MolNFT v1 · #108691 · protein
Crystal structure of E.COLI dsba in complex with compound 16
4WET · THIOL:DISULFIDE interchange protein: “Crystal structure of E.COLI dsba in complex with compound 16”. X-ray diffraction, 2 ligands (WEF, NA), 4 pockets (best druggability 0.61). MolNFT v1 #108691 on GenesisL1: 3D structure, binding…
- PDB
- 4WET
- Type
- protein
- Length
- 375 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- THIOL:DISULFIDE interchange protein
- EC
- 1.8.4.2
- UniProt
- C5WBA2
- Ligands
- WEF, NA
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | THIOL:DISULFIDE interchange protein (EC 1.8.4.2) | protein | 187 | 54% helix, 11% strand | C5WBA2 |
| B | THIOL:DISULFIDE interchange protein (EC 1.8.4.2) | protein | 188 | 54% helix, 11% strand | C5WBA2 |
Ligands and binding sites
- WEF · N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine · ligand · chains A, B
- NA · Sodium ion · metal · chains B
- EDO · 1,2-ethanediol · additive · chains 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 | 132 | 0.61 | 0.85 | 24 | WEF |
| 2 | 271 | 0.55 | 0.76 | 38 | empty |
| 3 | 136 | 0.42 | 0.75 | 20 | empty |
| 4 | 85 | 0.35 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 858 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4WET · Crystal structure of E.Coli DsbA in complex with compound 16 · 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 C5WBA2
- Elsewhere: RCSB PDB 4WET · PDBe 4WET · UniProt C5WBA2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.