MolNFT v1 · #11442 · protein
Crystal structure of the reovirus MU1/SIGMA3 complex
1JMU · Protein mu-1: “Crystal structure of the reovirus MU1/SIGMA3 complex”. X-ray diffraction, 4 ligands (ACE, ZN, SO4), 20 pockets (best druggability 0.91). MolNFT v1 #11442 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1JMU
- Type
- protein
- Length
- 3,018 residues
- Chains
- 9
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein mu-1; Sigma 3 protein
- UniProt
- P11077, Q86292
- Ligands
- ACE, ZN, SO4, CL
- Pockets
- 20 · best druggability 0.91
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E | Protein mu-1 | protein | 33 | 21% helix, 15% strand | P11077 |
| B, D, F | Protein mu-1 | protein | 608 | 39% helix, 21% strand | P11077 |
| G, H, I | Sigma 3 protein | protein | 365 | 42% helix, 12% strand | Q86292 |
Ligands and binding sites
- ACE · Acetyl group · ligand · 3 copies · chains B, G, D, H, F, I
- ZN · Zinc ion · metal · 3 copies · chains G, H, I
- SO4 · Sulfate ion · ion · 9 copies · chains B, D, F, G, H, I
- CL · Chloride ion · ion · chains A, C, E
- BOG · octyl beta-D-glucopyranoside · additive · 3 copies · chains A, B, C, D, E, F
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 | 865 | 0.91 | 0.94 | 173 | CL |
| 2 | 1080 | 0.87 | 0.88 | 133 | empty |
| 3 | 1180 | 0.87 | 0.88 | 142 | empty |
| 4 | 1126 | 0.87 | 0.88 | 133 | empty |
| 5 | 132 | 0.76 | 0.94 | 29 | empty |
Interfaces
24 interfaces between chains.
- B–F · 4692 Ų buried · 46 hydrogen bonds · protein-protein
- D–F · 4674 Ų buried · 43 hydrogen bonds · protein-protein
- B–D · 4673 Ų buried · 44 hydrogen bonds · protein-protein
- E–F · 1794 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 1789 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 1JMU · Crystal Structure of the Reovirus mu1/sigma3 Complex · 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 P11077
- Every structure of UniProt Q86292
- Elsewhere: RCSB PDB 1JMU · PDBe 1JMU · UniProt P11077 · UniProt Q86292
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