Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Farnesol | Ligand Info | |||||
| Structure Description | CD1a-lipid binary complex | PDB:6NUX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
SFHVIWIASF
18 YNHSWKQNLV28 SGWLSDLQTH38 TWDSNSSTIV48 FLWPWSRGNF58 SNEWKELETL 69 FRIRTIRSFE79 GIRRYAHELQ89 FEYPFEIQVT99 GGCESGSFLQ115 LAYQGSDFVS 125 FQNNSWLPYP135 VAGNMAKHFC145 KVLNQNQHEN155 DITHNLLSDT165 CPRFILGLLD 175 AGKAHLQRQV185 KPEAWLSHGP195 SPGPGHLQLV205 CHVSGFYPKP215 VWVMWMRGEQ 225 EQQGTQRGDI235 LPSADGTWYL245 RATLEVAAGE255 AADLSCRVKH265 SSLEGQDIVL 275 YWEGSLVPRG285
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| Ligand Name: Oleic acid | Ligand Info | |||||
| Structure Description | CD1a ternary complex with endogenous lipids and BK6 TCR | PDB:4X6D | ||||
| Method | X-ray diffraction | Resolution | 2.98 Å | Mutation | Yes | [2] |
| PDB Sequence |
PLSFHVIWIA
16 SFKQNLVSGW31 LSDLQTHTWD41 SNSSTIVFLW51 PWSRGNFSNE61 EWKELETLFR 71 IRTIRSFEGI81 RRYAHELQFE91 YPFEIQVTGG101 CELHSGKVSG111 SFLQLAYQGS 121 DFVSFQNNSW131 LPYPVAGNMA141 KHFCKVLNQN151 QHENDITHNL161 LSDTCPRFIL 171 GLLDAGKAHL181 QRQVKPEAWL191 SHGPSPGPGH201 LQLVCHVSGF211 YPKPVWVMWM 221 RGEQEQQGTQ231 RGDILPSADG241 TWYLRATLEV251 AAGEAADLSC261 RVKHSSLEGQ 271 DIVLYWE
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PHE10
4.070
VAL12
3.724
TRP14
3.825
VAL28
4.493
GLY30
4.735
HIS38
3.874
TRP40
4.804
ILE47
3.915
TRP63
3.802
LEU66
4.470
PHE70
4.117
ARG73
3.591
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| Ligand Name: 3-[(8Z,11Z)-Pentadeca-8,11-dien-1-YL]benzene-1,2-diol | Ligand Info | |||||
| Structure Description | Antigen presenting molecule | PDB:5J1A | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [3] |
| PDB Sequence |
LSFHVIWIAS
17 FYNHSWKQNL27 VSGWLSDLQT37 HTWDSNSSTI47 VFLWPWSRGN57 FSNEEWKELE 67 TLFRIRTIRS77 FEGIRRYAHE87 LQFEYPFEIQ97 VTGGCEGSFL114 QLAYQGSDFV 124 SFQNNSWLPY134 PVAGNMAKHF144 CKVLNQNQHE154 NDITHNLLSD164 TCPRFILGLL 174 DAGKAHLQRQ184 VKPEAWLSHG194 PSPGPGHLQL204 VCHVSGFYPK214 PVWVMWMRGE 224 QEQQGTQRGD234 ILPSADGTWY244 LRATLEVAAG254 EAADLSCRVK264 HSSLEGQDIV 274 LYWEGSLVPR284
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6F8 or .6F82 or .6F83 or :36F8;style chemicals stick;color identity;select .A:12 or .A:14 or .A:47 or .A:66 or .A:67 or .A:69 or .A:70 or .A:73 or .A:76 or .A:77 or .A:80 or .A:81 or .A:98 or .A:114 or .A:116 or .A:144 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) | Ligand Info | |||||
| Structure Description | CD1a-phosphatidylglycerol binary structure | PDB:7SH4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
SFHVIWIASF
18 YNHSWKQNLV28 SGWLSDLQTH38 TWDSNSSTIV48 FLWPWSRGNF58 SNEEWKELET 68 LFRIRTIRSF78 EGIRRYAHEL88 QFEYPFEIQV98 TGGCELHGSF113 LQLAYQGSDF 123 VSFQNNSWLP133 YPVAGNMAKH143 FCKVLNQNQH153 ENDITHNLLS163 DTCPRFILGL 173 LDAGKAHLQR183 QVKPEAWLSH193 GPSPGPGHLQ203 LVCHVSGFYP213 KPVWVMWMRG 223 EQEQQGTQRG233 DILPSADGTW243 YLRATLEVAA253 GEAADLSCRV263 KHSSLEGQDI 273 VLYWEGSLVP283 RG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MW9 or .MW92 or .MW93 or :3MW9;style chemicals stick;color identity;select .A:10 or .A:12 or .A:14 or .A:16 or .A:18 or .A:26 or .A:28 or .A:29 or .A:30 or .A:38 or .A:39 or .A:40 or .A:47 or .A:63 or .A:66 or .A:70 or .A:73 or .A:74 or .A:76 or .A:77 or .A:78 or .A:80 or .A:81 or .A:84 or .A:96 or .A:98 or .A:100 or .A:101 or .A:114 or .A:116 or .A:131 or .A:144 or .A:147 or .A:148 or .A:150 or .A:154 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE10
