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- PDB-8u6e: Crystal Structure of HIV-1 Reverse Transcriptase in Complex with ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8u6e | ||||||
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Title | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)-N-methylacrylamide (JLJ738), a non-nucleoside inhibitor | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Prucha, G. / Henry, S. / Jorgensen, W.L. / Anderson, K.S. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Authors: Prucha, G.R. / Henry, S. / Hollander, K. / Carter, Z.J. / Spasov, K.A. / Jorgensen, W.L. / Anderson, K.S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 203.4 KB | Display | ![]() |
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PDB format | ![]() | 155.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 8u69C ![]() 8u6aC ![]() 8u6bC ![]() 8u6cC ![]() 8u6dC ![]() 8u6fC ![]() 8u6gC ![]() 8u6hC ![]() 8u6iC ![]() 8u6jC ![]() 8u6kC ![]() 8u6lC ![]() 8u6mC ![]() 8u6nC ![]() 8u6oC ![]() 8u6pC ![]() 8u6qC ![]() 8u6rC ![]() 8u6sC ![]() 8u6tC C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Protein , 2 types, 2 molecules AB
#1: Protein | Mass: 63989.238 Da / Num. of mol.: 1 / Mutation: C879S, K172A, K173A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() References: UniProt: P03366, ![]() ![]() ![]() |
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#2: Protein | Mass: 50039.488 Da / Num. of mol.: 1 / Mutation: C879S Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
-Non-polymers , 4 types, 26 molecules ![](data/chem/img/VTV.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/HOH.gif)
#3: Chemical | ChemComp-VTV / |
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#4: Chemical | ChemComp-MG / |
#5: Chemical | ChemComp-SO4 / ![]() |
#6: Water | ChemComp-HOH / ![]() |
-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.85 Å3/Da / Density % sol: 56.79 % |
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Crystal grow![]() | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 50 mM Imidazole pH 6.0, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine PH range: 6.0-8.5 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 19, 2022 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.308→80.365 Å / Num. obs: 56580 / % possible obs: 100 % / Redundancy: 6.8 % / Biso Wilson estimate: 65.2 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.099 / Rpim(I) all: 0.063 / Rrim(I) all: 0.118 / Net I/σ(I): 9.8 |
Reflection shell | Resolution: 2.308→2.347 Å / Rmerge(I) obs: 2.082 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 2775 / CC1/2: 0.371 / Rpim(I) all: 1.252 / Rrim(I) all: 2.432 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure![]() ![]()
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.31→30.71 Å
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Refine LS restraints |
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LS refinement shell |
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