MolNFT v1 · #66230 · protein
Crystal structure of uronate isomerase from bacillus halodurans complexed with zinc and D-arabinohydroxamate
3HK8: “Crystal structure of uronate isomerase from bacillus halodurans complexed with zinc and D-arabinohydroxamate”. X-ray diffraction, 4 ligands (HDL, ZN, CO3), 6 pockets (best druggability 0.62). MolNFT v1 #66230 on GenesisL1: 3D…
- PDB
- 3HK8
- Type
- protein
- Length
- 818 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uronate isomerase
- UniProt
- Q9KFI6
- Ligands
- HDL, ZN, CO3, CL
- Pockets
- 6 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 57% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Uronate isomerase | protein | 409 | 57% helix, 10% strand | Q9KFI6 |
Ligands and binding sites
- HDL · D-arabinohydroxamic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
- CO3 · Carbonate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
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 | 402 | 0.62 | 0.77 | 44 | HDL |
| 2 | 409 | 0.62 | 0.77 | 43 | HDL |
| 3 | 90 | 0.42 | 0.78 | 17 | CO3 |
| 4 | 86 | 0.39 | 0.77 | 22 | CO3 |
| 5 | 70 | 0.31 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 123 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3HK8 · Crystal structure of uronate isomerase from Bacillus halodurans complexed with zinc and… · 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 Q9KFI6
- Elsewhere: RCSB PDB 3HK8 · PDBe 3HK8 · UniProt Q9KFI6
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