MolNFT v1 · #66579 · protein
Structure of the S. pombe NBS1-CTP1 complex
3HUF · DNA repair and telomere maintenance protein NBS1: “Structure of the S. pombe NBS1-CTP1 complex”. X-ray diffraction, 1 ligand (SCN), 11 pockets (best druggability 0.56). MolNFT v1 #66579 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3HUF
- Type
- protein
- Length
- 934 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA repair and telomere maintenance protein NBS1; Double-strand break repair protein CTP1
- UniProt
- O43070, O74986
- Ligands
- SCN
- Pockets
- 11 · best druggability 0.56
Structure
x-ray diffraction · 4 distinct chains · 27% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA repair and telomere maintenance protein NBS1 | protein | 301 | 24% helix, 25% strand | O43070 |
| B | DNA repair and telomere maintenance protein NBS1 | protein | 315 | 28% helix, 23% strand | O43070 |
| C | DNA repair and telomere maintenance protein NBS1 | protein | 313 | 28% helix, 23% strand | O43070 |
| E | Double-strand break repair protein CTP1 | protein | 5 | 0% helix, 0% strand | O74986 |
Ligands and binding sites
- SCN · Thiocyanate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 269 | 0.56 | 0.77 | 42 | empty |
| 2 | 295 | 0.55 | 0.76 | 31 | empty |
| 3 | 180 | 0.54 | 0.80 | 30 | empty |
| 4 | 265 | 0.54 | 0.76 | 36 | empty |
| 5 | 155 | 0.45 | 0.76 | 22 | empty |
Interfaces
2 interfaces between chains.
- A–C · 1403 Ų buried · 21 hydrogen bonds · protein-protein
- A–E · 364 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3HUF · Structure of the S. pombe Nbs1-Ctp1 complex · the same entry in another collection · chain E against E, TM-score 1.00
- O43070 · AlphaFold monomer V2.0 prediction for DNA repair and telomere maintenance protein NBS1… · a predicted model of the same protein · chain A against A, TM-score 0.94
- O74986 · AlphaFold monomer V2.0 prediction for DNA endonuclease CTP1 (O74986) · a predicted model of the same protein · chain E against A, TM-score 0.79
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 O43070
- Every structure of UniProt O74986
- Elsewhere: RCSB PDB 3HUF · PDBe 3HUF · UniProt O43070 · UniProt O74986
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