9VGR
Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor 4-((5-((5-chloro-4-(((3R,3aR,6R,6aR)-6-methoxyhexahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)carbamoyl)-1-methyl-3H-pyrazol-1-ium-3-ide
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 | A (A) | MAP/microtubule affinity-regulating kinase 3 | polymer | 326 | 37744.7 | 1 | UniProt (P27448) Pfam (PF00069) Pfam (PF00627) | Homo sapiens (human) | C-TAK1,cTAK1,Cdc25C-associated protein kinase 1,ELKL motif kinase 2,EMK-2,Protein kinase STK10,Ser/Thr protein kinase PAR-1,Par-1a,Serine/threonine-protein kinase p78 |
| 2 | B (A) | N-[5-[[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-1-methyl-pyrazole-4-carboxamide | non-polymer | 587.1 | 1 | Chemie (A1ER9) | |||
| 3 | C (A) | water | water | 18.0 | 307 | Chemie (HOH) |
Sequence modifications
A: 48 - 370 (UniProt: P27448)
| PDB | External Database | Details |
|---|---|---|
| Met 45 | - | initiating methionine |
| Gly 46 | - | expression tag |
| Ser 47 | - | expression tag |
| Leu 62 | Ile 62 | conflict |
| Arg 72 | Leu 72 | conflict |
| Ile 116 | Val 116 | conflict |
| Lys 137 | Gly 137 | conflict |
| Tyr 141 | Phe 141 | conflict |
| Glu 146 | Ala 146 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 37744.7 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 587.1 | |
| All* | Total formula weight | 38331.7 |
