3ODU
The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003796 | molecular_function | lysozyme activity |
| A | 0004930 | molecular_function | G protein-coupled receptor activity |
| A | 0007186 | biological_process | G protein-coupled receptor signaling pathway |
| A | 0009253 | biological_process | peptidoglycan catabolic process |
| A | 0016020 | cellular_component | membrane |
| A | 0016798 | molecular_function | hydrolase activity, acting on glycosyl bonds |
| A | 0016998 | biological_process | cell wall macromolecule catabolic process |
| A | 0019955 | molecular_function | cytokine binding |
| A | 0030430 | cellular_component | host cell cytoplasm |
| A | 0031640 | biological_process | killing of cells of another organism |
| A | 0042742 | biological_process | defense response to bacterium |
| A | 0044659 | biological_process | viral release from host cell by cytolysis |
| B | 0003796 | molecular_function | lysozyme activity |
| B | 0004930 | molecular_function | G protein-coupled receptor activity |
| B | 0007186 | biological_process | G protein-coupled receptor signaling pathway |
| B | 0009253 | biological_process | peptidoglycan catabolic process |
| B | 0016020 | cellular_component | membrane |
| B | 0016798 | molecular_function | hydrolase activity, acting on glycosyl bonds |
| B | 0016998 | biological_process | cell wall macromolecule catabolic process |
| B | 0019955 | molecular_function | cytokine binding |
| B | 0030430 | cellular_component | host cell cytoplasm |
| B | 0031640 | biological_process | killing of cells of another organism |
| B | 0042742 | biological_process | defense response to bacterium |
| B | 0044659 | biological_process | viral release from host cell by cytolysis |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE ITD A 1500 |
| Chain | Residue |
| A | TRP94 |
| A | HOH1720 |
| A | ASP97 |
| A | TYR116 |
| A | ARG183 |
| A | ILE185 |
| A | CYS186 |
| A | ASP187 |
| A | GLU288 |
| A | HOH1629 |
| site_id | AC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE ITD B 1500 |
| Chain | Residue |
| B | TRP94 |
| B | ASP97 |
| B | TYR116 |
| B | ARG183 |
| B | CYS186 |
| B | ASP187 |
| B | GLU288 |
| B | HOH1642 |
| B | HOH1685 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE OLC A 1600 |
| Chain | Residue |
| A | PHE104 |
| A | PHE107 |
| A | LEU108 |
| B | PHE107 |
| site_id | AC4 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE OLC B 1601 |
| Chain | Residue |
| B | THR51 |
| B | LEU58 |
| B | VAL59 |
| B | VAL62 |
| B | PRO299 |
| B | ILE300 |
| B | TYR302 |
| B | ALA303 |
| B | HOH1751 |
| site_id | AC5 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE OLC B 1602 |
| Chain | Residue |
| B | ILE270 |
| site_id | AC6 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE OLC A 1603 |
| Chain | Residue |
| A | GLN200 |
| A | PHE201 |
| A | ILE204 |
| A | ILE209 |
| A | ASP262 |
| A | SER263 |
| A | LEU266 |
| A | HIS281 |
| B | VAL198 |
| site_id | AC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE OLC A 1604 |
| Chain | Residue |
| A | LEU120 |
| A | VAL124 |
| A | HIS203 |
| A | ILE204 |
| A | GLY207 |
| A | ILE209 |
| A | PHE248 |
| A | TYR256 |
| A | SER260 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE OLA B 1605 |
| Chain | Residue |
| B | ILE39 |
| B | THR43 |
| B | SER46 |
| B | TYR103 |
| site_id | AC9 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE OLA B 1606 |
| Chain | Residue |
| A | VAL198 |
| B | VAL196 |
| B | GLN200 |
| B | PHE201 |
| B | ILE204 |
| B | ILE209 |
| B | ASP262 |
| B | SER263 |
| B | LEU266 |
| site_id | BC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE OLA B 1607 |
| Chain | Residue |
| B | ARG70 |
| B | LEU78 |
| B | HIS79 |
| B | TYR157 |
| B | TRP161 |
| B | LEU165 |
| site_id | BC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE OLA B 1608 |
| Chain | Residue |
| B | ALA250 |
| B | CYS251 |
