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- PDB-3vqq: HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3vqq | |||||||||
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Title | HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine | |||||||||
![]() | POL polyprotein | |||||||||
![]() | TRANSFERASE/TRANSFERASE INHIBITOR / RNAseH / DNA binding / DNA cleavage / DNA integration / TRANSFERASE-TRANSFERASE INHIBITOR complex | |||||||||
Function / homology | ![]() exoribonuclease H activity / DNA integration / viral genome integration into host DNA / establishment of integrated proviral latency / RNA stem-loop binding / RNA-directed DNA polymerase activity / RNA-DNA hybrid ribonuclease activity / DNA recombination / aspartic-type endopeptidase activity / symbiont entry into host cell ...exoribonuclease H activity / DNA integration / viral genome integration into host DNA / establishment of integrated proviral latency / RNA stem-loop binding / RNA-directed DNA polymerase activity / RNA-DNA hybrid ribonuclease activity / DNA recombination / aspartic-type endopeptidase activity / symbiont entry into host cell / proteolysis / DNA binding / zinc ion binding Similarity search - Function | |||||||||
Biological species | ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Wielens, J. / Chalmers, D.K. / Parker, M.W. / Scanlon, M.J. | |||||||||
![]() | ![]() Title: Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? Authors: Wielens, J. / Headey, S.J. / Rhodes, D.I. / Mulder, R.J. / Dolezal, O. / Deadman, J.J. / Newman, J. / Chalmers, D.K. / Parker, M.W. / Peat, T.S. / Scanlon, M.J. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 73.8 KB | Display | ![]() |
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PDB format | ![]() | 53.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 905.4 KB | Display | ![]() |
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Full document | ![]() | 909.8 KB | Display | |
Data in XML | ![]() | 14.9 KB | Display | |
Data in CIF | ![]() | 19.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3vq4C ![]() 3vq5C ![]() 3vq6C ![]() 3vq7C ![]() 3vq8C ![]() 3vq9C ![]() 3vqaC ![]() 3vqbC ![]() 3vqcC ![]() 3vqdC ![]() 3vqeC ![]() 3vqpC ![]() 4ah9C ![]() 4ahrC ![]() 4ahsC ![]() 4ahtC ![]() 4ahuC ![]() 4ahvC ![]() 3l3uS 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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Unit cell |
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Components
-Protein / Sugars , 2 types, 3 molecules AB
#1: Protein | Mass: 17248.518 Da / Num. of mol.: 2 / Fragment: integrase core domain, UNP residues 770-927 / Mutation: C56S, W131D, F139D, F185H Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Polysaccharide | beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose / sucrose | |
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-Non-polymers , 4 types, 103 molecules ![](data/chem/img/CD.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/BTE.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/BTE.gif)
![](data/chem/img/HOH.gif)
#3: Chemical | ChemComp-CD / #4: Chemical | #5: Chemical | #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.21 Å3/Da / Density % sol: 44.37 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: 1.6M AmSO4, 0.1M Na Citrate pH 5.6, 50mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MAR CCD 165 mm / Detector: CCD / Date: Sep 26, 2007 / Details: MIRRORS |
Radiation | Monochromator: DOUBLE MIRRORS / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.95361 Å / Relative weight: 1 |
Reflection | Resolution: 2→43.2 Å / Num. all: 22280 / Num. obs: 21238 / % possible obs: 99.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 7.2 % / Rmerge(I) obs: 0.1 / Rsym value: 0.1 / Net I/σ(I): 6.4 |
Reflection shell | Resolution: 2→2.11 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.514 / Mean I/σ(I) obs: 3.9 / Num. unique all: 3019 / Rsym value: 0.553 / % possible all: 99.4 |
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Processing
Software |
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 3l3u Resolution: 2→38.18 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.938 / SU B: 3.656 / SU ML: 0.101 / Cross valid method: THROUGHOUT / ESU R: 0.17 / ESU R Free: 0.153 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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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: 27.653 Å2
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Refinement step | Cycle: LAST / Resolution: 2→38.18 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.052 Å / Total num. of bins used: 20
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