Structure of PDB 3vq2 Chain D Binding Site BS01

Receptor Information
>3vq2 Chain D (length=135) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQWFCNSSDAIISYSYCDHLKFPISISSEPCIRLRGTNGFVHVEFIPRGN
LKYLYFNLFISVNSIELPKRKEVLCHGHDDDYSFCRALKGETVNTSIPFS
FEGILFPKGHYRCVAEAIAGDTEEKLFCLNFTIIH
Ligand information
Ligand IDLP4
InChIInChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(47-48(42,43)44)28(25-36)45-34(31)41)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1
InChIKeyAJRPJFBMHCTNGK-XQJZMFRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
CACTVS 3.370CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)O
CACTVS 3.370CCCCCCCCCCC[CH](O)CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1OC(=O)C[CH](O)CCCCCCCCCCC
ACDLabs 12.01O=P(O)(O)OC1C(OC(O)C(NC(=O)CC(O)CCCCCCCCCCC)C1OC(=O)CC(O)CCCCCCCCCCC)CO
FormulaC34 H66 N O12 P
Name2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose
ChEMBL
DrugBank
ZINCZINC000098209125
PDB chain3vq2 Chain D Residue 300 [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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PDB3vq2 Structural basis of species-specific endotoxin sensing by innate immune receptor TLR4/MD-2
Resolution2.48 Å
Binding residue
(original residue number in PDB)		I52 F65 L74 Y102 F119 S120
Binding residue
(residue number reindexed from 1)		I32 F45 L54 Y82 F99 S100
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001530 lipopolysaccharide binding
GO:0035662 Toll-like receptor 4 binding
Biological Process
GO:0045087 innate immune response

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Molecular Function
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Biological Process
External links
PDB RCSB:3vq2, PDBe:3vq2, PDBj:3vq2
PDBsum3vq2
PubMed22532668
UniProtQ9JHF9|LY96_MOUSE Lymphocyte antigen 96 (Gene Name=Ly96)

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