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Open data
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Basic information
Entry | Database: PDB / ID: 6unl | ||||||
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Title | CYP3A4 bound to an inhibitor | ||||||
![]() | Cytochrome P450 3A4![]() | ||||||
![]() | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / ![]() ![]() ![]() ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Sevrioukova, I. | ||||||
Funding support | ![]()
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![]() | ![]() Title: An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Authors: Samuels, E.R. / Sevrioukova, I.F. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 202.6 KB | Display | ![]() |
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PDB format | ![]() | 159.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6uneC ![]() 6ungC ![]() 6unhC ![]() 6uniC ![]() 6unjC ![]() 6unkC ![]() 6unmC ![]() 5vccS C: citing same article ( 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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Unit cell |
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Components
#1: Protein | ![]() Mass: 55757.812 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: P08684, ![]() ![]() ![]() |
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#2: Chemical | ChemComp-HEM / ![]() |
#3: Chemical | ChemComp-QDJ / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.22 Å3/Da / Density % sol: 44.64 % |
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Crystal grow![]() | Temperature: 298 K / Method: microbatch / Details: PEG 3350, sodium malonate / PH range: 6.0-7.0 |
-Data collection
Diffraction | Mean temperature: 77 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 17, 2017 / Details: mirrors | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength![]() | ||||||||||||||||||||||||||||||
Reflection | Resolution: 2.55→79.4 Å / Num. obs: 15929 / % possible obs: 96.8 % / Redundancy: 4.6 % / Biso Wilson estimate: 75.07 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.099 / Rpim(I) all: 0.05 / Rrim(I) all: 0.112 / Net I/σ(I): 7.7 / Num. measured all: 72632 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 5VCC Resolution: 2.55→40.229 Å / SU ML: 0.42 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 33.01
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 221.09 Å2 / Biso mean: 99.1123 Å2 / Biso min: 36.25 Å2 | ||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.55→40.229 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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Refinement TLS params. | Method: refined / Origin x: -18.8251 Å / Origin y: -23.5571 Å / Origin z: -13.1614 Å
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Refinement TLS group |
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