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Yorodumi- PDB-7awi: Crystal structure of human butyrylcholinesterase in complex with ... -
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-Basic information
Entry | Database: PDB / ID: 7awi | ||||||
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Title | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate | ||||||
Components | Cholinesterase | ||||||
Keywords | HYDROLASE / butyrylcholinesterase / inhibitor complex | ||||||
Function / homology | Function and homology information cholinesterase / cocaine metabolic process / neuroblast differentiation / Neurotransmitter clearance / choline metabolic process / choline binding / response to folic acid / response to alkaloid / acetylcholine catabolic process / negative regulation of synaptic transmission ...cholinesterase / cocaine metabolic process / neuroblast differentiation / Neurotransmitter clearance / choline metabolic process / choline binding / response to folic acid / response to alkaloid / acetylcholine catabolic process / negative regulation of synaptic transmission / cholinesterase activity / peptide hormone processing / acetylcholinesterase activity / hydrolase activity, acting on ester bonds / nuclear envelope lumen / Aspirin ADME / Synthesis of PC / Synthesis, secretion, and deacylation of Ghrelin / catalytic activity / response to glucocorticoid / xenobiotic metabolic process / learning / amyloid-beta binding / blood microparticle / negative regulation of cell population proliferation / endoplasmic reticulum lumen / enzyme binding / extracellular space / extracellular region / identical protein binding / plasma membrane Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å | ||||||
Authors | Brazzolotto, X. / Goral, I. / Wieckowska, A. | ||||||
Funding support | France, 1items
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Citation | Journal: Eur.J.Med.Chem. / Year: 2021 Title: Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties. Authors: Wichur, T. / Godyn, J. / Goral, I. / Latacz, G. / Bucki, A. / Siwek, A. / Gluch-Lutwin, M. / Mordyl, B. / Sniecikowska, J. / Walczak, M. / Knez, D. / Jukic, M. / Salat, K. / Gobec, S. / ...Authors: Wichur, T. / Godyn, J. / Goral, I. / Latacz, G. / Bucki, A. / Siwek, A. / Gluch-Lutwin, M. / Mordyl, B. / Sniecikowska, J. / Walczak, M. / Knez, D. / Jukic, M. / Salat, K. / Gobec, S. / Kolaczkowski, M. / Malawska, B. / Brazzolotto, X. / Wieckowska, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7awi.cif.gz | 275.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7awi.ent.gz | 185.3 KB | Display | PDB format |
PDBx/mmJSON format | 7awi.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/aw/7awi ftp://data.pdbj.org/pub/pdb/validation_reports/aw/7awi | HTTPS FTP |
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-Related structure data
Related structure data | 7awgC 7awhC 1p0iS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 59713.512 Da / Num. of mol.: 1 Mutation: N17Q, N455Q, N481Q, N486Q mutations compared to mature wild type sequence to avoid too much N-glycozylation. Numeration on the maturated enzyme (devoid of the signal peptide) and 530STOP ...Mutation: N17Q, N455Q, N481Q, N486Q mutations compared to mature wild type sequence to avoid too much N-glycozylation. Numeration on the maturated enzyme (devoid of the signal peptide) and 530STOP (recombinant devoir of the C-terminal part. Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: BCHE, CHE1 / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P06276, cholinesterase |
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-Sugars , 3 types, 6 molecules
#2: Polysaccharide | alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose Source method: isolated from a genetically manipulated source | ||
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#3: Polysaccharide | Source method: isolated from a genetically manipulated source #4: Sugar | |
-Non-polymers , 5 types, 104 molecules
#5: Chemical | ChemComp-MES / | ||||||
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#6: Chemical | #7: Chemical | #8: Chemical | ChemComp-S78 / | #9: Water | ChemComp-HOH / | |
-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.17 Å3/Da / Density % sol: 61.17 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: Ammonium sulfate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.978564918041 Å |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 4, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.978564918041 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→48.73 Å / Num. obs: 34262 / % possible obs: 99.88 % / Redundancy: 27.4 % / Biso Wilson estimate: 57.57 Å2 / CC1/2: 0.999 / CC star: 1 / Rmerge(I) obs: 0.1578 / Rpim(I) all: 0.03081 / Rrim(I) all: 0.1609 / Net I/σ(I): 15.36 |
Reflection shell | Resolution: 2.3→2.382 Å / Redundancy: 27.9 % / Rmerge(I) obs: 2.855 / Mean I/σ(I) obs: 1.52 / Num. unique obs: 3372 / CC1/2: 0.657 / CC star: 0.891 / Rpim(I) all: 0.5462 / Rrim(I) all: 2.907 / % possible all: 99.85 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1p0i Resolution: 2.3→48.73 Å / SU ML: 0.2996 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.4824 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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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: 66.5 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.3→48.73 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A
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