MolNFT v1 · #138410 · protein
Trae protein in complex with 2-furoic acid (foa)
5WIC · Conjugal transfer protein: “Trae protein in complex with 2-furoic acid (foa)”. X-ray diffraction, 1 ligand (FOA), 13 pockets (best druggability 0.46). MolNFT v1 #138410 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5WIC
- Type
- protein
- Length
- 559 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Conjugal transfer protein
- UniProt
- Q17U16
- Ligands
- FOA
- Pockets
- 13 · best druggability 0.46
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Conjugal transfer protein | protein | 143 | 34% helix, 34% strand | Q17U16 |
| B | Conjugal transfer protein | protein | 142 | 36% helix, 35% strand | Q17U16 |
| C, D | Conjugal transfer protein | protein | 137 | 34% helix, 35% strand | Q17U16 |
Ligands and binding sites
- FOA · 2-furoic acid · ligand · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 194 | 0.46 | 0.74 | 16 | empty |
| 2 | 211 | 0.46 | 0.74 | 38 | empty |
| 3 | 228 | 0.44 | 0.73 | 34 | empty |
| 4 | 92 | 0.43 | 0.78 | 14 | empty |
| 5 | 162 | 0.43 | 0.74 | 16 | empty |
Interfaces
5 interfaces between chains.
- B–C · 600 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 584 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 141 Ų buried · 0 hydrogen bonds · protein-protein
- A–B · 112 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 85 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5WIC · TraE protein in complex with 2-Furoic Acid (FOA) · 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 Q17U16
- Elsewhere: RCSB PDB 5WIC · PDBe 5WIC · UniProt Q17U16
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