3OE6
Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | C-X-C chemokine receptor type 4, Lysozyme Chimera | polymer | 508 | 57537.4 | 1 | UniProt (P61073) UniProt (P00720) Pfam (PF12109) Pfam (PF00001) Pfam (PF00959) | 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 | B (A) | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate | non-polymer | 406.7 | 1 | Chemie (ITD) | |||
| 3 | C, D, E (A) | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate | non-polymer | 356.5 | 3 | Chemie (OLC) | |||
| 4 | F (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) |
Sequence modifications
A: 2 - 229 (UniProt: P61073)
A: 1002 - 1161 (UniProt: P00720)
A: 230 - 325 (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 326 | - | expression tag |
| Arg 327 | - | expression tag |
| Pro 328 | - | expression tag |
| Leu 329 | - | expression tag |
| Glu 330 | - | expression tag |
| Val 331 | - | expression tag |
| Leu 332 | - | expression tag |
| Phe 333 | - | expression tag |
| Gln 334 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 57537.4 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1568.4 | |
| All* | Total formula weight | 59105.8 |
