MolNFT v1 · #70130 · protein
The crystal structure of SMU.793 from streptococcus mutans UA159 bound to acetyl CoA
3LBE · Putative uncharacterized protein SMU.793: “The crystal structure of SMU.793 from streptococcus mutans UA159 bound to acetyl CoA”. X-ray diffraction, 2 ligands (COA, CL), 7 pockets (best druggability 0.74). MolNFT v1 #70130 on…
- PDB
- 3LBE
- Type
- protein
- Length
- 491 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative uncharacterized protein SMU.793
- UniProt
- Q8DUV0
- Ligands
- COA, CL
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 17% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Putative uncharacterized protein SMU.793 | protein | 122 | 17% helix, 50% strand | Q8DUV0 |
| B | Putative uncharacterized protein SMU.793 | protein | 124 | 17% helix, 49% strand | Q8DUV0 |
| D | Putative uncharacterized protein SMU.793 | protein | 123 | 17% helix, 51% strand | Q8DUV0 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 4 copies · chains A, C, D, B
- CL · Chloride ion · ion · 4 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 276 | 0.74 | 0.87 | 41 | COA |
| 2 | 256 | 0.74 | 0.87 | 37 | COA |
| 3 | 271 | 0.73 | 0.87 | 41 | CL, COA |
| 4 | 275 | 0.73 | 0.86 | 41 | COA |
| 5 | 72 | 0.42 | 0.80 | 21 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1279 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1270 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 560 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 517 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 267 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3LBE · The Crystal Structure of smu.793 from Streptococcus mutans UA159 bound to acetyl CoA · 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 Q8DUV0
- Elsewhere: RCSB PDB 3LBE · PDBe 3LBE · UniProt Q8DUV0
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