9VIR
Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor N-(5-((5-chloro-4-(((3aS,6R,6aR)-6-methoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-(((2R,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)phenyl)-1-methyl-1H-pyrazole-4-carboxamide
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 (C) | MAP/microtubule affinity-regulating kinase 3 | polymer | 326 | 27762.1 | 1 | Homo sapiens (human) | ||
| 3 | C (A) | ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{a}~{S})-3-methoxy-2,3,3~{a},6~{a}-tetrahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[[(2~{R},8~{R})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide | non-polymer | 642.1 | 1 | Chemie (A1ESF) |
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 | engineered mutation |
| Arg 72 | Leu 72 | engineered mutation |
| Ile 116 | Val 116 | engineered mutation |
| Lys 137 | Gly 137 | engineered mutation |
| Tyr 141 | Phe 141 | engineered mutation |
| Glu 146 | Ala 146 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 65506.7 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 642.1 | |
| All* | Total formula weight | 66148.8 |
