Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T52382 Target Info
Target Name Lymphocyte antigen 96 (LY96)
Synonyms MD-2 protein; MD-2; LY96; ESOP-1
Target Type Literature-reported Target
Gene Name LY96
UniProt ID
LY96_HUMAN
Ligand General Information  Top
Ligand Name Myristic acid Ligand Info
Canonical SMILES CCCCCCCCCCCCCC(=O)O
InChI 1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKey TUNFSRHWOTWDNC-UHFFFAOYSA-N
PubChem Compound ID 11005
Drug Binding Sites of Target  Top
PDB ID: 2E56      Crystal structure of human MD-2
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
EAQKQYWVCN
26
SSDASISYTY
36
CDKMQYPISI
46
NVNPCIELKG
56
SKGLLHIFYI
66

PRRDLKQLYF
76
NLYITVNTMN
86
LPKRKEVICR
96
GSDDDYSFCR
106
ALKGETVNTT
116

ISFSFKGIKF
126
SKGKYKCVVE
136
AISGSPEEML
146
FCLEFVILHQ
156
PNSN
Residue
Distance (Å)
ILE32
4.276
ILE44
4.638
ILE46
4.340
VAL48
3.569
ILE52
3.151
LEU61
3.752
ILE63
4.142
TYR65
4.270
LEU71
4.406
LEU74
4.064
PHE76
4.051
LEU78
4.272
GLU92
3.930
VAL93
4.556
ILE94
4.019
Residue
Distance (Å)
TYR102
4.064
PHE104
3.798
VAL113
4.942
ILE117
4.181
SER118
3.549
PHE119
3.612
SER120
2.843
PHE121
3.939
CYS133
3.816
VAL135
4.268
PHE147
4.273
LEU149
4.483
PHE151
3.892
ILE153
4.387
PDB ID: 4G8A      Crystal structure of human TLR4 polymorphic variant D299G and T399I in complex with MD-2 and LPS
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [2]
PDB Sequence
QKQYWVCNSS
28
DASISYTYCD
38
KMQYPISINV
48
NPCIELKGSK
58
GLLHIFYIPR
68

RDLKQLYFNL
78
YITVNTMNLP
88
KRKEVICRGS
98
DDDYSFCRAL
108
KGETVNTTIS
118

FSFKGIKFSK
128
GKYKCVVEAI
138
SGSPEEMLFC
148
LEFVILHQPN
158
Residue
Distance (Å)
ILE46
4.259
LEU61
4.614
ILE63
3.683
PHE76
3.587
LEU78
4.089
GLU92
3.833
Residue
Distance (Å)
ILE94
4.202
TYR102
4.014
VAL135
4.344
PHE147
4.106
LEU149
4.395
PHE151
4.218
PDB ID: 3FXI      Crystal structure of the human TLR4-human MD-2-E.coli LPS Ra complex
Method X-ray diffraction Resolution 3.10 Å Mutation No [3]
PDB Sequence
QKQYWVCNSS
28
DASISYTYCD
38
KMQYPISINV
48
NPCIELKGSK
58
GLLHIFYIPR
68

RDLKQLYFNL
78
YITVNTMNLP
88
KRKEVICRGS
98
DDDYSFCRAL
108
KGETVNTTIS
118

FSFKGIKFSK
128
GKYKCVVEAI
138
SGSPEEMLFC
148
LEFVILHQPN
158
Residue
Distance (Å)
ILE44
4.401
ILE46
3.609
LEU61
4.983
ILE63
3.591
PHE76
3.551
LEU78
4.070
GLU92
3.632
Residue
Distance (Å)
ILE94
4.611
TYR102
4.577
VAL135
4.412
PHE147
4.235
LEU149
4.781
PHE151
4.269
References  Top
REF 1 Crystal structures of human MD-2 and its complex with antiendotoxic lipid IVa. Science. 2007 Jun 15;316(5831):1632-4.
REF 2 Structural analyses of human Toll-like receptor 4 polymorphisms D299G and T399I. J Biol Chem. 2012 Nov 23;287(48):40611-7.
REF 3 The structural basis of lipopolysaccharide recognition by the TLR4-MD-2 complex. Nature. 2009 Apr 30;458(7242):1191-5.

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