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Open data
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Basic information
Entry | Database: PDB / ID: 7fd6 | ||||||
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Title | Crystal structure of SmChiA in complex with 6a | ||||||
![]() | Chitinase A | ||||||
![]() | HYDROLASE / SmChiA / Inhibitor / chitinase | ||||||
Function / homology | ![]() chitinase / chitinase activity / chitin catabolic process / chitin binding / carbohydrate metabolic process Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Xi, J. / Qing, Y. | ||||||
![]() | ![]() Title: Discovery of Conformation Constrained Tetracyclic Compounds as potent Chitinase OfChi-h inhibitor with novel binding mode Authors: Pengtao, Y. / Xi, 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 | ![]() | 172.6 KB | Display | ![]() |
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PDB format | ![]() | 106.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1edqS S: Starting model for refinement |
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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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1 |
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Unit cell |
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Components
#1: Protein | Mass: 59756.781 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-4QU / |
#3: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.41 Å3/Da / Density % sol: 63.88 % |
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Crystal grow | Temperature: 277.15 K / Method: vapor diffusion, hanging drop / pH: 7.2 / Details: 0.75 M sodium citrate, 20% (v/v) methanol |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 17, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97778 Å / Relative weight: 1 |
Reflection | Resolution: 1.786→34.92 Å / Num. obs: 74412 / % possible obs: 97.82 % / Redundancy: 8.6 % / Biso Wilson estimate: 18.56 Å2 / CC1/2: 0.997 / Net I/σ(I): 14.76 |
Reflection shell | Resolution: 1.786→1.85 Å / Num. unique obs: 6152 / CC1/2: 0.997 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1EDQ Resolution: 1.79→34.92 Å / SU ML: 0.136 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.0157 / Stereochemistry target values: GeoStd + Monomer Library
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 24.01 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.79→34.92 Å
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Refine LS restraints |
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LS refinement shell |
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