Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | (1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium | Ligand Info | |||
Canonical SMILES | CC1=CC2=C(C(=C1OCCCC(=O)O)N3CCC[NH+](CC3)CC4=CSC(=N4)N5CCC(CC5)O)N=CC=C2 | ||||
InChI | 1S/C28H37N5O4S/c1-20-17-21-5-2-9-29-25(21)26(27(20)37-16-3-6-24(35)36)32-11-4-10-31(14-15-32)18-22-19-38-28(30-22)33-12-7-23(34)8-13-33/h2,5,9,17,19,23,34H,3-4,6-8,10-16,18H2,1H3,(H,35,36)/p+1 | ||||
InChIKey | OROWGUJESLHVQL-UHFFFAOYSA-O | ||||
PubChem Compound ID | 164575505 |
Drug Binding Sites of Target | Top | |||||
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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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TYR51
2.597
ILE97
4.109
TRP100
2.710
SER103
2.764
LEU104
3.256
ASN108
2.583
TRP110
4.039
HIS121
2.175
PHE124
2.221
SER125
2.422
LEU128
2.217
PHE129
3.006
ILE132
2.450
|
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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 |
|||||
|
TYR51
2.403
ILE97
4.606
TRP100
2.317
SER103
2.304
LEU104
3.157
ASN108
3.310
TRP110
3.725
HIS121
2.658
PHE124
2.674
SER125
2.311
LEU128
2.594
PHE129
2.769
ILE132
2.455
|
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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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TYR51
2.592
ILE97
4.322
TRP100
2.395
VAL101
4.696
SER103
3.465
LEU104
2.395
ASN108
3.075
TRP110
4.619
HIS121
2.660
PHE124
2.630
SER125
2.368
LEU128
2.432
PHE129
2.679
|
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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