MolNFT v1 · #108695 · protein
Crystal structure of E.COLI dsba in complex with compound 17
4WEY · THIOL:DISULFIDE interchange protein: “Crystal structure of E.COLI dsba in complex with compound 17”. X-ray diffraction, 1 ligand (EG6), 5 pockets (best druggability 0.65). MolNFT v1 #108695 on GenesisL1: 3D structure, binding sites…
- PDB
- 4WEY
- Type
- protein
- Length
- 376 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
- EG6
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | THIOL:DISULFIDE interchange protein (EC 1.8.4.2) | protein | 188 | 53% helix, 11% strand | C5WBA2 |
Ligands and binding sites
- EG6 · N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine · ligand · chains A, B
- EDO · 1,2-ethanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 151 | 0.65 | 0.86 | 20 | EG6 |
| 2 | 306 | 0.59 | 0.77 | 40 | empty |
| 3 | 127 | 0.40 | 0.75 | 17 | empty |
| 4 | 102 | 0.40 | 0.76 | 14 | empty |
| 5 | 51 | 0.34 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 888 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4WEY · Crystal structure of E.Coli DsbA in complex with compound 17 · 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 4WEY · PDBe 4WEY · UniProt C5WBA2
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