MolNFT v1 · #80473 · protein
Crystal structure of a putative aldose 1-epimerase (KPN_04629) from klebsiella pneumoniae subsp. pneumoniae mgh 78578 at 1.90 a resolution
3TY1 · Hypothetical aldose 1-epimerase: “Crystal structure of a putative aldose 1-epimerase (KPN_04629) from klebsiella pneumoniae subsp. pneumoniae…”. X-ray diffraction, 2 ligands (SO4, CL), 14 pockets (best druggability 0.86). MolNFT v1…
- PDB
- 3TY1
- Type
- protein
- Length
- 1,152 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypothetical aldose 1-epimerase
- UniProt
- A6THE6
- Ligands
- SO4, CL
- Pockets
- 14 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Hypothetical aldose 1-epimerase | protein | 384 | 13% helix, 44% strand | A6THE6 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 9 copies · chains A, B, C
- CL · Chloride ion · ion · 7 copies · chains A, B, C
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 9 copies · chains A, B, C
- MRD · (4R)-2-methylpentane-2,4-diol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 390 | 0.86 | 0.95 | 67 | empty |
| 2 | 501 | 0.71 | 0.80 | 54 | MPD, SO4 |
| 3 | 182 | 0.61 | 0.82 | 26 | empty |
| 4 | 200 | 0.60 | 0.81 | 25 | SO4 |
| 5 | 176 | 0.58 | 0.81 | 27 | MPD |
Interfaces
3 interfaces between chains.
- B–C · 1418 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1395 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1388 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 modified (engineered).
Compared structures
- 3TY1 · Crystal structure of a putative aldose 1-epimerase (KPN_04629) from Klebsiella pneumoniae… · 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 A6THE6
- Elsewhere: RCSB PDB 3TY1 · PDBe 3TY1 · UniProt A6THE6
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