Structure of PDB 5w7e Chain B Binding Site BS04

Receptor Information
>5w7e Chain B (length=526) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHGQSCLGCVVLVSVIEQLAEVHNSSVQVAMERLCSYLPEKLFLKTACYF
LVQTFGSDIIKLLDEAMKADVVCYALEFCKRGAVQCHLYPLPQEAWESAL
EKARQVLRRICSLPFLTKICQKIELSIKKAVPFKDVDSDKHSVFPTLRGY
HWRGRDCNDSDKTVYPGRRPDNWDIHQDSNCNGIWGIDPKDGIPYEKKFC
EGSQPRGIILLGDAAGAHFHIPPEWLTASQMSVNSFLNLPSALTDELNWP
QLSGVTGFLDSTSGIEEKSIYHRLRKRNHCNHRDYQSISKNGASSRNLKN
FIESLSRNQASDHPAIVLYAMIGNDVCNSKADTVPEMTTPEQMYANVMQT
LTHLNSHLPNGSHVILYGLPDGTFLWDSLHNRYHPLGQLNKDVTYAQFFS
FLRCLQLNPCNGWMSSNKTLRTLTSERAEQLSNTLKKIATTETFANFDLF
YVDFAFHEIIEDWQKRGGQPWQLIEPVDGFHPNEVASLLQANRVWEKIQL
QWPHVLGKENPFNSQIEEVFGDQGGH
Ligand information
Ligand IDFAW
InChIInChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
InChIKeyJFBCSFJKETUREV-LJAQVGFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCCCCC
ACDLabs 12.01O=C(OCC(CO)OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC
FormulaC31 H60 O5
Name(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
ChEMBL
DrugBank
ZINCZINC000030731360
PDB chain5w7e Chain B Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w7e Crystal structure of the mammalian lipopolysaccharide detoxifier.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		D261 A262 N372 F504 F528 H529 P530
Binding residue
(residue number reindexed from 1)		D213 A214 N324 F456 F480 H481 P482
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.77: acyloxyacyl hydrolase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
GO:0050528 acyloxyacyl hydrolase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006631 fatty acid metabolic process
GO:0008653 lipopolysaccharide metabolic process
GO:0009104 lipopolysaccharide catabolic process
GO:0050728 negative regulation of inflammatory response
Cellular Component
GO:0005576 extracellular region
GO:0031410 cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5w7e, PDBe:5w7e, PDBj:5w7e
PDBsum5w7e
PubMed29343645
UniProtO35298|AOAH_MOUSE Acyloxyacyl hydrolase (Gene Name=Aoah)

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