22XC
Structure of CXCR4 in complex with a de-novo designed mini-protein antagonist
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, D (A, B, D) | dCX001 binder antagonist | polymer | 87 | 9994.7 | 3 | synthetic construct | ||
| 2 | C, E, F (C, G, R) | C-X-C chemokine receptor type 4 | polymer | 408 | 45688.9 | 3 | UniProt (P61073) Pfam (PF12109) Pfam (PF00001) | Homo sapiens (human) | CXC-R4,CXCR-4,FB22,Fusin,HM89,LCR1,Leukocyte-derived seven transmembrane domain receptor,LESTR,Lipopolysaccharide-associated protein 3,LAP-3,LPS-associated protein 3,NPYRL,Stromal cell-derived factor 1 receptor,SDF-1 receptor |
| 3 | G, I, K (C, G, R) | CHOLESTEROL | non-polymer | 386.7 | 3 | Chemie (CLR) PubChem (5997) | |||
| 4 | H, J, L (C, G, R) | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate | non-polymer | 674.9 | 3 | Chemie (D21) PubChem (5283523) |
Sequence modifications
C, G, R: 2 - 352 (UniProt: P61073)
| PDB | External Database | Details |
|---|---|---|
| Met -55 | - | initiating methionine |
| Gly -54 | - | expression tag |
| Lys -53 | - | expression tag |
| Thr -52 | - | expression tag |
| Ile -51 | - | expression tag |
| Ile -50 | - | expression tag |
| Ala -49 | - | expression tag |
| Leu -48 | - | expression tag |
| Ser -47 | - | expression tag |
| Tyr -46 | - | expression tag |
| Ile -45 | - | expression tag |
| Phe -44 | - | expression tag |
| Cys -43 | - | expression tag |
| Leu -42 | - | expression tag |
| Val -41 | - | expression tag |
| Phe -40 | - | expression tag |
| Ala -39 | - | expression tag |
| Asp -38 | - | expression tag |
| Tyr -37 | - | expression tag |
| Lys -36 | - | expression tag |
| Asp -35 | - | expression tag |
| Asp -34 | - | expression tag |
| Asp -33 | - | expression tag |
| Asp -32 | - | expression tag |
| Ala -31 | - | expression tag |
| Ala -30 | - | expression tag |
| Asn -29 | - | expression tag |
| Phe -28 | - | expression tag |
| Thr -27 | - | expression tag |
| Pro -26 | - | expression tag |
| Val -25 | - | expression tag |
| Asn -24 | - | expression tag |
| Gly -23 | - | expression tag |
| Ser -22 | - | expression tag |
| Ser -21 | - | expression tag |
| Gly -20 | - | expression tag |
| Asn -19 | - | expression tag |
| Gln -18 | - | expression tag |
| Ser -17 | - | expression tag |
| Val -16 | - | expression tag |
| Arg -15 | - | expression tag |
| Leu -14 | - | expression tag |
| Val -13 | - | expression tag |
| Thr -12 | - | expression tag |
| Ser -11 | - | expression tag |
| Ser -10 | - | expression tag |
| Ser -9 | - | expression tag |
| Leu -8 | - | expression tag |
| Glu -7 | - | expression tag |
| Val -6 | - | expression tag |
| Leu -5 | - | expression tag |
| Phe -4 | - | expression tag |
| Gln -3 | - | expression tag |
| Gly -2 | - | expression tag |
| Pro -1 | - | expression tag |
| Gly 0 | - | expression tag |
| Ser 1 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 6 |
| Total formula weight | 167050.8 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 3184.7 | |
| All* | Total formula weight | 170235.5 |