| B | LEU290 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE OLA B 1609 |
| Chain | Residue |
| B | LEU120 |
| B | HIS203 |
| B | ILE204 |
| B | LEU208 |
| B | TYR256 |
| B | SER260 |
| site_id | BC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE OLA A 1610 |
| Chain | Residue |
| A | ALA100 |
| A | TYR103 |
Functional Information from PROSITE/UniProt
| site_id | PS00237 |
| Number of Residues | 17 |
| Details | G_PROTEIN_RECEP_F1_1 G-protein coupled receptors family 1 signature. SSVwILAFISLDRYLaI |
| Chain | Residue | Details |
| A | SER122-ILE138 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 48 |
| Details | TRANSMEM: Helical; Name=1 => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | ILE39-MET63 | |
| B | ILE39-MET63 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 72 |
| Details | TOPO_DOM: Cytoplasmic => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | GLY64-ARG77 | |
| A | SER131-LYS154 | |
| B | GLY64-ARG77 | |
| B | SER131-LYS154 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 42 |
| Details | TRANSMEM: Helical; Name=2 => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | LEU78-VAL99 | |
| B | LEU78-VAL99 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 100 |
| Details | TOPO_DOM: Extracellular => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | ALA100-LYS110 | |
| A | ALA175-TRP195 | |
| A | ASP262-LYS282 | |
| B | ALA100-LYS110 | |
| B | ALA175-TRP195 | |
| B | ASP262-LYS282 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 38 |
| Details | TRANSMEM: Helical; Name=3 => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | ALA111-ILE130 | |
| B | ALA111-ILE130 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 38 |
| Details | TRANSMEM: Helical; Name=4 => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | VAL155-PHE174 | |
| B | VAL155-PHE174 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 40 |
| Details | TRANSMEM: Helical; Name=5 => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | VAL196-LEU216 | |
| B | VAL196-LEU216 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 38 |
| Details | TRANSMEM: Helical; Name=6 => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | VAL242-ILE261 | |
| B | VAL242-ILE261 |
| site_id | SWS_FT_FI9 |
| Number of Residues | 38 |
| Details | TRANSMEM: Helical; Name=7 => ECO:0000269|PubMed:20929726 |
| Chain | Residue | Details |
| A | TRP283-TYR302 | |
| B | TRP283-TYR302 |
| site_id | SWS_FT_FI10 |
| Number of Residues | 2 |
| Details | SITE: Chemokine binding |
| Chain | Residue | Details |
| A | ASP171 | |
| B | ASP171 |
| site_id | SWS_FT_FI11 |
| Number of Residues | 2 |
| Details | SITE: Chemokine binding => ECO:0000269|PubMed:20929726, ECO:0000305|PubMed:10825158 |
| Chain | Residue | Details |
| A | GLU288 | |
| B | GLU288 |
| site_id | SWS_FT_FI12 |
| Number of Residues | 4 |
| Details | MOD_RES: Sulfotyrosine; partial => ECO:0000269|PubMed:18834145 |
| Chain | Residue | Details |
| A | TYR7 | |
| A | TYR12 | |
| B | TYR7 | |
| B | TYR12 |
| site_id | SWS_FT_FI13 |
| Number of Residues | 2 |
| Details | MOD_RES: Sulfotyrosine => ECO:0000269|PubMed:12034737, ECO:0000269|PubMed:16725153, ECO:0000269|PubMed:18834145 |
| Chain | Residue | Details |
| A | TYR21 | |
| B | TYR21 |
| site_id | SWS_FT_FI14 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:18669648 |
| Chain | Residue | Details |
| A | SER319 | |
| B | SER319 |
| site_id | SWS_FT_FI15 |
| Number of Residues | 2 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10756055 |
| Chain | Residue | Details |
| A | ASN11 | |
| B | ASN11 |
| site_id | SWS_FT_FI16 |
| Number of Residues | 2 |
| Details | CARBOHYD: O-linked (Xyl...) (chondroitin sulfate) serine => ECO:0000269|PubMed:12034737 |
| Chain | Residue | Details |
| A | SER18 | |
| B | SER18 |
| site_id | SWS_FT_FI17 |
| Number of Residues | 2 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255 |
| Chain | Residue | Details |
| A | ASN176 | |
| B | ASN176 |
