MolNFT v1 · #63491 · protein
Crystal structure of the mimivirus ndk N62L-R107G double mutant complexed with dtdp
3FBC · Nucleoside diphosphate kinase: “Crystal structure of the mimivirus ndk N62L-R107G double mutant complexed with dtdp”. X-ray diffraction, 3 ligands (TYD, MG, PO4), 9 pockets (best druggability 0.63). MolNFT v1 #63491 on GenesisL1: 3D…
- PDB
- 3FBC
- Type
- protein
- Length
- 783 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nucleoside diphosphate kinase
- EC
- 2.7.4.6
- UniProt
- Q5UQL3
- Ligands
- TYD, MG, PO4
- Pockets
- 9 · best druggability 0.63
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Nucleoside diphosphate kinase (EC 2.7.4.6) | protein | 131 | 44% helix, 21% strand | Q5UQL3 |
| B, E | Nucleoside diphosphate kinase (EC 2.7.4.6) | protein | 130 | 44% helix, 20% strand | Q5UQL3 |
| C | Nucleoside diphosphate kinase (EC 2.7.4.6) | protein | 132 | 44% helix, 21% strand | Q5UQL3 |
| F | Nucleoside diphosphate kinase (EC 2.7.4.6) | protein | 129 | 46% helix, 19% strand | Q5UQL3 |
Ligands and binding sites
- TYD · Thymidine-5'-diphosphate · ligand · 6 copies · chains A, B, C, D, E, F
- MG · Magnesium ion · metal · 6 copies · chains A, B, C, D, E, F
- PO4 · Phosphate ion · ion · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 303 | 0.63 | 0.80 | 32 | empty |
| 2 | 288 | 0.61 | 0.80 | 30 | empty |
| 3 | 144 | 0.42 | 0.75 | 24 | MG, TYD |
| 4 | 101 | 0.38 | 0.76 | 24 | MG, TYD |
| 5 | 111 | 0.37 | 0.75 | 25 | TYD |
Interfaces
6 interfaces between chains.
- A–E · 550 Ų buried · 9 hydrogen bonds · protein-protein
- B–F · 531 Ų buried · 8 hydrogen bonds · protein-protein
- D–F · 531 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 528 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 524 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3FBC · Crystal structure of the Mimivirus NDK N62L-R107G double mutant complexed with dTDP · 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 Q5UQL3
- Elsewhere: RCSB PDB 3FBC · PDBe 3FBC · UniProt Q5UQL3
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