- PDB-7g1n: Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[... -
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Basic information
Entry
Database: PDB / ID: 7g1n
Title
Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Components
Fatty acid-binding protein, adipocyte
Keywords
LIPID BINDING PROTEIN / FATTY ACID BINDING PROTEIN / CYTOPLASM / LIPID-BINDING / TRANSPORT / PROTEIN BINDING
Function / homology
Function and homology information
hormone receptor binding / white fat cell differentiation / long-chain fatty acid transmembrane transporter activity / cellular response to lithium ion / long-chain fatty acid binding / long-chain fatty acid transport / Triglyceride catabolism / fatty acid transport / brown fat cell differentiation / lipid droplet ...hormone receptor binding / white fat cell differentiation / long-chain fatty acid transmembrane transporter activity / cellular response to lithium ion / long-chain fatty acid binding / long-chain fatty acid transport / Triglyceride catabolism / fatty acid transport / brown fat cell differentiation / lipid droplet / cholesterol homeostasis / fatty acid binding / response to bacterium / Transcriptional regulation of white adipocyte differentiation / positive regulation of inflammatory response / cellular response to tumor necrosis factor / positive regulation of cold-induced thermogenesis / negative regulation of DNA-templated transcription / extracellular exosome / nucleus / cytoplasm / cytosol Similarity search - Function
Method to determine structure: MOLECULAR REPLACEMENT Starting model: inhouse model Resolution: 1.55→37.11 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.959 / SU B: 5.552 / SU ML: 0.08 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.101 / ESU R Free: 0.089 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: compound name wrong: (1S,2R), i.e. diastereomer bound with cis-configuration close contact of carboxylate with tyr128, consider replacement of carboxylate with CH2OH. density for oxadiazole ...Details: compound name wrong: (1S,2R), i.e. diastereomer bound with cis-configuration close contact of carboxylate with tyr128, consider replacement of carboxylate with CH2OH. density for oxadiazole not well defined around N-O bond. phe57 pushed into solvent by ligand and side-chain disordered
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2203
1033
5.1 %
RANDOM
Rwork
0.1669
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obs
0.1694
19370
94.31 %
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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
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