Structure of PDB 4g8a Chain C Binding Site BS01

Receptor Information
>4g8a Chain C (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKQYWVCNSSDASISYTYCDKMQYPISINVNPCIELKGSKGLLHIFYIPR
RDLKQLYFNLYITVNTMNLPKRKEVICRGSDDDYSFCRALKGETVNTTIS
FSFKGIKFSKGKYKCVVEAISGSPEEMLFCLEFVILHQPN
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 chain4g8a Chain C Residue 202 [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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PDB4g8a Structural analyses of human Toll-like receptor 4 polymorphisms D299G and T399I
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F76 Y102 I117 S118 F119 S120
Binding residue
(residue number reindexed from 1)		F58 Y84 I99 S100 F101 S102
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:4g8a, PDBe:4g8a, PDBj:4g8a
PDBsum4g8a
PubMed23055527
UniProtQ9Y6Y9|LY96_HUMAN Lymphocyte antigen 96 (Gene Name=LY96)

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