Structure of PDB 7sk8 Chain A Binding Site BS06

Receptor Information
>7sk8 Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTT
GYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFS
INLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCV
SLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPF
SIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLD
IFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINRNYRYE
LMKAFI
Ligand information
Ligand IDGJ9
InChIInChI=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
InChIKeyOROWGUJESLHVQL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2cccnc2c(c1OCCCC(=O)O)N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(CC5)O
ACDLabs 12.01O=C(O)CCCOc1c(C)cc2cccnc2c1N1CCC[NH+](CC1)Cc1csc(n1)N1CCC(O)CC1
CACTVS 3.385Cc1cc2cccnc2c(N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(O)CC5)c1OCCCC(O)=O
FormulaC28 H38 N5 O4 S
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
ChEMBL
DrugBank
ZINC
PDB chain7sk8 Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7sk8 Structures of atypical chemokine receptor 3 reveal the basis for its promiscuity and signaling bias.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y51 W100 S125 L128 F129 I132 W265 Y268 Q301 S304 L305
Binding residue
(residue number reindexed from 1)		Y26 W75 S100 L103 F104 I107 W240 Y243 Q276 S279 L280
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005044 scavenger receptor activity
GO:0005515 protein binding
GO:0015026 coreceptor activity
GO:0016493 C-C chemokine receptor activity
GO:0016494 C-X-C chemokine receptor activity
GO:0019956 chemokine binding
GO:0019957 C-C chemokine binding
GO:0019958 C-X-C chemokine binding
Biological Process
GO:0001525 angiogenesis
GO:0001570 vasculogenesis
GO:0006935 chemotaxis
GO:0006955 immune response
GO:0007155 cell adhesion
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0008285 negative regulation of cell population proliferation
GO:0019722 calcium-mediated signaling
GO:0021557 oculomotor nerve development
GO:0031623 receptor internalization
GO:0060326 cell chemotaxis
GO:0070098 chemokine-mediated signaling pathway
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:1902230 negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage
GO:1905322 positive regulation of mesenchymal stem cell migration
Cellular Component
GO:0005768 endosome
GO:0005769 early endosome
GO:0005886 plasma membrane
GO:0005905 clathrin-coated pit
GO:0009897 external side of plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0055037 recycling endosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7sk8, PDBe:7sk8, PDBj:7sk8
PDBsum7sk8
PubMed35857509
UniProtP25106|ACKR3_HUMAN Atypical chemokine receptor 3 (Gene Name=ACKR3)

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