Structure of PDB 1u4l Chain A Binding Site BS01

Receptor Information

>1u4l Chain A (length=67) Species: 9606 (Homo sapiens)

PYSSDTTPCCFAYIARPLPRAHIKEYFYTSGKCSNPAVVFVTRKNRQVCA
NPEKKWVREYINSLEMS

Ligand information

• Ligand ID: SGN
• InChI: InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1
• InChIKey: DQTRACMFIGDHSN-UKFBFLRUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
  CACTVS 3.341: O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
  ACDLabs 10.04: O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O
  CACTVS 3.341: O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
• Formula: C6 H13 N O11 S2
• Name: 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
  N,O6-DISULFO-GLUCOSAMINE;
  6-O-sulfo-N-sulfo-alpha-D-glucosamine;
  2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
  2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
  2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
• DrugBank: DB03959
• PDB chain: 1u4l Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1u4l The X-ray structure of RANTES: heparin-derived disaccharides allows the rational design of chemokine inhibitors.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y3 S31 G32
• Binding residue (residue number reindexed from 1): Y2 S30 G31
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004435 phosphatidylinositol phospholipase C activity
• GO:0004672 protein kinase activity
• GO:0005125 cytokine activity
• GO:0005515 protein binding
• GO:0008009 chemokine activity
• GO:0016004 phospholipase activator activity
• GO:0030298 receptor signaling protein tyrosine kinase activator activity
• GO:0031726 CCR1 chemokine receptor binding
• GO:0031729 CCR4 chemokine receptor binding
• GO:0031730 CCR5 chemokine receptor binding
• GO:0042056 chemoattractant activity
• GO:0042379 chemokine receptor binding
• GO:0042802 identical protein binding
• GO:0042803 protein homodimerization activity
• GO:0046817 chemokine receptor antagonist activity
• GO:0048020 CCR chemokine receptor binding

Biological Process

• GO:0002407 dendritic cell chemotaxis
• GO:0002548 monocyte chemotaxis
• GO:0002676 regulation of chronic inflammatory response
• 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:0007159 leukocyte cell-cell adhesion
• GO:0007186 G protein-coupled receptor signaling pathway
• GO:0007267 cell-cell signaling
• GO:0009615 response to virus
• GO:0009636 response to toxic substance
• GO:0010759 positive regulation of macrophage chemotaxis
• GO:0010820 positive regulation of T cell chemotaxis
• GO:0014911 positive regulation of smooth muscle cell migration
• GO:0030335 positive regulation of cell migration
• GO:0031328 positive regulation of cellular biosynthetic process
• GO:0031584 activation of phospholipase D activity
• GO:0033634 positive regulation of cell-cell adhesion mediated by integrin
• GO:0034097 response to cytokine
• GO:0034112 positive regulation of homotypic cell-cell adhesion
• GO:0034612 response to tumor necrosis factor
• GO:0035689 chemokine (C-C motif) ligand 5 signaling pathway
• GO:0042102 positive regulation of T cell proliferation
• GO:0042119 neutrophil activation
• GO:0042327 positive regulation of phosphorylation
• GO:0043922 negative regulation by host of viral transcription
• GO:0044344 cellular response to fibroblast growth factor stimulus
• GO:0045070 positive regulation of viral genome replication
• GO:0045071 negative regulation of viral genome replication
• GO:0045089 positive regulation of innate immune response
• GO:0045744 negative regulation of G protein-coupled receptor signaling pathway
• GO:0045745 positive regulation of G protein-coupled receptor signaling pathway
• GO:0045785 positive regulation of cell adhesion
• GO:0045948 positive regulation of translational initiation
• GO:0048245 eosinophil chemotaxis
• GO:0048246 macrophage chemotaxis
• GO:0048661 positive regulation of smooth muscle cell proliferation
• GO:0050673 epithelial cell proliferation
• GO:0050679 positive regulation of epithelial cell proliferation
• GO:0050796 regulation of insulin secretion
• GO:0050863 regulation of T cell activation
• GO:0050918 positive chemotaxis
• GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
• GO:0051928 positive regulation of calcium ion transport
• GO:0060326 cell chemotaxis
• GO:0061844 antimicrobial humoral immune response mediated by antimicrobial peptide
• GO:0070098 chemokine-mediated signaling pathway
• GO:0070100 negative regulation of chemokine-mediated signaling pathway
• GO:0070233 negative regulation of T cell apoptotic process
• GO:0070234 positive regulation of T cell apoptotic process
• GO:0071346 cellular response to type II interferon
• GO:0071347 cellular response to interleukin-1
• GO:0071356 cellular response to tumor necrosis factor
• GO:0090026 positive regulation of monocyte chemotaxis
• GO:0097696 cell surface receptor signaling pathway via STAT
• GO:0098586 cellular response to virus
• GO:1904894 positive regulation of receptor signaling pathway via STAT
• GO:2000110 negative regulation of macrophage apoptotic process
• GO:2000406 positive regulation of T cell migration
• GO:2000503 positive regulation of natural killer cell chemotaxis

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0005737 cytoplasm

External links

• PDB: RCSB:1u4l, PDBe:1u4l, PDBj:1u4l
• PDBsum: 1u4l
• PubMed: 15530372
• UniProt: P13501|CCL5_HUMAN C-C motif chemokine 5 (Gene Name=CCL5)