Target Binding Site Detail
Target General Information | Top | ||||
---|---|---|---|---|---|
Target ID | T10491 | Target Info | |||
Target Name | C-X-C chemokine receptor type 7 (ACKR3) | ||||
Synonyms | RDC1; RDC-1; Gprotein coupled receptor RDC1 homolog; Gprotein coupled receptor 159; GPR159; G-protein coupled receptor RDC1 homolog; G-protein coupled receptor 159; Chemokine orphan receptor 1; CXCR7; CXCR-7; CXC-R7; CXC chemokine receptor type 7; CMKOR1; Atypical chemokine receptor 3 | ||||
Target Type | Preclinical Target | ||||
Gene Name | ACKR3 | ||||
Biochemical Class | GPCR rhodopsin | ||||
UniProt ID |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | Cholesterol | Ligand Info | |||
Canonical SMILES | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C | ||||
InChI | 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | ||||
InChIKey | HVYWMOMLDIMFJA-DPAQBDIFSA-N | ||||
PubChem Compound ID | 5997 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 7SK4 Cryo-EM structure of ACKR3 in complex with chemokine N-terminal mutant CXCL12_LRHQ, an intracellular Fab, and an extracellular Fab | ||||||
Method | Electron microscopy | Resolution | 3.30 Å | Mutation | Yes | [1] |
PDB Sequence |
IVVDTVMCPN
36 MPNKSVLLYT46 LSFIYIFIFV56 IGMIANSVVV66 WVNIQAKTTG76 YDTHCYILNL 86 AIADLWVVLT96 IPVWVVSLVQ106 HNQWPMGELT116 CKVTHLIFSI126 NLFGSIFFLT 136 CMSVDRYLSI146 TYFTNTPSSR156 KKMVRRVVCI166 LVWLLAFCVS176 LPDTYYLKTV 186 TSASNNETYC196 RSFYPEHSIK206 EWLIGMELVS216 VVLGFAVPFS226 IIAVFYFLLA 236 RAISASSDQE246 KHSSRKIIFS256 YVVVFLVCWL266 PYHVAVLLDI276 FSILHYIPFT 286 CRLEHALFTA296 LHVTQCLSLV306 HCCVNPVLYS316 FINRNYRYEL326 MKAFI |
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|
CYS81
4.663
TYR82
4.655
LEU84
3.394
ASN85
2.776
ILE88
2.397
TRP92
2.904
LEU122
3.649
ILE123
2.884
ILE126
2.619
ASN127
2.580
ILE132
4.746
PHE133
2.474
THR136
2.618
CYS137
2.530
VAL140
2.844
LEU144
2.554
|
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PDB ID: 7SK7 Cryo-EM structure of human ACKR3 in complex with CXCL12, a small molecule partial agonist CCX662, and an extracellular Fab | ||||||
Method | Electron microscopy | Resolution | 3.30 Å | Mutation | No | [1] |
PDB Sequence |
CIVVDTVMCP
35 NMPNKSVLLY45 TLSFIYIFIF55 VIGMIANSVV65 VWVNIQHCYI83 LNLAIADLWV 93 VLTIPVWVVS103 LVQHNQWPMG113 ELTCKVTHLI123 FSINLFGSIF133 FLTCMSVDRY 143 LSITYRKKMV160 RRVVCILVWL170 LAFCVSLPDT180 YYLKTVTSAS190 NNETYCRSFY 200 PEHSIKEWLI210 GMELVSVVLG220 FAVPFSIIAV230 FYFLLARSRK252 IIFSYVVVFL 262 VCWLPYHVAV272 LLDIFSILHY282 IPFTCRLEHA292 LFTALHVTQC302 LSLVHCCVNP 312 VLYSFIN
|
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PDB ID: 7SK8 Cryo-EM structure of human ACKR3 in complex with CXCL12, a small molecule partial agonist CCX662, an extracellular Fab, and an intracellular Fab | ||||||
