3ODU
The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | C-X-C chemokine receptor type 4, Lysozyme Chimera | polymer | 502 | 56962.8 | 2 | UniProt (P61073) UniProt (P00720) Pfam (PF12109) Pfam (PF00001) Pfam (PF00959) In PDB | Homo Sapiens | CXC-R4, CXCR-4, Stromal cell-derived factor 1 receptor, SDF-1 receptor, Fusin, Leukocyte-derived seven transmembrane domain receptor, LESTR, LCR1, FB22, NPYRL, HM89, Lysis protein, Muramidase, Endolysin |
| 2 | A, B | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate | non-polymer | 406.7 | 2 | Chemie (ITD) | |||
| 3 | A, B | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate | non-polymer | 356.5 | 5 | Chemie (OLC) | |||
| 4 | A, B | OLEIC ACID | non-polymer | 282.5 | 6 | Chemie (OLA) | |||
| 5 | water | water | 18.0 | 142 | Chemie (HOH) |
Sequence modifications
A, B: 2 - 229 (UniProt: P61073)
A, B: 1002 - 1161 (UniProt: P00720)
A, B: 230 - 319 (UniProt: P61073)
| PDB | External Database | Details |
|---|---|---|
| Asp -9 | - | expression tag |
| Tyr -8 | - | expression tag |
| Lys -7 | - | expression tag |
| Asp -6 | - | expression tag |
| Asp -5 | - | expression tag |
| Asp -4 | - | expression tag |
| Asp -3 | - | expression tag |
| Ala -2 | - | expression tag |
| Gly -1 | - | expression tag |
| Ala 0 | - | expression tag |
| Pro 1 | - | expression tag |
| Trp 125 | Leu 125 | engineered mutation |
| PDB | External Database | Details |
|---|---|---|
| Thr 1054 | Cys 1054 | engineered mutation |
| Ala 1097 | Cys 1097 | engineered mutation |
| PDB | External Database | Details |
|---|---|---|
| Gly 900 | - | linker |
| Ser 901 | - | linker |
| Gly 1200 | - | linker |
| Ser 1201 | - | linker |
| Gly 320 | - | expression tag |
| Arg 321 | - | expression tag |
| Pro 322 | - | expression tag |
| Leu 323 | - | expression tag |
| Glu 324 | - | expression tag |
| Val 325 | - | expression tag |
| Leu 326 | - | expression tag |
| Phe 327 | - | expression tag |
| Gln 328 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 113925.6 | |
| Non-Polymers* | Number of molecules | 13 |
| Total formula weight | 4290.8 | |
| All* | Total formula weight | 118216.4 |
