MolNFT v1 · #154718 · protein
Xn joint refinement of manganese catalase from thermus thermophilus HB27
6KK8 · Pseudocatalase: “Xn joint refinement of manganese catalase from thermus thermophilus HB27”. X-ray diffraction; neutron diffraction, 3 ligands (MN3, O, SO4), 2 pockets (best druggability 0.56). MolNFT v1 #154718 on GenesisL1: 3D…
- PDB
- 6KK8
- Type
- protein
- Length
- 599 residues
- Chains
- 2
- Method
- x-ray diffraction; neutron diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pseudocatalase
- EC
- 1.11.1.6
- UniProt
- Q72GH6
- Ligands
- MN3, O, SO4
- Pockets
- 2 · best druggability 0.56
Structure
x-ray diffraction; neutron diffraction · 2 distinct chains · 52% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pseudocatalase (EC 1.11.1.6) | protein | 299 | 52% helix, 7% strand | Q72GH6 |
| B | Pseudocatalase (EC 1.11.1.6) | protein | 300 | 52% helix, 7% strand | Q72GH6 |
Ligands and binding sites
- MN3 · Manganese (III) ion · metal · 4 copies · chains A, B
- O · Oxygen atom · ion · 6 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.56 | 0.91 | 21 | empty |
| 2 | 51 | 0.30 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 3929 Ų buried · 72 hydrogen bonds · protein-protein
Compared structures
- 6KK8 · XN joint refinement of manganese catalase from Thermus Thermophilus HB27 · 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 Q72GH6
- Elsewhere: RCSB PDB 6KK8 · PDBe 6KK8 · UniProt Q72GH6
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