Structure of PDB 8u4s Chain C Binding Site BS04

Receptor Information
>8u4s Chain C (length=284) Species: 6100,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMT
DKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVSLYSS
VLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFI
FANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIII
SKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQG
CEFENTVHKWISITEALAFFHCCLNPILYAFLGA
Ligand information
Ligand IDD21
InChIInChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
InChIKeyOPVZUEPSMJNLOM-PGUFJCEWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
ACDLabs 12.01CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC37 H71 O8 P
Name(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
ChEMBL
DrugBank
ZINC
PDB chain8u4s Chain G Residue 702 [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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PDB8u4s Structural insights into CXCR4 modulation and oligomerization
Resolution3.35 Å
Binding residue
(original residue number in PDB)		K282 W283 I286
Binding residue
(residue number reindexed from 1)		K259 W260 I263
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001618 virus receptor activity
GO:0003674 molecular_function
GO:0003779 actin binding
GO:0004930 G protein-coupled 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:0019955 cytokine binding
GO:0019957 C-C chemokine binding
GO:0031625 ubiquitin protein ligase binding
GO:0032027 myosin light chain binding
GO:0036094 small molecule binding
GO:0038147 C-X-C motif chemokine 12 receptor activity
GO:0043130 ubiquitin binding
Biological Process
GO:0001666 response to hypoxia
GO:0001764 neuron migration
GO:0002064 epithelial cell development
GO:0002407 dendritic cell chemotaxis
GO:0006091 generation of precursor metabolites and energy
GO:0006915 apoptotic process
GO:0006954 inflammatory response
GO:0006955 immune response
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0007420 brain development
GO:0008038 neuron recognition
GO:0008218 bioluminescence
GO:0009615 response to virus
GO:0014070 response to organic cyclic compound
GO:0014823 response to activity
GO:0016477 cell migration
GO:0019722 calcium-mediated signaling
GO:0022008 neurogenesis
GO:0022029 telencephalon cell migration
GO:0030155 regulation of cell adhesion
GO:0030335 positive regulation of cell migration
GO:0035470 positive regulation of vascular wound healing
GO:0038160 CXCL12-activated CXCR4 signaling pathway
GO:0043067 regulation of programmed cell death
GO:0043217 myelin maintenance
GO:0045446 endothelial cell differentiation
GO:0046718 symbiont entry into host cell
GO:0048714 positive regulation of oligodendrocyte differentiation
GO:0050769 positive regulation of neurogenesis
GO:0050792 regulation of viral process
GO:0050920 regulation of chemotaxis
GO:0050921 positive regulation of chemotaxis
GO:0050965 detection of temperature stimulus involved in sensory perception of pain
GO:0050966 detection of mechanical stimulus involved in sensory perception of pain
GO:0051924 regulation of calcium ion transport
GO:0060048 cardiac muscle contraction
GO:0060326 cell chemotaxis
GO:0061154 endothelial tube morphogenesis
GO:0070098 chemokine-mediated signaling pathway
GO:0071345 cellular response to cytokine stimulus
GO:0071466 cellular response to xenobiotic stimulus
GO:0120162 positive regulation of cold-induced thermogenesis
GO:1901327 response to tacrolimus
GO:1903861 positive regulation of dendrite extension
GO:1904018 positive regulation of vasculature development
GO:1905322 positive regulation of mesenchymal stem cell migration
GO:1990478 response to ultrasound
GO:2000448 positive regulation of macrophage migration inhibitory factor signaling pathway
Cellular Component
GO:0005575 cellular_component
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005768 endosome
GO:0005769 early endosome
GO:0005770 late endosome
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0031252 cell leading edge
GO:0031410 cytoplasmic vesicle
GO:0032991 protein-containing complex
GO:0070062 extracellular exosome
GO:0070161 anchoring junction

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8u4s, PDBe:8u4s, PDBj:8u4s
PDBsum8u4s
PubMed
UniProtP42212|GFP_AEQVI Green fluorescent protein (Gene Name=GFP);
P61073|CXCR4_HUMAN C-X-C chemokine receptor type 4 (Gene Name=CXCR4)

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