5MRD
Human PDK1-PKCiota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the PIF-Pocket
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | 3-phosphoinositide-dependent protein kinase 1 | polymer | 310 | 35281.4 | 1 | UniProt (O15530) Pfam (PF00069) | Homo sapiens (Human) | hPDK1 |
| 2 | B (A) | ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate | non-polymer | 420.9 | 1 | Chemie (S26) | |||
| 3 | C (A) | 2,3-DIHYDROXY-1,4-DITHIOBUTANE | non-polymer | 154.3 | 1 | Chemie (DTT) | |||
| 4 | D, E (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
| 5 | F (A) | ADENOSINE-5'-TRIPHOSPHATE | non-polymer | 507.2 | 1 | Chemie (ATP) | |||
| 6 | G (A) | water | water | 18.0 | 329 | Chemie (HOH) |
Sequence modifications
A: 50 - 359 (UniProt: O15530)
| PDB | External Database | Details |
|---|---|---|
| Ser 76 | Lys 76 | engineered mutation |
| Val 113 | Leu 113 | engineered mutation |
| Val 118 | Ile 118 | engineered mutation |
| Asn 119 | Ile 119 | engineered mutation |
| Ile 124 | Val 124 | engineered mutation |
| Gln 128 | Thr 128 | engineered mutation |
| Lys 131 | Arg 131 | engineered mutation |
| Cys 148 | Thr 148 | engineered mutation |
| Gly 288 | Tyr 288 | conflict |
| Ala 292 | Gln 292 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 35281.4 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1238.6 | |
| All* | Total formula weight | 36520.0 |
