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The dimeric crystal structure of the selenomethionine derivative of htpa reductase from sellaginella moellendorffii
Analyse The dimeric crystal structure of the selenomethionine derivative of htpa… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5U5I
- Type
- protein
- Length
- 550 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Htpa reductase
- UniProt
- D8R6G2
- Ligands
- NAD, CA
- Pockets
- 6 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Htpa reductase | protein | 272 | 43% helix, 23% strand | D8R6G2 |
| B | Htpa reductase | protein | 278 | 42% helix, 23% strand | D8R6G2 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 511 | 0.69 | 0.79 | 52 | NAD |
| 2 | 309 | 0.56 | 0.76 | 49 | NAD |
| 3 | 87 | 0.48 | 0.82 | 21 | empty |
| 4 | 122 | 0.47 | 0.79 | 21 | empty |
| 5 | 156 | 0.42 | 0.74 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1671 Ų buried · 20 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 5U5I · The dimeric crystal structure of the selenomethionine derivative of HTPA Reductase from… · 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 D8R6G2
- Elsewhere: RCSB PDB 5U5I · PDBe 5U5I · UniProt D8R6G2
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