Method | Electron microscopy | Resolution | 3.30 Å | Mutation | No | [1] |
PDB Sequence |
CIVVDTVMCP
35 NMPNKSVLLY45 TLSFIYIFIF55 VIGMIANSVV65 VWVNIQAKTT75 GYDTHCYILN 85 LAIADLWVVL95 TIPVWVVSLV105 QHNQWPMGEL115 TCKVTHLIFS125 INLFGSIFFL 135 TCMSVDRYLS145 ITYFTNTPSS155 RKKMVRRVVC165 ILVWLLAFCV175 SLPDTYYLKT 185 VTSASNNETY195 CRSFYPEHSI205 KEWLIGMELV215 SVVLGFAVPF225 SIIAVFYFLL 235 ARAISASSDQ245 EKHSSRKIIF255 SYVVVFLVCW265 LPYHVAVLLD275 IFSILHYIPF 285 TCRLEHALFT295 ALHVTQCLSL305 VHCCVNPVLY315 SFINRNYRYE325 LMKAFI |
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|
VAL42
3.793
LEU43
2.428
THR46
2.802
LEU47
3.395
ILE50
2.457
CYS81
3.889
TYR82
4.409
LEU84
2.928
ASN85
2.717
ILE88
2.582
TRP92
2.548
VAL119
4.861
LEU122
2.712
ILE123
2.764
ILE126
2.339
ASN127
2.685
ILE132
4.250
PHE133
2.623
THR136
2.398
CYS137
2.361
VAL140
2.258
LEU144
2.755
TYR148
2.871
PHE149
2.087
VAL160
2.497
ARG162
4.804
VAL164
2.313
CYS165
4.361
ILE166
3.891
LEU167
4.540
VAL168
4.385
TRP169
2.903
LEU171
2.380
PHE173
2.961
CYS174
2.671
VAL175
2.335
PRO178
3.276
SER204
3.222
GLU207
2.286
TRP208
2.568
GLY211
3.052
MET212
2.836
VAL215
2.616
LEU219
2.763
VAL223
2.291
PRO224
2.903
ILE227
2.792
SER250
2.989
LYS252
2.309
ILE253
2.207
SER256
3.325
VAL260
3.510
VAL263
2.839
CYS264
3.763
LEU266
4.517
PRO267
2.275
ALA271
4.901
HIS291
3.372
ALA292
2.377
LEU293
4.735
THR295
2.623
ALA296
2.236
VAL299
2.730
THR300
2.608
CYS302
3.079
LEU303
2.426
VAL306
2.582
CYS309
4.496
VAL310
2.291
VAL313
2.359
LEU314
2.569
ILE318
2.289
|
|||||
PDB ID: 7SK9 Cryo-EM structure of human ACKR3 in complex with a small molecule partial agonist CCX662, and an intracellular Fab | ||||||
Method | Electron microscopy | Resolution | 3.70 Å | Mutation | No | [1] |
PDB Sequence |
KSVLLYTLSF
49 IYIFIFVIGM59 IANSVVVWVN69 IQAKTTGYDT79 HCYILNLAIA89 DLWVVLTIPV 99 WVVSLVQHNQ109 WPMGELTCKV119 THLIFSINLF129 GSIFFLTCMS139 VDRYLSITYF 149 TNTPSSRKKM159 VRRVVCILVW169 LLAFCVSLPD179 TYYLKTVYCR197 SFYPEHSIKE 207 WLIGMELVSV217 VLGFAVPFSI227 IAVFYFLLAR237 AISASSDQEK247 HSSRKIIFSY 257 VVVFLVCWLP267 YHVAVLLDIF277 SILHYIPFTC287 RLEHALFTAL297 HVTQCLSLVH 307 CCVNPVLYSF317 INRNYRYELM327 KA
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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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:82 or .A:84 or .A:85 or .A:88 or .A:92 or .A:119 or .A:122 or .A:123 or .A:126 or .A:127 or .A:132 or .A:133 or .A:136 or .A:137 or .A:140 or .A:144 or .A:148 or .A:149 or .A:156 or .A:160 or .A:162 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171 or .A:173 or .A:219 or .A:223 or .A:224 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR82
4.603
LEU84
3.341
ASN85
2.770
ILE88
2.242
TRP92
2.394
VAL119
4.967
LEU122
4.107
ILE123
2.665
