5M4P
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | polymer | 408 | 46290.7 | 1 | UniProt (Q15119) Pfam (PF10436) Pfam (PF02518) | Homo sapiens (Human) | Pyruvate dehydrogenase kinase isoform 2,PDKII |
| 2 | B (A) | ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide | non-polymer | 529.0 | 1 | Chemie (7FE) | |||
| 3 | C (A) | N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE | non-polymer | 360.9 | 1 | Chemie (TF3) | |||
| 4 | D, E (A) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 5 | F (A) | water | water | 18.0 | 121 | Chemie (HOH) |
Sequence modifications
A: -8 - 399 (UniProt: Q15119)
| PDB | External Database | Details |
|---|---|---|
| Ser 7 | - | insertion |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 46290.7 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 960.8 | |
| All* | Total formula weight | 47251.5 |
