6TMQ
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
This is a non-PDB format compatible entry.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | AAA | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | polymer | 394 | 44647.7 | 1 | UniProt (Q15119) Pfam (PF10436) Pfam (PF02518) In PDB | Homo sapiens (Human) | Pyruvate dehydrogenase kinase isoform 2,PDKII |
| 2 | AAA | N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE | non-polymer | 360.9 | 1 | Chemie (TF3) | |||
| 3 | AAA | [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone | non-polymer | 406.4 | 1 | Chemie (NMW) | |||
| 4 | AAA | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 5 | water | water | 18.0 | 150 | Chemie (HOH) |
Sequence modifications
AAA: 6 - 399 (UniProt: Q15119)
| PDB | External Database | Details |
|---|---|---|
| Gly 6 | Ala 14 | conflict |
| Ser 7 | Gly 15 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 44647.7 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 845.4 | |
| All* | Total formula weight | 45493.2 |
