MolNFT v1 · #19338 · protein
Herpes simplex virus type-I thymidine kinase complexed with a novel non-substrate inhibitor, 9-(4-hydroxybutyl)-N2- phenylguanine
1QHI · Protein (thymidine kinase): “Herpes simplex virus type-I thymidine kinase complexed with a novel non-substrate inhibitor…”. X-ray diffraction, 2 ligands (BPG, SO4), 9 pockets (best druggability 0.81). MolNFT v1 #19338 on GenesisL1…
- PDB
- 1QHI
- Type
- protein
- Length
- 604 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (thymidine kinase)
- EC
- 2.7.1.21
- UniProt
- P03176
- Ligands
- BPG, SO4
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 57% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (thymidine kinase) (EC 2.7.1.21) | protein | 300 | 57% helix, 13% strand | P03176 |
| B | Protein (thymidine kinase) (EC 2.7.1.21) | protein | 304 | 57% helix, 13% strand | P03176 |
Ligands and binding sites
- BPG · 9-(4-hydroxybutyl)-N2-phenylguanine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 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 | 131 | 0.81 | 0.98 | 20 | BPG |
| 2 | 129 | 0.80 | 0.97 | 20 | BPG |
| 3 | 152 | 0.60 | 0.83 | 27 | empty |
| 4 | 123 | 0.48 | 0.79 | 23 | empty |
| 5 | 121 | 0.47 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1731 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 1QHI · Herpes simplex virus type-I thymidine kinase complexed with a novel non-substrate… · 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 1QHI · PDBe 1QHI · UniProt P03176
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