3.668
VAL12
3.635
TRP14
3.121
ALA16
3.542
PHE18
4.884
ASN26
3.247
VAL28
3.602
SER29
3.554
GLY30
3.839
HIS38
3.795
THR39
3.588
TRP40
3.666
ILE47
3.696
TRP63
3.658
LEU66
4.630
PHE70
3.955
ARG73
2.892
THR74
3.288
ARG76
2.965
SER77
3.094
PHE78
3.366
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| Ligand Name: Sphingomyelin(43:7) | Ligand Info | |||||
| Structure Description | CD1a-42:2 SM binary complex | PDB:7KP1 | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [5] |
| PDB Sequence |
LSFHVIWIAS
17 FYNHSWKQNL27 VSGWLSDLQT37 HTWDSNSSTI47 VFLWPWSRGN57 FSNEEWKELE 67 TLFRIRTIRS77 FEGIRRYAHE87 LQFEYPFEIQ97 VTGGCELHSG111 SFLQLAYQGS 121 DFVSFQNNSW131 LPYPVAGNMA141 KHFCKVLNQN151 QHENDITHNL161 LSDTCPRFIL 171 GLLDAGKAHL181 QRQVKPEAWL191 SHGPSPGPGH201 LQLVCHVSGF211 YPKPVWVMWM 221 RGEQEQQGTQ231 RGDILPSADG241 TWYLRATLEV251 AAGEAADLSC261 RVKHSSLEGQ 271 DIVLYWEGSL281 VPRG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FO4 or .FO42 or .FO43 or :3FO4;style chemicals stick;color identity;select .A:10 or .A:12 or .A:13 or .A:14 or .A:28 or .A:29 or .A:30 or .A:38 or .A:39 or .A:40 or .A:47 or .A:63 or .A:70 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:81 or .A:98 or .A:100 or .A:114 or .A:116 or .A:131 or .A:144 or .A:147 or .A:148 or .A:150 or .A:151 or .A:154 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE10
3.865
VAL12
3.603
ILE13
4.765
TRP14
3.496
VAL28
3.624
SER29
4.168
GLY30
4.152
HIS38
3.528
THR39
4.599
TRP40
4.633
ILE47
4.145
TRP63
4.194
PHE70
3.719
ILE72
4.959
ARG73
3.325
ARG76
3.465
SER77
3.562
GLY80
4.040
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| Ligand Name: (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium | Ligand Info | |||||
| Structure Description | CD1a-36:2 SM binary complex | PDB:7KOZ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [5] |
| PDB Sequence |
SFHVIWIASF
18 YNHSWKQNLV28 SGWLSDLQTH38 TWDSNSSTIV48 FLWPWSRGNF58 SNEEWKELET 68 LFRIRTIRSF78 EGIRRYAHEL88 QFEYPFEIQV98 TGGCELHSGS112 FLQLAYQGSD 122 FVSFQNNSWL132 PYPVAGNMAK142 HFCKVLNQNQ152 HENDITHNLL162 SDTCPRFILG 172 LLDAGKAHLQ182 RQVKPEAWLS192 HGPSPGPGHL202 QLVCHVSGFY212 PKPVWVMWMR 222 GEQEQQGTQR232 GDILPSADGT242 WYLRATLEVA252 AGEAADLSCR262 VKHSSLEGQD 272 IVLYWEGSLV282 PRG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WU7 or .WU72 or .WU73 or :3WU7;style chemicals stick;color identity;select .A:10 or .A:12 or .A:14 or .A:16 or .A:26 or .A:28 or .A:29 or .A:30 or .A:38 or .A:39 or .A:40 or .A:47 or .A:63 or .A:66 or .A:70 or .A:73 or .A:74 or .A:76 or .A:77 or .A:78 or .A:80 or .A:81 or .A:96 or .A:98 or .A:100 or .A:101 or .A:114 or .A:116 or .A:131 or .A:144 or .A:147 or .A:148 or .A:150 or .A:154 or .A:155 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE10
3.941
VAL12
4.057
TRP14
3.254
ALA16
3.750
ASN26
4.225
VAL28
3.817
SER29
4.284
GLY30
3.968
HIS38
3.525
THR39
4.405
