MolNFT v1 · #81626 · protein
Crystal structure of staphylococcus aureus triosephosphate isomerase complexed with 2-phosphoglyceric acid
3UWV: “Crystal structure of staphylococcus aureus triosephosphate isomerase complexed with 2-phosphoglyceric acid”. X-ray diffraction, 2 ligands (2PG, NA), 4 pockets (best druggability 0.71). MolNFT v1 #81626 on GenesisL1: 3D structure…
- PDB
- 3UWV
- Type
- protein
- Length
- 509 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Triosephosphate isomerase
- EC
- 5.3.1.1
- UniProt
- Q6GIL6
- Ligands
- 2PG, NA
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Triosephosphate isomerase (EC 5.3.1.1) | protein | 255 | 45% helix, 15% strand | Q6GIL6 |
| B | Triosephosphate isomerase (EC 5.3.1.1) | protein | 254 | 44% helix, 15% strand | Q6GIL6 |
Ligands and binding sites
- 2PG · 2-phosphoglyceric acid · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 69 | 0.71 | 0.97 | 27 | empty |
| 2 | 71 | 0.54 | 0.86 | 22 | empty |
| 3 | 139 | 0.45 | 0.77 | 33 | 2PG |
| 4 | 101 | 0.43 | 0.78 | 24 | 2PG |
Interfaces
1 interface between chains.
- A–B · 1692 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 3UWV · Crystal structure of Staphylococcus Aureus triosephosphate isomerase complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q6GIL6 · AlphaFold monomer V2.0 prediction for triosephosphate isomerase (Q6GIL6) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q6GIL6
- Elsewhere: RCSB PDB 3UWV · PDBe 3UWV · UniProt Q6GIL6
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