Structure of PDB 7vl9 Chain R Binding Site BS01

Receptor Information
>7vl9 Chain R (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYGDATPCQKVNERAFGAQLLPPLYSLVFVIGLVGNILVVLVLVQYKRLK
NMTSIYLLNLAISDLLFLFTLPFWIDYKLKDDWVFGDAMCKILSGFYYTG
LYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIIIWALAILASM
PGLYFSKTQWEFTHHTCSLHFPHESLREWKLFQALKLNLFGLVLPLLVMI
ICYTGIIKILLRRPNEKKSKAVRLIFVIMIIFFLFWTPYNLTILISVFQD
FLFTHECEQSRHLDLAVQVTEVIAYTHCCVNPVIYAFVGERFRKYLRQLF
HR
Ligand information
Ligand IDCLR
InChIInChI=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
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7vl9 Chain R Residue 401 [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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PDB7vl9 Identification and mechanism of G protein-biased ligands for chemokine receptor CCR1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N75 F112 W158
Binding residue
(residue number reindexed from 1)		N59 F96 W142
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004435 phosphatidylinositol phospholipase C activity
GO:0004930 G protein-coupled receptor activity
GO:0004950 chemokine receptor activity
GO:0005515 protein binding
GO:0016493 C-C chemokine receptor activity
GO:0019957 C-C chemokine binding
GO:0035717 chemokine (C-C motif) ligand 7 binding
GO:0071791 chemokine (C-C motif) ligand 5 binding
Biological Process
GO:0002407 dendritic cell chemotaxis
GO:0002548 monocyte chemotaxis
GO:0006816 calcium ion transport
GO:0006874 intracellular calcium ion homeostasis
GO:0006887 exocytosis
GO:0006935 chemotaxis
GO:0006954 inflammatory response
GO:0006955 immune response
GO:0007155 cell adhesion
GO:0007166 cell surface receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007187 G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0007267 cell-cell signaling
GO:0009611 response to wounding
GO:0010629 negative regulation of gene expression
GO:0019221 cytokine-mediated signaling pathway
GO:0019722 calcium-mediated signaling
GO:0030335 positive regulation of cell migration
GO:0030502 negative regulation of bone mineralization
GO:0045672 positive regulation of osteoclast differentiation
GO:0051928 positive regulation of calcium ion transport
GO:0060326 cell chemotaxis
GO:0070098 chemokine-mediated signaling pathway
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0090026 positive regulation of monocyte chemotaxis
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7vl9, PDBe:7vl9, PDBj:7vl9
PDBsum7vl9
PubMed34949837
UniProtP32246|CCR1_HUMAN C-C chemokine receptor type 1 (Gene Name=CCR1)

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