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 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
ACKR3_HUMAN
Ligand General Information  Top
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
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
NMPNKSVLLY
45
TLSFIYIFIF
55
VIGMIANSVV
65
VWVNIQHCYI
83

LNLAIADLWV
93
VLTIPVWVVS
103
LVQHNQWPMG
113
ELTCKVTHLI
123
FSINLFGSIF
133

FLTCMSVDRY
143
LSITYRKKMV
160
RRVVCILVWL
170
LAFCVSLPDT
180
YYLKTVTSAS
190

NNETYCRSFY
200
PEHSIKEWLI
210
GMELVSVVLG
220
FAVPFSIIAV
230
FYFLLARSRK
252

IIFSYVVVFL
262
VCWLPYHVAV
272
LLDIFSILHY
282
IPFTCRLEHA
292
LFTALHVTQC
302

LSLVHCCVNP
312
VLYSFIN
Residue
Distance (Å)
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
Residue
Distance (Å)
ASP179
4.683
CYS196
4.973
SER216
2.424
GLY220
2.498
PHE221
4.106
TRP265
2.704
TYR268
2.234
HIS269
2.001
HIS298
4.701
GLN301
2.575
CYS302
4.789
SER304
3.150
LEU305
2.171
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
NMPNKSVLLY
45
TLSFIYIFIF
55
VIGMIANSVV
65
VWVNIQAKTT
75

GYDTHCYILN
85
LAIADLWVVL
95
TIPVWVVSLV
105
QHNQWPMGEL
115
TCKVTHLIFS
125

INLFGSIFFL
135
TCMSVDRYLS
145
ITYFTNTPSS
155
RKKMVRRVVC
165
ILVWLLAFCV
175

SLPDTYYLKT
185
VTSASNNETY
195
CRSFYPEHSI
205
KEWLIGMELV
215
SVVLGFAVPF
225

SIIAVFYFLL
235
ARAISASSDQ
245
EKHSSRKIIF
255
SYVVVFLVCW
265
LPYHVAVLLD
275

IFSILHYIPF
285
TCRLEHALFT
295
ALHVTQCLSL
305
VHCCVNPVLY
315
SFINRNYRYE
325

LMKAFI
Residue
Distance (Å)
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
Residue
Distance (Å)
ASP179
3.770
CYS196
4.616
SER216
2.693
LEU219
4.961
GLY220
2.985
PHE221
4.623
TRP265
2.688
TYR268
2.187
HIS269
2.866
GLN301
2.450
CYS302
4.454
SER304
2.170
LEU305
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
IYIFIFVIGM
59
IANSVVVWVN
69
IQAKTTGYDT
79
HCYILNLAIA
89

DLWVVLTIPV
99
WVVSLVQHNQ
109
WPMGELTCKV
119
THLIFSINLF
129
GSIFFLTCMS
139

VDRYLSITYF
149
TNTPSSRKKM
159
VRRVVCILVW
169
LLAFCVSLPD
179
TYYLKTVYCR
197

SFYPEHSIKE
207
WLIGMELVSV
217
VLGFAVPFSI
227
IAVFYFLLAR
237
AISASSDQEK
247

HSSRKIIFSY
257
VVVFLVCWLP
267
YHVAVLLDIF
277
SILHYIPFTC
287
RLEHALFTAL
297

HVTQCLSLVH
307
CCVNPVLYSF
317
INRNYRYELM
327
KA
Residue
Distance (Å)
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
Residue
Distance (Å)
ILE132
2.526
ASP179
4.063
SER216
2.359
GLY220
3.394
PHE221
3.723
TRP265
2.923
TYR268
2.258
HIS269
2.336
HIS298
3.736
GLN301
2.499
CYS302
4.503
SER304
2.312
LEU305
2.205
References  Top
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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