Structure of PDB 4xu5 Chain A Binding Site BS01

Receptor Information
>4xu5 Chain A (length=189) Species: 350058 (Mycolicibacterium vanbaalenii PYR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLRISEAVVLFLLGAVAALIGDHSHVVTGTTVYHTDAVPFVWSSPFWFP
ILVGAATASLAELRLHLPAPRDGVTARQALGGVAAVVGTYVTTALVHAFP
VVPVTALVCAAAAITWCVLGDGPGAACGVVIAVIGPAVEIALVQLGVFAY
HPDSDGLFGVAPFLAPLYFAFGVVAALLGELAVARRPQL
Ligand information
Ligand IDLBR
InChIInChI=1S/C30H57BrO5/c1-2-3-4-5-6-7-8-12-15-18-21-24-30(34)36-28(26-32)27-35-29(33)23-20-17-14-11-9-10-13-16-19-22-25-31/h28,32H,2-27H2,1H3/t28-/m0/s1
InChIKeyVHCCBJMTBOAHLF-NDEPHWFRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCBr
ACDLabs 12.01BrCCCCCCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCC)=O)CO
CACTVS 3.385CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCBr
FormulaC30 H57 Br O5
Name(2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate
ChEMBL
DrugBank
ZINCZINC000263621119
PDB chain4xu5 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4xu5 PROTEIN STRUCTURE. Crystal structure of a mycobacterial Insig homolog provides insight into how these sensors monitor sterol levels
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D23 H26 Y34 F49 Y90 G135 V138 E139 L142 F148 Y150 Y168 F171
Binding residue
(residue number reindexed from 1)		D23 H26 Y34 F49 Y90 G135 V138 E139 L142 F148 Y150 Y168 F171
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0042802 identical protein binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4xu5, PDBe:4xu5, PDBj:4xu5
PDBsum4xu5
PubMed26160948
UniProtA1T557|INSIG_MYCVP INSIG protein homolog (Gene Name=Mvan_1475)

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