TRP40
4.346
ILE47
4.265
TRP63
3.846
LEU66
4.267
PHE70
3.680
ARG73
2.994
THR74
3.939
ARG76
2.965
SER77
3.537
PHE78
3.519
GLY80
3.506
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| Ligand Name: (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium | Ligand Info | |||||
| Structure Description | CD1a-42:1 SM binary complex | PDB:7KP0 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
LSFHVIWIAS
17 FYNHSWKQNL27 VSGWLSDLQT37 HTWDSNSSTI47 VFLWPWSRGN57 FSNEEWKELE 67 TLFRIRTIRS77 FEGIRRYAHE87 LQFEYPFEIQ97 VTGGCELHSG111 SFLQLAYQGS 121 DFVSFQNNSW131 LPYPVAGNMA141 KHFCKVLNQN151 QHENDITHNL161 LSDTCPRFIL 171 GLLDAGKAHL181 QRQVKPEAWL191 SHGPSPGPGH201 LQLVCHVSGF211 YPKPVWVMWM 221 RGEQEQQGTQ231 RGDILPSADG241 TWYLRATLEV251 AAGEAADLSC261 RVKHSSLEGQ 271 DIVLYWEGSL281 VPRG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WUA or .WUA2 or .WUA3 or :3WUA;style chemicals stick;color identity;select .A:10 or .A:12 or .A:14 or .A:28 or .A:29 or .A:30 or .A:38 or .A:39 or .A:40 or .A:47 or .A:63 or .A:66 or .A:70 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:81 or .A:98 or .A:100 or .A:101 or .A:114 or .A:116 or .A:131 or .A:144 or .A:147 or .A:148 or .A:150 or .A:151 or .A:154 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE10
3.523
VAL12
3.630
TRP14
3.537
VAL28
3.972
SER29
4.369
GLY30
4.140
HIS38
3.448
THR39
4.717
TRP40
4.839
ILE47
4.300
TRP63
4.591
LEU66
4.918
PHE70
3.478
ILE72
4.822
ARG73
3.281
ARG76
3.187
SER77
3.450
GLY80
3.865
ILE81
3.575
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| Ligand Name: alpha-L-Fucose | Ligand Info | |||||
| Structure Description | Crystal Structure of CD1a in Complex with a Sulfatide | PDB:1ONQ | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [6] |
| PDB Sequence |
PLSFHVIWIA
16 SFYNHSWKQN26 LVSGWLSDLQ36 THTWDSNSST46 IVFLWPWSRG56 NFSNEEWKEL 66 ETLFRIRTIR76 SFEGIRRYAH86 ELQFEYPFEI96 QVTGGCELHS106 GKVSGSFLQL 116 AYQGSDFVSF126 QNNSWLPYPV136 AGNMAKHFCK146 VLNQNQHEND156 ITHNLLSDTC 166 PRFILGLLDA176 GKAHLQRQVK186 PEAWLSHGPS196 PGPGHLQLVC206 HVSGFYPKPV 216 WVMWMRGEQE226 QQGTQRGDIL236 PSADGTWYLR246 ATLEVAAGEA256 ADLSCRVKHS 266 SLEGQDIVLY276 WHHH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FUC or .FUC2 or .FUC3 or :3FUC;style chemicals stick;color identity;select .A:57 or .A:171 or .A:172 or .A:175; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sulfate-3-D-galactosyl-beta-1-1-N-stearoyl-D-sphingosine | Ligand Info | |||||
| Structure Description | Crystal Structure of CD1a in Complex with a Sulfatide | PDB:1ONQ | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [6] |
| PDB Sequence |
PLSFHVIWIA
16 SFYNHSWKQN26 LVSGWLSDLQ36 THTWDSNSST46 IVFLWPWSRG56 NFSNEEWKEL 66 ETLFRIRTIR76 SFEGIRRYAH86 ELQFEYPFEI96 QVTGGCELHS106 GKVSGSFLQL 116 AYQGSDFVSF126 QNNSWLPYPV136 AGNMAKHFCK146 VLNQNQHEND156 ITHNLLSDTC 166 PRFILGLLDA176 GKAHLQRQVK186 PEAWLSHGPS196 PGPGHLQLVC206 HVSGFYPKPV 216 WVMWMRGEQE226 QQGTQRGDIL236 PSADGTWYLR246 ATLEVAAGEA256 ADLSCRVKHS 266 SLEGQDIVLY276 WHHH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SLF or .SLF2 or .SLF3 or :3SLF;style chemicals stick;color identity;select .A:10 or .A:12 or .A:14 or .A:28 or .A:29 or .A:30 or .A:38 or .A:39 or .A:40 or .A:47 or .A:63 or .A:66 or .A:69 or .A:70 or .A:72 or .A:73 or .A:74 or .A:76 or .A:77 or .A:80 or .A:81 or .A:84 or .A:98 or .A:100 or .A:101 or .A:114 or .A:116 or .A:131 or .A:144 or .A:147 or .A:148 or .A:154 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE10
