MolNFT v1 · #92749 · protein
Crystal structure of a putative quinone reductase from klebsiella pneumoniae (target psi-013613)
4GI5: “Crystal structure of a putative quinone reductase from klebsiella pneumoniae (target psi-013613)”. X-ray diffraction, 3 ligands (FAD, UNL, CL), 6 pockets (best druggability 0.81). MolNFT v1 #92749 on GenesisL1: 3D structure, binding…
- PDB
- 4GI5
- Type
- protein
- Length
- 520 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Quinone reductase
- UniProt
- A6THR9
- Ligands
- FAD, UNL, CL
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Quinone reductase | protein | 259 | 35% helix, 17% strand | A6THR9 |
| B | Quinone reductase | protein | 261 | 35% helix, 18% strand | A6THR9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- UNL · Unknown ligand · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- GOL · Glycerol · additive · 5 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 528 | 0.81 | 0.87 | 51 | UNL, CL, FAD |
| 2 | 562 | 0.80 | 0.86 | 55 | FAD, UNL, CL |
| 3 | 56 | 0.73 | 0.99 | 19 | empty |
| 4 | 118 | 0.38 | 0.74 | 17 | empty |
| 5 | 53 | 0.34 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2818 Ų buried · 38 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 4GI5 · Crystal Structure Of a Putative qui reductase from Klebsiella pneumoniae (Target… · 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 A6THR9
- Elsewhere: RCSB PDB 4GI5 · PDBe 4GI5 · UniProt A6THR9
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