MolNFT v1 · #76636 · protein
Crystal structure of a putative lyase (REUT_B4148) from ralstonia eutropha JMP134 at 2.44 a resolution
3QQW · Putative citrate lyase: “Crystal structure of a putative lyase (REUT_B4148) from ralstonia eutropha JMP134 at 2.44 a resolution”. X-ray diffraction, 1 ligand (CL), 15 pockets (best druggability 0.82). MolNFT v1 #76636 on GenesisL1…
- PDB
- 3QQW
- Type
- protein
- Length
- 1,739 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative citrate lyase
- UniProt
- Q46TN2
- Ligands
- CL
- Pockets
- 15 · best druggability 0.82
Structure
x-ray diffraction · 6 distinct chains · 50% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative citrate lyase | protein | 284 | 51% helix, 13% strand | Q46TN2 |
| B | Putative citrate lyase | protein | 294 | 48% helix, 13% strand | Q46TN2 |
| C | Putative citrate lyase | protein | 298 | 50% helix, 12% strand | Q46TN2 |
| D | Putative citrate lyase | protein | 281 | 50% helix, 13% strand | Q46TN2 |
| E | Putative citrate lyase | protein | 299 | 49% helix, 12% strand | Q46TN2 |
| F | Putative citrate lyase | protein | 283 | 49% helix, 13% strand | Q46TN2 |
Ligands and binding sites
- CL · Chloride ion · ion · 9 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1049 | 0.82 | 0.83 | 106 | empty |
| 2 | 189 | 0.76 | 0.91 | 30 | empty |
| 3 | 675 | 0.76 | 0.81 | 78 | empty |
| 4 | 538 | 0.70 | 0.80 | 57 | empty |
| 5 | 387 | 0.67 | 0.81 | 59 | empty |
Interfaces
8 interfaces between chains.
- E–F · 682 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 653 Ų buried · 4 hydrogen bonds · protein-protein
- D–F · 640 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 636 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 633 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 54 modified (engineered).
Compared structures
- 3QQW · Crystal structure of a putative lyase (Reut_B4148) from Ralstonia eutropha JMP134 at 2.44… · 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 Q46TN2
- Elsewhere: RCSB PDB 3QQW · PDBe 3QQW · UniProt Q46TN2
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