3.937
VAL12
3.823
TRP14
3.465
VAL28
4.286
SER29
4.120
GLY30
4.053
HIS38
3.836
THR39
4.182
TRP40
4.216
ILE47
4.374
TRP63
3.649
LEU66
4.563
LEU69
4.043
PHE70
3.351
ILE72
3.382
ARG73
2.281
THR74
3.753
ARG76
3.079
SER77
3.449
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| Ligand Name: (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide | Ligand Info | |||||
| Structure Description | CD1a binary complex with sphingomyelin | PDB:4X6F | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [2] |
| PDB Sequence |
SFHVIWIASF
18 YKQNLVSGWL32 SDLQTHTWDS42 NSSTIVFLWP52 WSRGNFSNEE62 WKELETLFRI 72 RTIRSFEGIR82 RYAHELQFEY92 PFEIQVTGGC102 EGSFLQLAYQ119 GSDFVSFQNN 129 SWLPYPVAGN139 MAKHFCKVLN149 QNQHENDITH159 NLLSDTCPRF169 ILGLLDAGKA 179 HLQRQVKPEA189 WLSHGPSPGP199 GHLQLVCHVS209 GFYPKPVWVM219 WMRGEQEQQG 229 TQRGDILPSA239 DGTWYLRATL249 EVAAGEAADL259 SCRVKHSSLE269 GQDIVLYWEG 279 SLV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3XU or .3XU2 or .3XU3 or :33XU;style chemicals stick;color identity;select .A:10 or .A:12 or .A:13 or .A:14 or .A:28 or .A:29 or .A:30 or .A:38 or .A:39 or .A:40 or .A:47 or .A:63 or .A:66 or .A:70 or .A:73 or .A:74 or .A:76 or .A:77 or .A:80 or .A:81 or .A:84 or .A:98 or .A:100 or .A:101 or .A:114 or .A:116 or .A:131 or .A:144 or .A:147 or .A:148 or .A:150 or .A:151 or .A:154 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE10
3.880
VAL12
3.795
ILE13
4.750
TRP14
3.480
VAL28
3.668
SER29
4.000
GLY30
4.034
HIS38
3.665
THR39
3.917
TRP40
4.152
ILE47
4.033
TRP63
4.133
LEU66
4.557
PHE70
3.497
ARG73
3.380
THR74
4.532
ARG76
2.788
SER77
3.590
GLY80
3.474
ILE81
3.755
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| Ligand Name: 1-Oleoylglycerophosphocholine | Ligand Info | |||||
| Structure Description | CD1a binary complex with lysophosphatidylcholine | PDB:4X6E | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
PLSFHVIWIA
16 SFKQNLVSGW31 LSDLQTHTWD41 SNSSTIVFLW51 PWSRGNFSNE61 EWKELETLFR 71 IRTIRSFEGI81 RRYAHELQFE91 YPFEIQVTGG101 CEGSFLQLAY118 QGSDFVSFQN 128 NSWLPYPVAG138 NMAKHFCKVL148 NQNQHENDIT158 HNLLSDTCPR168 FILGLLDAGK 178 AHLQRQVKPE188 AWLSHGPSPG198 PGHLQLVCHV208 SGFYPKPVWV218 MWMRGEQEQQ 228 GTQRGDILPS238 ADGTWYLRAT248 LEVAAGEAAD258 LSCRVKHSSL268 EGQDIVLYWE 278 GSLVPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .42H or .42H2 or .42H3 or :342H;style chemicals stick;color identity;select .A:10 or .A:12 or .A:14 or .A:28 or .A:29 or .A:30 or .A:38 or .A:39 or .A:40 or .A:47 or .A:63 or .A:66 or .A:70 or .A:73 or .A:74 or .A:77 or .A:78 or .A:81 or .A:98 or .A:100 or .A:101 or .A:114 or .A:116 or .A:131 or .A:144 or .A:148 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: D-malate | Ligand Info | |||||
| Structure Description | CD1a binary complex with lysophosphatidylcholine | PDB:4X6E | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
PLSFHVIWIA
