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 |