Research workbench
Crystal structure of short-chain DEHYDROGENASE/REDUCTASE (apo-form) from a. baumannii clinical strain WM99C
Analyse Crystal structure of short-chain DEHYDROGENASE/REDUCTASE (apo-form) from a.… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IUY
- Type
- protein
- Length
- 2,025 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Short chain DEHYDROGENASE/REDUCTASE
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E, H, D, F, G | Short chain DEHYDROGENASE/REDUCTASE | protein | 253 | 49% helix, 15% strand | — |
| C | Short chain DEHYDROGENASE/REDUCTASE | protein | 254 | 51% helix, 15% strand | — |
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1035 | 0.87 | 0.88 | 103 | empty |
| 2 | 996 | 0.87 | 0.88 | 98 | empty |
| 3 | 462 | 0.72 | 0.82 | 45 | empty |
| 4 | 500 | 0.72 | 0.81 | 46 | empty |
| 5 | 477 | 0.72 | 0.81 | 43 | empty |
Interfaces
15 interfaces between chains.
- F–G · 1830 Ų buried · 25 hydrogen bonds · protein-protein
- E–H · 1819 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 1818 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1794 Ų buried · 24 hydrogen bonds · protein-protein
- E–F · 1153 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 modified (engineered).
Compared structures
- 4IUY · Crystal structure of short-chain dehydrogenase/reductase (apo-form) from A. baumannii… · 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
- Elsewhere: RCSB PDB 4IUY · PDBe 4IUY
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