MolNFT v1 · #181412 · protein
SAMHD1(113-626) H206R D207N R366H
7LU5 · Deoxynucleoside triphosphate triphosphohydrolase SAMHD1: “SAMHD1(113-626) H206R D207N R366H”. X-ray diffraction, 1 ligand (DGT), 20 pockets (best druggability 0.88). MolNFT v1 #181412 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7LU5
- Type
- protein
- Length
- 7,696 residues
- Chains
- 16
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
- EC
- 3.1.5.-
- UniProt
- Q9Y3Z3
- Ligands
- DGT
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (EC 3.1.5.-) | protein | 481 | 52% helix, 13% strand | Q9Y3Z3 |
Ligands and binding sites
- DGT · 2'-deoxyguanosine-5'-triphosphate · ligand · 32 copies · chains A, B, D, C, E, F, H, G, I, J, L, K, M, N, P, O
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 973 | 0.88 | 0.89 | 120 | DGT |
| 2 | 923 | 0.87 | 0.89 | 105 | DGT |
| 3 | 819 | 0.87 | 0.89 | 103 | DGT |
| 4 | 1073 | 0.86 | 0.87 | 131 | DGT |
| 5 | 1178 | 0.86 | 0.87 | 120 | DGT |
Interfaces
37 interfaces between chains.
- N–P · 2262 Ų buried · 32 hydrogen bonds · protein-protein
- B–D · 2255 Ų buried · 29 hydrogen bonds · protein-protein
- F–H · 2254 Ų buried · 27 hydrogen bonds · protein-protein
- J–L · 2238 Ų buried · 28 hydrogen bonds · protein-protein
- M–O · 2130 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 7LU5 · SAMHD1(113-626) H206R D207N R366H · 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 Q9Y3Z3
- Elsewhere: RCSB PDB 7LU5 · PDBe 7LU5 · UniProt Q9Y3Z3
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