL MEMBRANE PROTEIN / ANTIDEPRESSANT / NSS / Symport / Transmembrane / Transport | ||||||
Function / homology | Sodium:neurotransmitter symporter / Sodium:neurotransmitter symporter superfamily / Sodium:neurotransmitter symporter family / Sodium:neurotransmitter symporter family profile. / sodium ion transmembrane transport / plasma membrane / LEUCINE / Chem-SRE / Na(+):neurotransmitter symporter (Snf family) Function and homology information | ||||||
Biological species | Aquifex aeolicus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.14 Å | ||||||
Authors | Zhou, Z. / Zhen, J. / Karpowich, N.K. / Law, C.J. / Reith, M.E.A. / Wang, D.N. | ||||||
Citation | Journal: Nat.Struct.Mol.Biol. / Year: 2009 Title: Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures. Authors: Zhou, Z. / Zhen, J. / Karpowich, N.K. / Law, C.J. / Reith, M.E. / Wang, D.N. | ||||||
History |
|
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 3gwu.cif.gz | 113.5 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb3gwu.ent.gz | 86.8 KB | Display | PDB format |
PDBx/mmJSON format | 3gwu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 3gwu_validation.pdf.gz | 746.9 KB | Display | wwPDB validaton report |
---|---|---|---|---|
Full document | 3gwu_full_validation.pdf.gz | 751 KB | Display | |
Data in XML | 3gwu_validation.xml.gz | 19.5 KB | Display | |
Data in CIF | 3gwu_validation.cif.gz | 27.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/gw/3gwu ftp://data.pdbj.org/pub/pdb/validation_reports/gw/3gwu | HTTPS FTP |
-Related structure data
Related structure data | 3gwvC 3gwwC 2a65S C: citing same article (ref.) S: Starting model for refinement |
---|---|
Similar structure data |
-Links
-Assembly
Deposited unit |
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
2 |
| ||||||||
Unit cell |
|
-Components
#1: Protein | Mass: 57610.836 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aquifex aeolicus (bacteria) / Strain: VF5 / Gene: aq_2077, LeuT, snf / Plasmid: pBAD / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)PLYSS / References: UniProt: O67854 | ||||
---|---|---|---|---|---|
#2: Chemical | ChemComp-LEU / | ||||
#3: Chemical | #4: Chemical | ChemComp-SRE / ( | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
---|
-Sample preparation
Crystal | Density Matthews: 2.69 Å3/Da / Density % sol: 54.34 % |
---|---|
Crystal grow | Temperature: 293 K / Method: vapor diffusion / pH: 7 Details: PEG550 MME, NACL, pH 7, vapor diffusion, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction source | Source: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 1.0809 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jan 1, 2008 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1.0809 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 2.14→47.54 Å / Num. obs: 31136 / % possible obs: 91.2 % / Redundancy: 3.4 % / Rmerge(I) obs: 0.079 / Χ2: 1.644 / Net I/σ(I): 20.729 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell |
|
-Processing
Software |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2A65 Resolution: 2.14→47.54 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.927 / Occupancy max: 1 / Occupancy min: 1 / SU B: 4.386 / SU ML: 0.12 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.261 / ESU R Free: 0.192 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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: 72.25 Å2 / Biso mean: 33.752 Å2 / Biso min: 19.38 Å2
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.14→47.54 Å
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | Resolution: 2.14→2.196 Å / Total num. of bins used: 20
|