MolNFT v1 · #99667 · protein
Wild type salmonella alkyl hydroperoxide reductase C in its substrate- ready conformation
4MA9 · Alkyl hydroperoxide reductase subunit C: “Wild type salmonella alkyl hydroperoxide reductase C in its substrate- ready conformation”. X-ray diffraction, 2 ligands (K, CL), 8 pockets (best druggability 0.58). MolNFT v1 #99667 on…
- PDB
- 4MA9
- Type
- protein
- Length
- 907 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alkyl hydroperoxide reductase subunit C
- EC
- 1.11.1.15
- UniProt
- P0A251
- Ligands
- K, CL
- Pockets
- 8 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alkyl hydroperoxide reductase subunit C (EC 1.11.1.15) | protein | 163 | 34% helix, 30% strand | P0A251 |
| B, C, D, E | Alkyl hydroperoxide reductase subunit C (EC 1.11.1.15) | protein | 186 | 28% helix, 27% strand | P0A251 |
Ligands and binding sites
- K · Potassium ion · metal · 3 copies · chains A, B, C, D, E
- CL · Chloride ion · ion · 5 copies · chains A, B, C, D, E
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.58 | 0.77 | 57 | empty |
| 2 | 59 | 0.54 | 0.88 | 16 | CL |
| 3 | 264 | 0.53 | 0.75 | 43 | empty |
| 4 | 52 | 0.51 | 0.87 | 16 | CL |
| 5 | 162 | 0.47 | 0.76 | 27 | GOL |
Interfaces
6 interfaces between chains.
- C–D · 2042 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 1530 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 616 Ų buried · 0 hydrogen bonds · protein-protein
- D–E · 569 Ų buried · 0 hydrogen bonds · protein-protein
- C–E · 202 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4MA9 · Wild type Salmonella Alkyl Hydroperoxide Reductase C in its substrate-ready conformation · the same entry in another collection · chain E against E, TM-score 1.00
- P0A251 · AlphaFold monomer V2.0 prediction for alkyl hydroperoxide reductase C (P0A251) · a predicted model of the same protein · chain D 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 P0A251
- Elsewhere: RCSB PDB 4MA9 · PDBe 4MA9 · UniProt P0A251
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