MolNFT v1 · #112731 · protein
Crystal structure of the qdta 3,4-ketoisomerase from thermoanaerobacterium thermosaccharolyticum, apo form
4ZU5: “Crystal structure of the qdta 3,4-ketoisomerase from thermoanaerobacterium thermosaccharolyticum, apo form”. X-ray diffraction, 2 ligands (THM, PXN), 2 pockets (best druggability 0.48). MolNFT v1 #112731 on GenesisL1: 3D structure…
- PDB
- 4ZU5
- Type
- protein
- Length
- 274 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Qdta
- UniProt
- Q6TFC5
- Ligands
- THM, PXN
- Pockets
- 2 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 11% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Qdta | protein | 138 | 11% helix, 49% strand | Q6TFC5 |
| B | Qdta | protein | 136 | 11% helix, 49% strand | Q6TFC5 |
Ligands and binding sites
- THM · Thymidine · ligand · 2 copies · chains A, B
- PXN · (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 163 | 0.48 | 0.76 | 18 | THM |
| 2 | 143 | 0.46 | 0.77 | 22 | THM |
Interfaces
1 interface between chains.
- A–B · 1656 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 4ZU5 · Crystal structure of the QdtA 3,4-Ketoisomerase from Thermoanaerobacterium… · 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 Q6TFC5
- Elsewhere: RCSB PDB 4ZU5 · PDBe 4ZU5 · UniProt Q6TFC5
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