MolNFT v1 · #22388 · protein
Crystal structure of quinoline 2-oxidoreductase from pseudomonas putida 86
1T3Q · Quinoline 2-oxidoreductase small subunit: “Crystal structure of quinoline 2-oxidoreductase from pseudomonas putida 86”. X-ray diffraction, 5 ligands (FES, MCN, SMO), 20 pockets (best druggability 0.85). MolNFT v1 #22388 on…
- PDB
- 1T3Q
- Type
- protein
- Length
- 2,466 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Quinoline 2-oxidoreductase small subunit; Quinoline 2-oxidoreductase large subunit…
- EC
- 1.3.99.17
- UniProt
- P72223, P72224, P72222
- Ligands
- FES, MCN, SMO, FAD, SO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Quinoline 2-oxidoreductase small subunit (EC 1.3.99.17) | protein | 162 | 41% helix, 17% strand | P72223 |
| B, E | Quinoline 2-oxidoreductase large subunit (EC 1.3.99.17) | protein | 786 | 33% helix, 27% strand | P72224 |
| C, F | Quinoline 2-oxidoreductase medium subunit (EC 1.3.99.17) | protein | 285 | 36% helix, 27% strand | P72222 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 4 copies · chains A, B, D, E
- MCN · Pterin cytosine dinucleotide · ligand · 2 copies · chains A, B, D, E
- SMO · Dioxosulfidomolybdenum(vi) ion · ligand · 2 copies · chains B, E
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B, C, D, E, F
- SO4 · Sulfate ion · ion · 8 copies · chains B, E
- GOL · Glycerol · additive · 9 copies · chains A, B, C, E, D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 684 | 0.85 | 0.88 | 77 | MCN, SMO |
| 2 | 609 | 0.84 | 0.89 | 75 | MCN, SMO, GOL |
| 3 | 1081 | 0.82 | 0.83 | 90 | FAD |
| 4 | 763 | 0.82 | 0.86 | 81 | SO4 |
| 5 | 1103 | 0.82 | 0.83 | 89 | GOL, FAD |
Interfaces
9 interfaces between chains.
- B–E · 2702 Ų buried · 53 hydrogen bonds · protein-protein
- D–E · 2088 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 2074 Ų buried · 35 hydrogen bonds · protein-protein
- A–C · 1142 Ų buried · 15 hydrogen bonds · protein-protein
- D–F · 1141 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 1T3Q · Crystal structure of quinoline 2-Oxidoreductase from Pseudomonas Putida 86 · 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 P72223
- Every structure of UniProt P72224
- Every structure of UniProt P72222
- Elsewhere: RCSB PDB 1T3Q · PDBe 1T3Q · UniProt P72223 · UniProt P72224 · UniProt P72222
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