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- PDB-3qkv: Crystal structure of fatty acid amide hydrolase with small molecu... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3qkv | ||||||
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Title | Crystal structure of fatty acid amide hydrolase with small molecule compound | ||||||
![]() | Fatty-acid amide hydrolase 1 | ||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / protein-inhibitor complex / FAAH / Fatty-acid amide hydrolase / HYDROLASE-HYDROLASE INHIBITOR complex | ||||||
Function / homology | ![]() Arachidonic acid metabolism / fatty acid amide hydrolase / fatty acid amide hydrolase activity / monoacylglycerol catabolic process / monoacylglycerol lipase activity / amidase activity / fatty acid catabolic process / Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases / hydrolase activity, acting on ester bonds / organelle membrane ...Arachidonic acid metabolism / fatty acid amide hydrolase / fatty acid amide hydrolase activity / monoacylglycerol catabolic process / monoacylglycerol lipase activity / amidase activity / fatty acid catabolic process / Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases / hydrolase activity, acting on ester bonds / organelle membrane / positive regulation of vasoconstriction / fatty acid metabolic process / phospholipid binding / presynapse / postsynapse / Golgi membrane / lipid binding / endoplasmic reticulum membrane / identical protein binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Min, X. / Walker, N.P.C. / Wang, Z. | ||||||
![]() | ![]() Title: Discovery and molecular basis of potent noncovalent inhibitors of fatty acid amide hydrolase (FAAH). Authors: Min, X. / Thibault, S.T. / Porter, A.C. / Gustin, D.J. / Carlson, T.J. / Xu, H. / Lindstrom, M. / Xu, G. / Uyeda, C. / Ma, Z. / Li, Y. / Kayser, F. / Walker, N.P. / Wang, Z. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 209 KB | Display | ![]() |
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PDB format | ![]() | 165.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3qj8C ![]() 3qj9C ![]() 1mt5S 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: 64593.180 Da / Num. of mol.: 2 / Fragment: Residues 32-579 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.7 Å3/Da / Density % sol: 54.52 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: PEG3350, NH4F, pH 5.5, vapor diffusion, hanging drop, temperature 289K |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: ADSC / Detector: IMAGE PLATE / Details: mirrors | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Scattering type: x-ray | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 3.1→45.153 Å / Num. all: 26148 / Num. obs: 26148 / % possible obs: 100 % / Redundancy: 4.3 % / Rsym value: 0.234 / Net I/σ(I): 5.5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1MT5 Resolution: 3.1→30 Å / Cor.coef. Fo:Fc: 0.818 / Cor.coef. Fo:Fc free: 0.784 / WRfactor Rfree: 0.261 / WRfactor Rwork: 0.2428 / Occupancy max: 1 / Occupancy min: 0.38 / FOM work R set: 0.8247 / SU B: 23.208 / SU ML: 0.399 / SU Rfree: 0.5338 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.534 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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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: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 42.76 Å2 / Biso mean: 29.2197 Å2 / Biso min: 21.42 Å2
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Refinement step | Cycle: LAST / Resolution: 3.1→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 3.1→3.18 Å / Total num. of bins used: 20
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