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 T60433 Target Info
Target Name T-cell surface glycoprotein CD1a (CD1A)
Synonyms hTa1 thymocyteantigen; hTa1 thymocyte antigen; T-cell surfaceantigen T6/Leu-6; T-cell surface antigen T6/Leu-6; CD1a
Target Type Successful Target
Gene Name CD1A
Biochemical Class Immunoglobulin
UniProt ID
CD1A_HUMAN
Ligand General Information  Top
Ligand Name 1-Oleoylglycerophosphocholine Ligand Info
Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
InChI 1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1
InChIKey YAMUFBLWGFFICM-PTGWMXDISA-O
PubChem Compound ID 5313988
Drug Binding Sites of Target  Top
PDB ID: 4X6E      CD1a binary complex with lysophosphatidylcholine
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
PLSFHVIWIA
16
SFKQNLVSGW
31
LSDLQTHTWD
41
SNSSTIVFLW
51
PWSRGNFSNE
61

EWKELETLFR
71
IRTIRSFEGI
81
RRYAHELQFE
91
YPFEIQVTGG
101
CEGSFLQLAY
118

QGSDFVSFQN
128
NSWLPYPVAG
138
NMAKHFCKVL
148
NQNQHENDIT
158
HNLLSDTCPR
168

FILGLLDAGK
178
AHLQRQVKPE
188
AWLSHGPSPG
198
PGHLQLVCHV
208
SGFYPKPVWV
218

MWMRGEQEQQ
228
GTQRGDILPS
238
ADGTWYLRAT
248
LEVAAGEAAD
258
LSCRVKHSSL
268

EGQDIVLYWE
278
GSLVPR
Residue
Distance (Å)
PHE10
3.968
VAL12
3.462
TRP14
3.246
VAL28
4.193
SER29
3.969
GLY30
3.868
HIS38
3.687
THR39
3.899
TRP40
3.419
ILE47
3.662
TRP63
3.603
LEU66
4.536
PHE70
3.548
ARG73
3.212
THR74
3.844
SER77
3.069
Residue
Distance (Å)
PHE78
4.621
ILE81
4.327
VAL98
3.920
GLY100
3.644
GLY101
4.367
LEU114
3.814
LEU116
3.497
TRP131
3.390
PHE144
4.922
LEU148
3.635
THR158
3.804
LEU161
3.949
LEU162
3.877
THR165
4.287
CYS166
3.797
PHE169
3.896
PDB ID: 4X6C      CD1a ternary complex with lysophosphatidylcholine and BK6 TCR
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [1]
PDB Sequence
PLSFHVIWIA
16
NLVSGWLSDL
35
QTHTWDSNSS
45
TIVFLWPWSR
55
GNFSNEEWKE
65

LETLFRIRTI
75
RSFEGIRRYA
85
HELQFEYPFE
95
IQVTGGCELH
105
SGKVSGSFLQ
115

LAYQGSDFVS
125
FQNNSWLPYP
135
VAGNMAKHFC
145
KVLNQNQHEN
155
DITHNLLSDT
165

CPRFILGLLD
175
AGKAHLQRQV
185
KPEAWLSHGP
195
SPGPGHLQLV
205
CHVSGFYPKP
215

VWVMWMRGEQ
225
EQQGTQRGDI
235
LPSADGTWYL
245
RATLEVAAGE
255
AADLSCRVKH
265

SSLEGQDIVL
275
YWE
Residue
Distance (Å)
PHE10
3.957
VAL12
4.005
TRP14
3.594
VAL28
4.291
SER29
4.008
GLY30
3.995
HIS38
3.774
THR39
4.635
TRP40
4.804
ILE47
3.891
PHE58
4.517
TRP63
4.079
LEU66
4.302
PHE70
3.698
ARG73
3.111
ARG76
3.195
SER77
3.012
GLU79
4.851
Residue
Distance (Å)
GLY80
3.092
ILE81
4.688
ARG83
4.559
TYR84
4.391
GLY100
4.335
GLY101
4.450
LEU114
4.021
TRP131
4.389
VAL147
3.830
LEU148
3.822
GLU154
3.590
ASN155
4.874
THR158
2.760
LEU161
3.917
LEU162
3.474
THR165
3.691
CYS166
4.030
PHE169
3.480
References  Top
REF 1 Alphabeta T cell antigen receptor recognition of CD1a presenting self lipid ligands. Nat Immunol. 2015 Mar;16(3):258-66.

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