16 SFKQNLVSGW31 LSDLQTHTWD41 SNSSTIVFLW51 PWSRGNFSNE61 EWKELETLFR 71 IRTIRSFEGI81 RRYAHELQFE91 YPFEIQVTGG101 CEGSFLQLAY118 QGSDFVSFQN 128 NSWLPYPVAG138 NMAKHFCKVL148 NQNQHENDIT158 HNLLSDTCPR168 FILGLLDAGK 178 AHLQRQVKPE188 AWLSHGPSPG198 PGHLQLVCHV208 SGFYPKPVWV218 MWMRGEQEQQ 228 GTQRGDILPS238 ADGTWYLRAT248 LEVAAGEAAD258 LSCRVKHSSL268 EGQDIVLYWE 278 GSLVPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MLT or .MLT2 or .MLT3 or :3MLT;style chemicals stick;color identity;select .A:65 or .A:66 or .A:161 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(Hydroxy-hexadecanoyl-amino)-2-{[(4S)-2-(2-hydroxy-phenyl)-4,5-dihydro-oxazole-4-carbonyl]-amino}-hexanoic acid 2-[(3S)-1-(tert-butyl-diphenyl-silanyloxy)-2-oxo-azepan-3-ylcarbamoyl]-(1S)-1-methyl-ethyl ester | Ligand Info | |||||
| Structure Description | Crystal structure of CD1a in complex with a synthetic mycobactin lipopeptide | PDB:1XZ0 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [7] |
| PDB Sequence |
PLSFHVIWIA
16 SFYNHSWKQN26 LVSGWLSDLQ36 THTWDSNSST46 IVFLWPWSRG56 NFSNEEWKEL 66 ETLFRIRTIR76 SFEGIRRYAH86 ELQFEYPFEI96 QVTGGCELHS106 GKVSGSFLQL 116 AYQGSDFVSF126 QNNSWLPYPV136 AGNMAKHFCK146 VLNQNQHEND156 ITHNLLSDTC 166 PRFILGLLDA176 GKAHLQRQVK186 PEAWLSHGPS196 PGPGHLQLVC206 HVSGFYPKPV 216 WVMWMRGEQE226 QQGTQRGDIL236 PSADGTWYLR246 ATLEVAAGEA256 ADLSCRVKHS 266 SLEGQDIVLY276 W
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JH0 or .JH02 or .JH03 or :3JH0;style chemicals stick;color identity;select .A:10 or .A:12 or .A:13 or .A:14 or .A:28 or .A:29 or .A:30 or .A:38 or .A:47 or .A:63 or .A:66 or .A:70 or .A:73 or .A:74 or .A:76 or .A:77 or .A:78 or .A:80 or .A:81 or .A:84 or .A:98 or .A:100 or .A:101 or .A:114 or .A:116 or .A:131 or .A:144 or .A:147 or .A:148 or .A:151 or .A:154 or .A:155 or .A:158 or .A:161 or .A:162 or .A:165 or .A:166 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE10
4.148
VAL12
3.827
ILE13
4.113
TRP14
3.203
VAL28
3.828
SER29
4.873
GLY30
4.675
HIS38
3.934
ILE47
4.460
TRP63
4.302
LEU66
4.893
PHE70
4.177
ARG73
3.169
THR74
4.203
ARG76
3.381
SER77
2.988
PHE78
4.738
GLY80
3.322
ILE81
3.399
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human T cell response to CD1a and contact dermatitis allergens in botanical extracts and commercial skin care products. Sci Immunol. 2020 Jan 3;5(43):eaax5430. | ||||
| REF 2 | Alphabeta T cell antigen receptor recognition of CD1a presenting self lipid ligands. Nat Immunol. 2015 Mar;16(3):258-66. | ||||
| REF 3 | CD1a on Langerhans cells controls inflammatory skin disease. Nat Immunol. 2016 Oct;17(10):1159-66. | ||||
| REF 4 | Staphylococcal phosphatidylglycerol antigens activate human T cells via CD1a. Nat Immunol. 2023 Jan;24(1):110-122. | ||||
| REF 5 | CD1a selectively captures endogenous cellular lipids that broadly block T cell response. J Exp Med. 2021 Jul 5;218(7):e20202699. | ||||
| REF 6 | Crystal structure of CD1a in complex with a sulfatide self antigen at a resolution of 2.15 A. Nat Immunol. 2003 Aug;4(8):808-15. | ||||
| REF 7 | Molecular mechanism of lipopeptide presentation by CD1a. Immunity. 2005 Feb;22(2):209-19. | ||||
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