+Open data
-Basic information
Entry | Database: PDB / ID: 1u68 | |||||||||
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Title | DHNA 7,8 DIHYDRONEOPTERIN COMPLEX | |||||||||
Components | Dihydroneopterin aldolase | |||||||||
Keywords | LYASE / DHNA / 7 / 8 DIHYDRONEOPTERIN | |||||||||
Function / homology | Function and homology information 7,8-dihydroneopterin epimerase / dihydroneopterin aldolase / dihydroneopterin aldolase activity / folic acid biosynthetic process / tetrahydrofolate biosynthetic process / isomerase activity Similarity search - Function | |||||||||
Biological species | Staphylococcus aureus (bacteria) | |||||||||
Method | X-RAY DIFFRACTION / FOURIER SYNTHESIS / Resolution: 2.4 Å | |||||||||
Authors | Sanders, W.J. / Nienaber, V.L. / Lerner, C.G. / McCall, J.O. / Merrick, S.M. / Swanson, S.J. / Harlan, J.E. / Stoll, V.S. / Stamper, G.F. / Betz, S.F. ...Sanders, W.J. / Nienaber, V.L. / Lerner, C.G. / McCall, J.O. / Merrick, S.M. / Swanson, S.J. / Harlan, J.E. / Stoll, V.S. / Stamper, G.F. / Betz, S.F. / Condroski, K.R. / Meadows, R.P. / Severin, J.M. / Walter, K.A. / Magdalinos, P. / Jakob, C.G. / Wagner, R. / Beutel, B.A. | |||||||||
Citation | Journal: J.MED.CHEM. / Year: 2004 Title: Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization. Authors: Sanders, W.J. / Nienaber, V.L. / Lerner, C.G. / McCall, J.O. / Merrick, S.M. / Swanson, S.J. / Harlan, J.E. / Stoll, V.S. / Stamper, G.F. / Betz, S.F. / Condroski, K.R. / Meadows, R.P. / ...Authors: Sanders, W.J. / Nienaber, V.L. / Lerner, C.G. / McCall, J.O. / Merrick, S.M. / Swanson, S.J. / Harlan, J.E. / Stoll, V.S. / Stamper, G.F. / Betz, S.F. / Condroski, K.R. / Meadows, R.P. / Severin, J.M. / Walter, K.A. / Magdalinos, P. / Jakob, C.G. / Wagner, R. / Beutel, B.A. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1u68.cif.gz | 32.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1u68.ent.gz | 25.1 KB | Display | PDB format |
PDBx/mmJSON format | 1u68.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1u68_validation.pdf.gz | 444.1 KB | Display | wwPDB validaton report |
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Full document | 1u68_full_validation.pdf.gz | 444.9 KB | Display | |
Data in XML | 1u68_validation.xml.gz | 4.3 KB | Display | |
Data in CIF | 1u68_validation.cif.gz | 5.9 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/u6/1u68 ftp://data.pdbj.org/pub/pdb/validation_reports/u6/1u68 | HTTPS FTP |
-Related structure data
Related structure data | 1rriC 1rrwC 1rryC 1rs2C 1rs4C 1rsdC 1rsiC 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
#1: Protein | Mass: 13769.635 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: folB / Production host: Escherichia coli (E. coli) / References: UniProt: P56740, dihydroneopterin aldolase |
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#2: Chemical | ChemComp-NPR / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.09 Å3/Da / Density % sol: 41.02 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: 0.2M AMMONIUM ACETATE, 0.1M TRI-SODIUM CITRATE, 30% MPD, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.54 Å |
Detector | Type: MARRESEARCH / Detector: CCD |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 2.4→20.05 Å / Observed criterion σ(F): 19132 |
Reflection shell | Resolution: 2.4→2.55 Å / % possible all: 89.5 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.4→20.05 Å / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Refine analyze | Luzzati coordinate error obs: 0.52 Å / Luzzati sigma a obs: 0.42 Å | ||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.4→20.05 Å
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Refine LS restraints |
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LS refinement shell | Highest resolution: 2.4 Å /
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