8UOJ
Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with azepane (R)-#50 small molecule inhibitor
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 | 328 | 37948.9 | 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) | (6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one | non-polymer | 377.4 | 1 | Chemie (X5I) | |||
| 3 | C, D, E, F, G (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 5 | Chemie (EDO) | |||
| 4 | H (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 5 | I (A) | BENZOIC ACID | non-polymer | 122.1 | 1 | Chemie (BEZ) | |||
| 6 | J (A) | water | water | 18.0 | 416 | Chemie (HOH) |
Sequence modifications
A: 48 - 370 (UniProt: P27448)
| PDB | External Database | Details |
|---|---|---|
| Gly 43 | - | expression tag |
| Ala 44 | - | expression tag |
| Met 45 | - | expression tag |
| 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 | 1 |
| Total formula weight | 37948.9 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 845.4 | |
| All* | Total formula weight | 38794.3 |
