4YND
The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | N-lysine methyltransferase SMYD2 | polymer | 461 | 53205.8 | 1 | UniProt (Q9NRG4) Pfam (PF00856) Pfam (PF01753) | Homo sapiens (Human) | HSKM-B,Histone methyltransferase SMYD2,Lysine N-methyltransferase 3C,SET and MYND domain-containing protein 2 |
| 2 | B, C, D (A) | ZINC ION | non-polymer | 65.4 | 3 | Chemie (ZN) | |||
| 3 | E (A) | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide | non-polymer | 577.5 | 1 | Chemie (4GQ) PubChem (91757965) PubChem (118692860) PubChem (118692870) | |||
| 4 | F (A) | S-ADENOSYLMETHIONINE | non-polymer | 398.4 | 1 | Chemie (SAM) PubChem (5136) PubChem (34755) PubChem (9865603) PubChem (12312798) PubChem (58766358) PubChem (87224684) PubChem (131697735) PubChem (145712080) PubChem (58633578) PubChem (60038769) PubChem (73897310) PubChem (132988922) PubChem (134692588) PubChem (135030730) PubChem (140459785) PubChem (163046094) | |||
| 5 | G (A) | water | water | 18.0 | 131 | Chemie (HOH) |
Sequence modifications
A: 1 - 433 (UniProt: Q9NRG4)
| PDB | External Database | Details |
|---|---|---|
| Met -27 | - | initiating methionine |
| Ser -26 | - | expression tag |
| Tyr -25 | - | expression tag |
| Tyr -24 | - | expression tag |
| His -23 | - | expression tag |
| His -22 | - | expression tag |
| His -21 | - | expression tag |
| His -20 | - | expression tag |
| His -19 | - | expression tag |
| His -18 | - | expression tag |
| Asp -17 | - | expression tag |
| Tyr -16 | - | expression tag |
| Asp -15 | - | expression tag |
| Ile -14 | - | expression tag |
| Pro -13 | - | expression tag |
| Thr -12 | - | expression tag |
| Thr -11 | - | expression tag |
| Glu -10 | - | expression tag |
| Asn -9 | - | expression tag |
| Leu -8 | - | expression tag |
| Tyr -7 | - | expression tag |
| Phe -6 | - | expression tag |
| Gln -5 | - | expression tag |
| Gly -4 | - | expression tag |
| Ala -3 | - | expression tag |
| Met -2 | - | expression tag |
| Asp -1 | - | expression tag |
| Pro 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 53205.8 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1172.2 | |
| All* | Total formula weight | 54378.0 |