ILE126
2.537
ASN127
3.451
ILE132
4.734
PHE133
2.992
THR136
2.818
CYS137
2.750
VAL140
2.194
LEU144
2.665
TYR148
2.617
|
|||||
PDB ID: 7SK3 Cryo-EM structure of ACKR3 in complex with CXCL12, an intracellular Fab, and an extracellular Fab | ||||||
Method | Electron microscopy | Resolution | 3.80 Å | Mutation | No | [1] |
PDB Sequence |
CIVVDTVMCP
35 NMPNKSVLLY45 TLSFIYIFIF55 VIGMIANSVV65 VWVNIQAKTT75 GYDTHCYILN 85 LAIADLWVVL95 TIPVWVVSLV105 QHNQWPMGEL115 TCKVTHLIFS125 INLFGSIFFL 135 TCMSVDRYLS145 ITYFTNTPSS155 RKKMVRRVVC165 ILVWLLAFCV175 SLPDTYYLKT 185 VTSASNNETY195 CRSFYPEHSI205 KEWLIGMELV215 SVVLGFAVPF225 SIIAVFYFLL 235 ARAISASSDQ245 EKHSSRKIIF255 SYVVVFLVCW265 LPYHVAVLLD275 IFSILHYIPF 285 TCRLEHALFT295 ALHVTQCLSL305 VHCCVNPVLY315 SFINRNYRYE325 LMKA |
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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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:53 or .A:54 or .A:57 or .A:66 or .A:70 or .A:73 or .A:81 or .A:82 or .A:84 or .A:85 or .A:88 or .A:91 or .A:92 or .A:95 or .A:122 or .A:123 or .A:126 or .A:127 or .A:132 or .A:133 or .A:136 or .A:137 or .A:140 or .A:144 or .A:148 or .A:149 or .A:156 or .A:160 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171 or .A:173 or .A:174 or .A:175 or .A:178 or .A:203 or .A:204 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:219 or .A:223 or .A:224 or .A:227 or .A:250 or .A:252 or .A:253 or .A:256 or .A:260 or .A:262 or .A:263 or .A:264 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:288 or .A:289 or .A:291 or .A:292 or .A:293 or .A:295 or .A:296 or .A:299 or .A:300 or .A:302 or .A:303 or .A:306 or .A:307 or .A:309 or .A:310 or .A:313 or .A:314 or .A:318; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL42
3.153
LEU43
3.232
THR46
2.785
LEU47
2.404
ILE50
2.266
PHE53
4.271
ILE54
2.271
ILE57
4.263
VAL66
3.718
ILE70
2.310
LYS73
4.092
CYS81
3.053
TYR82
4.392
LEU84
2.237
ASN85
2.255
ILE88
2.308
LEU91
2.297
TRP92
2.249
LEU95
2.874
LEU122
3.595
ILE123
2.383
ILE126
2.371
ASN127
2.942
ILE132
4.636
PHE133
2.101
THR136
2.346
CYS137
2.783
VAL140
2.336
LEU144
3.100
TYR148
3.167
PHE149
2.620
ARG156
3.953
VAL160
2.278
ARG162
3.442
VAL163
4.631
VAL164
2.495
CYS165
3.055
ILE166
3.661
LEU167
3.311
VAL168
4.407
TRP169
2.589
LEU171
3.185
PHE173
3.712
CYS174
4.357
VAL175
2.870
PRO178
2.304
HIS203
4.965
SER204
2.637
GLU207
2.192
TRP208
2.510
GLY211
2.778
MET212
2.868
VAL215
2.518
LEU219
2.377
VAL223
2.883
PRO224
3.827
ILE227
3.260
SER250
4.760
LYS252
3.476
ILE253
2.411
SER256
2.581
VAL260
2.942
LEU262
4.930
VAL263
2.509
CYS264
3.328
LEU266
2.302
PRO267
2.350
VAL270
2.773
ALA271
3.495
LEU274
3.319
ARG288
3.710
LEU289
3.444
HIS291
4.945
ALA292
2.947
LEU293
2.864
THR295
2.501
ALA296
2.379
VAL299
2.276
THR300
2.945
CYS302
