MolNFT v1 · #102611 · protein
Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with me-ara-edu
4OQX: “Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with me-ara-edu”. X-ray diffraction, 2 ligands (EDV, SO4), 9 pockets (best druggability 0.79). MolNFT v1 #102611 on GenesisL1: 3D structure, binding…
- PDB
- 4OQX
- Type
- protein
- Length
- 616 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidine kinase
- EC
- 2.7.1.21
- UniProt
- P03176
- Ligands
- EDV, SO4
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 57% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidine kinase (EC 2.7.1.21) | protein | 308 | 57% helix, 12% strand | P03176 |
| B | Thymidine kinase (EC 2.7.1.21) | protein | 308 | 56% helix, 12% strand | P03176 |
Ligands and binding sites
- EDV · 1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.79 | 0.97 | 18 | EDV |
| 2 | 270 | 0.66 | 0.82 | 36 | SO4, EDV |
| 3 | 169 | 0.57 | 0.81 | 31 | empty |
| 4 | 130 | 0.50 | 0.80 | 22 | empty |
| 5 | 103 | 0.49 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1697 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4OQX · Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P03176
- Elsewhere: RCSB PDB 4OQX · PDBe 4OQX · UniProt P03176
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