2025-04-12_00000278|ligand|9K6K

monkeypox thymidine kinase; X-ray diffraction 2.83Å

Protein #1 177 residues (90% resolved)

Raw Sequence ...

MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFAALEVTKLCDVLEAITDFSVIGIDAGQFFPDIVEFCERMANEGKIVIVAALDGTFQRRPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGTETEIEIIGGNDMYQSVCRKCYIDS

Canonical Sequence ...

MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFAALEVTKLCDVLEAITDFSVIGIDAGQFFPDIVEFCERMANEGKIVIVAALDGTFQRRPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGTETEIEIIGGNDMYQSVCRKCYIDS

Non polymer #2 PO4

InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

SMILES: [O-]P(=O)([O-])[O-]

[O-]P(=O)([O-])[O-]

Non polymer #3 TTP

InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O

Non polymer #4 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 homo-tetramer

Reference