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- PDB-3h2c: Structural Studies of Pterin-Based Inhibitors of Dihydropteroate ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3h2c | ||||||
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Title | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | ||||||
![]() | Dihydropteroate synthase | ||||||
![]() | Transferase/Transferase Inhibitor / ANTHRACIS / FOLATE BIOSYNTHESIS / DIHYDROPTEROATE / PTERINE / Transferase / Transferase-Transferase Inhibitor COMPLEX | ||||||
Function / homology | ![]() dihydropteroate synthase / dihydropteroate synthase activity / folic acid biosynthetic process / tetrahydrofolate biosynthetic process / metal ion binding / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Yun, M.-K. / White, S.W. | ||||||
![]() | ![]() Title: Structural studies of pterin-based inhibitors of dihydropteroate synthase. Authors: Hevener, K.E. / Yun, M.K. / Qi, J. / Kerr, I.D. / Babaoglu, K. / Hurdle, J.G. / Balakrishna, K. / White, S.W. / Lee, R.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 115.4 KB | Display | ![]() |
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PDB format | ![]() | 89.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3h21C ![]() 3h22C ![]() 3h23C ![]() 3h24C ![]() 3h26C ![]() 3h2aC ![]() 3h2eC ![]() 3h2fC ![]() 3h2mC ![]() 3h2nC ![]() 3h2oC ![]() 1tx0S S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 32883.734 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Gene: folP, BAO_0074 / Plasmid: PET-28A / Production host: ![]() ![]() References: UniProt: B1UXN2, UniProt: Q81VW8*PLUS, dihydropteroate synthase #2: Chemical | #3: Chemical | ChemComp-SO4 / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.76 Å3/Da / Density % sol: 55.42 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 9 Details: LITHIUM SULFATE, propane, Bis-Tris, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Nov 23, 2008 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.4→48.02 Å / Num. obs: 26492 / % possible obs: 88.5 % / Redundancy: 7.6 % / Rsym value: 0.101 / Net I/σ(I): 19 |
Reflection shell | Resolution: 2.4→2.49 Å / Redundancy: 2.9 % / Mean I/σ(I) obs: 1.6 / Num. unique all: 1706 / Rsym value: 0.309 / % possible all: 58.2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 1TX0 Resolution: 2.6→48.02 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.927 / SU B: 35.471 / SU ML: 0.343 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.608 / ESU R Free: 0.352 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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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 mean: 59.96 Å2
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Refinement step | Cycle: LAST / Resolution: 2.6→48.02 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.6→2.667 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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