2.249
LEU303
2.267
VAL306
2.342
HIS307
4.664
CYS309
4.288
VAL310
2.306
VAL313
2.300
LEU314
2.281
ILE318
2.673
|
|||||
PDB ID: 7SK5 Cryo-EM structure of ACKR3 in complex with CXCL12 and an intracellular Fab | ||||||
Method | Electron microscopy | Resolution | 4.00 Å | Mutation | No | [1] |
PDB Sequence |
VVDTVMCPNM
37 PNKSVLLYTL47 SFIYIFIFVI57 GMIANSVVVW67 VNIQAKTTGY77 DTHCYILNLA 87 IADLWVVLTI97 PVWVVSLVQH107 NQWPMGELTC117 KVTHLIFSIN127 LFGSIFFLTC 137 MSVDRYLSIT147 YFTNTPSSRK157 KMVRRVVCIL167 VWLLAFCVSL177 PDTYYLKTVT 187 SNNETYCRSF199 YPEHSIKEWL209 IGMELVSVVL219 GFAVPFSIIA229 VFYFLLARAI 239 SASSDQEKHS249 SRKIIFSYVV259 VFLVCWLPYH269 VAVLLDIFSI279 LHYIPFTCRL 289 EHALFTALHV299 TQCLSLVHCC309 VNPVLYSFIN319 RNYRYELMKA329 |
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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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:66 or .A:70 or .A:73 or .A:81 or .A:82 or .A:84 or .A:85 or .A:88 or .A:92 or .A:122 or .A:123 or .A:126 or .A:127 or .A:133 or .A:136 or .A:137 or .A:140 or .A:144 or .A:148 or .A:149 or .A:156 or .A:160 or .A:162 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171 or .A:173 or .A:174 or .A:175 or .A:178 or .A:204 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:219 or .A:223 or .A:224 or .A:227 or .A:250 or .A:252 or .A:253 or .A:256 or .A:260 or .A:263 or .A:264 or .A:267 or .A:291 or .A:292 or .A:295 or .A:296 or .A:299 or .A:300 or .A:303 or .A:306 or .A:310 or .A:313 or .A:314 or .A:318 or .A:143 or .A:144 or .A:147 or .A:148 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL66
3.717
ILE70
2.553
LYS73
3.610
CYS81
3.163
TYR82
4.221
LEU84
2.275
ASN85
2.049
ILE88
2.302
TRP92
2.274
LEU122
4.567
ILE123
2.416
ILE126
3.568
ASN127
3.035
PHE133
2.146
THR136
2.851
CYS137
3.454
VAL140
2.552
LEU144
2.877
TYR148
3.934
PHE149
2.705
ARG156
4.392
VAL160
2.602
ARG162
2.975
VAL164
2.433
CYS165
2.781
ILE166
2.776
LEU167
3.781
VAL168
4.963
TRP169
2.701
LEU171
3.399
PHE173
4.017
CYS174
3.226
VAL175
2.791
PRO178
2.673
SER204
4.267
GLU207
2.972
TRP208
2.797
GLY211
3.357
MET212
2.310
VAL215
2.619
LEU219
2.265
VAL223
2.461
PRO224
3.386
ILE227
2.655
SER250
3.991
LYS252
2.783
ILE253
2.492
SER256
2.618
VAL260
2.574
VAL263
2.463
CYS264
3.680
PRO267
3.069
HIS291
4.084
ALA292
3.266
THR295
2.825
ALA296
2.368
VAL299
2.816
THR300
2.786
LEU303
2.630
VAL306
3.163
VAL310
2.239
VAL313
3.058
LEU314
2.175
ILE318
3.255
TYR143
3.133
LEU144
2.877
THR147
4.589
TYR148
2.251
PHE231
3.943
|
References | Top | ||||
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REF 1 | Structures of atypical chemokine receptor 3 reveal the basis for its promiscuity and signaling bias. Sci Adv. 2022 Jul 15;8(28):eabn8063. |
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