Structure of PDB 2e59 Chain A Binding Site BS02

Receptor Information
>2e59 Chain A (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAQKQYWVCNSSDASISYTYCDKMQYPISINVNPCIELKGSKGLLHIFYI
PRRDLKQLYFNLYITVNTMNLPKRKEVICRGSDDDYSFCRALKGETVNTT
ISFSFKGIKFSKGKYKCVVEAISGSPEEMLFCLEFVILHQPNSN
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 chain2e59 Chain A Residue 601 [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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PDB2e59 Crystal structures of human MD-2 and its complex with antiendotoxic lipid IVa
Resolution2.21 Å
Binding residue
(original residue number in PDB)		I52 S120 F121 K122 I124
Binding residue
(residue number reindexed from 1)		I36 S104 F105 K106 I108
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:2e59, PDBe:2e59, PDBj:2e59
PDBsum2e59
PubMed17569869
UniProtQ9Y6Y9|LY96_HUMAN Lymphocyte antigen 96 (Gene Name=LY96)

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