Structure of PDB 3vq1 Chain D Binding Site BS01

Receptor Information
>3vq1 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 chain3vq1 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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PDB3vq1 Structural basis of species-specific endotoxin sensing by innate immune receptor TLR4/MD-2
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y102 P118 F119 S120
Binding residue
(residue number reindexed from 1)		Y82 P98 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:3vq1, PDBe:3vq1, PDBj:3vq1
PDBsum3vq1
PubMed22532668
UniProtQ9JHF9|LY96_MOUSE Lymphocyte antigen 96 (Gene Name=Ly96)

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