MolNFT v1 · #159880 · protein
Crystal structure of ketosteroid isomerase D38N mutant from mycobacterium hassiacum (mhksi) bound to 3,4-dinitrophenol
6P44 · Snoal-like domain protein: “Crystal structure of ketosteroid isomerase D38N mutant from mycobacterium hassiacum (mhksi) bound to…”. X-ray diffraction, 3 ligands (DNX, GAI, SO4), 3 pockets (best druggability 0.54). MolNFT v1 #159880…
- PDB
- 6P44
- Type
- protein
- Length
- 232 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Snoal-like domain protein
- EC
- 5.3.3.1
- UniProt
- K5BJ73
- Ligands
- DNX, GAI, SO4
- Pockets
- 3 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Snoal-like domain protein (EC 5.3.3.1) | protein | 115 | 30% helix, 40% strand | K5BJ73 |
| B | Snoal-like domain protein (EC 5.3.3.1) | protein | 117 | 32% helix, 43% strand | K5BJ73 |
Ligands and binding sites
- DNX · 3,4-dinitrophenol · ligand · 2 copies · chains A, B
- GAI · Guanidine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 116 | 0.54 | 0.82 | 22 | DNX |
| 2 | 158 | 0.50 | 0.77 | 22 | DNX |
| 3 | 82 | 0.42 | 0.79 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 882 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 6P44 · Crystal Structure of Ketosteroid Isomerase D38N mutant from Mycobacterium hassiacum… · 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 K5BJ73
- Elsewhere: RCSB PDB 6P44 · PDBe 6P44 · UniProt K5BJ73
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