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- PDB-1w0c: Inhibition of Leishmania major pteridine reductase (PTR1) by 2,4,... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1w0c | ||||||
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Title | Inhibition of Leishmania major pteridine reductase (PTR1) by 2,4,6-triaminoquinazoline; structure of the NADP ternary complex. | ||||||
![]() | PTERIDINE REDUCTASE | ||||||
![]() | OXIDOREDUCTASE / ENZYME INHIBITOR / PTERIN / SHORT-CHAIN REDUCTASE / LEISHMANIA / METHOTREXATE / TRYPANOSOMA / NADP / METHOTREXATE RESISTANCE | ||||||
Function / homology | ![]() pteridine reductase / 6,7-dihydropteridine reductase activity / pteridine reductase activity / tetrahydrobiopterin biosynthetic process / response to methotrexate / oxidoreductase activity / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Mcluskey, K. / Gibellini, F. / Carvalho, P. / Avery, M. / Hunter, W. | ||||||
![]() | ![]() Title: Inhibition of Leishmania Major Pteridine Reductase by 2,4,6-Triaminoquinazoline: Structure of the Nadph Ternary Complex Authors: Mcluskey, K. / Gibellini, F. / Carvalho, P. / Avery, M. / Hunter, W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 432.2 KB | Display | ![]() |
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PDB format | ![]() | 353.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.9 MB | Display | ![]() |
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Full document | ![]() | 3 MB | Display | |
Data in XML | ![]() | 95.8 KB | Display | |
Data in CIF | ![]() | 127.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1e92S S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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2 | ![]()
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS oper: (Code: given Matrix: (-1, 0.00046, 0.00029), Vector: |
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Components
#1: Protein | Mass: 32646.971 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: CONTAINS INHIBITOR TAQ / Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | ChemComp-NAP / #3: Chemical | ChemComp-TAQ / #4: Water | ChemComp-HOH / | Compound details | 5,6,7,8-TETRAHYDRO | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.8 Å3/Da / Density % sol: 56 % |
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Crystal grow | pH: 5.4 Details: 11-14% PEG 5000, 100 MM NAAC PH 5.5 AND 40-140 MM CAAC. |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Sep 15, 2003 / Details: TOROIDAL MIRROR |
Radiation | Monochromator: DOUBLE CRYSTAL, SI(111) OR SI(311) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9393 Å / Relative weight: 1 |
Reflection | Resolution: 1.75→30 Å / Num. obs: 59475 / % possible obs: 91 % / Redundancy: 3.9 % / Biso Wilson estimate: 33 Å2 / Rmerge(I) obs: 0.146 / Net I/σ(I): 6.9 |
Reflection shell | Resolution: 2.6→2.7 Å / Rmerge(I) obs: 0.406 / Mean I/σ(I) obs: 2.8 / % possible all: 85.2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1E92 Resolution: 2.6→30 Å / SU B: 15.271 / SU ML: 0.331 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 2.3 / ESU R Free: 0.455 Details: THE C-CENTRED ORTHORHOMBIC SPACE GROUP C222 WAS ALSO CONSIDERED BUT THE DATA DID NOT SCALE IN THIS SPACE GROUP.
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Displacement parameters | Biso mean: 20 Å2
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Refinement step | Cycle: LAST / Resolution: 2.6→30 Å
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