MolNFT v1 · #68625 · protein
Crystal structure of the pts cellobiose specific enzyme iia from bacillus anthracis
3K1S · Pts system, cellobiose-specific iia component: “Crystal structure of the pts cellobiose specific enzyme iia from bacillus anthracis”. X-ray diffraction, 3 ligands (NA, MG, CL), 10 pockets (best druggability 0.80). MolNFT v1 #68625…
- PDB
- 3K1S
- Type
- protein
- Length
- 951 residues
- Chains
- 9
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pts system, cellobiose-specific iia component
- UniProt
- Q81X08
- Ligands
- NA, MG, CL
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 82% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Pts system, cellobiose-specific iia component | protein | 109 | 81% helix, 0% strand | Q81X08 |
| B, C, F, I | Pts system, cellobiose-specific iia component | protein | 104 | 88% helix, 0% strand | Q81X08 |
| E, G | Pts system, cellobiose-specific iia component | protein | 106 | 79% helix, 0% strand | Q81X08 |
| H | Pts system, cellobiose-specific iia component | protein | 105 | 81% helix, 0% strand | Q81X08 |
Ligands and binding sites
- NA · Sodium ion · metal · 14 copies · chains A, C, E, B, D, F, G, I, H
- MG · Magnesium ion · metal · 3 copies · chains A, B, C, D, E, F, G, H, I
- CL · Chloride ion · ion · 3 copies · chains B, C, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 981 | 0.80 | 0.81 | 77 | empty |
| 2 | 600 | 0.73 | 0.80 | 49 | CL |
| 3 | 483 | 0.72 | 0.81 | 61 | empty |
| 4 | 220 | 0.55 | 0.78 | 34 | empty |
| 5 | 179 | 0.53 | 0.78 | 27 | empty |
Interfaces
16 interfaces between chains.
- A–C · 1138 Ų buried · 13 hydrogen bonds · protein-protein
- D–E · 1095 Ų buried · 15 hydrogen bonds · protein-protein
- D–F · 1082 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1081 Ų buried · 14 hydrogen bonds · protein-protein
- G–I · 1070 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 45 modified (engineered).
Compared structures
- 3K1S · Crystal Structure of the PTS Cellobiose Specific Enzyme IIA from Bacillus anthracis · 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 Q81X08
- Elsewhere: RCSB PDB 3K1S · PDBe 3K1S · UniProt Q81X08
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