MolNFT v1 · #187053 · protein
Crystal structure of putative NAD(P)H-flavin oxidoreductase from haemophilus influenzae R2846 in complex with 4-nitrophenol
7RZL · NAD(P)H-dependent oxidoreductase: “Crystal structure of putative NAD(P)H-flavin oxidoreductase from haemophilus influenzae R2846 in complex with…”. X-ray diffraction, 2 ligands (NPO, FMN), 4 pockets (best druggability 0.75). MolNFT…
- PDB
- 7RZL
- Type
- protein
- Length
- 440 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD(P)H-dependent oxidoreductase
- EC
- 1.6.5.2
- UniProt
- A0A3E1QXW7
- Ligands
- NPO, FMN
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD(P)H-dependent oxidoreductase (EC 1.6.5.2) | protein | 222 | 50% helix, 16% strand | A0A3E1QXW7 |
| B | NAD(P)H-dependent oxidoreductase (EC 1.6.5.2) | protein | 218 | 50% helix, 17% strand | A0A3E1QXW7 |
Ligands and binding sites
- NPO · P-nitrophenol · ligand · 2 copies · chains A, B
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
- FMT · Formic acid · additive · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 515 | 0.75 | 0.83 | 54 | NPO, EDO, FMN |
| 2 | 539 | 0.71 | 0.80 | 54 | FMN, EDO, NPO |
| 3 | 129 | 0.55 | 0.82 | 22 | empty |
| 4 | 122 | 0.51 | 0.81 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 4156 Ų buried · 71 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified (engineered, oxidation).
Compared structures
- 7RZL · Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae… · 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 A0A3E1QXW7
- Elsewhere: RCSB PDB 7RZL · PDBe 7RZL · UniProt A0A3E1QXW7
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.