MolNFT v1 · #187916 · protein
The structure of haemophilus influenzae rd KW20 nitroreductase complexed with 1-methyl-5-nitroimidazole
7T2Z · Putative NAD(P)H nitroreductase: “The structure of haemophilus influenzae rd KW20 nitroreductase complexed with 1-methyl-5-nitroimidazole”. X-ray diffraction, 2 ligands (FMN, EIV), 5 pockets (best druggability 0.71). MolNFT v1…
- PDB
- 7T2Z
- Type
- protein
- Length
- 438 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative NAD(P)H nitroreductase
- EC
- 1.-.-.-
- UniProt
- Q57431
- Ligands
- FMN, EIV
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative NAD(P)H nitroreductase (EC 1.-.-.-) | protein | 219 | 49% helix, 16% strand | Q57431 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- EIV · 1-methyl-5-nitro-1H-imidazole · ligand · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
- ACY · Acetic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 450 | 0.71 | 0.81 | 45 | FMN, ACY |
| 2 | 437 | 0.68 | 0.80 | 47 | EIV, FMN |
| 3 | 139 | 0.50 | 0.79 | 23 | empty |
| 4 | 148 | 0.48 | 0.78 | 25 | empty |
| 5 | 50 | 0.29 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 4279 Ų buried · 70 hydrogen bonds · protein-protein
Compared structures
- 7T2Z · The structure of Haemophilus influenzae Rd KW20 nitroreductase complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q57431 · AlphaFold monomer V2.0 prediction for putative NAD(P)H nitroreductase (Q57431) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q57431
- Elsewhere: RCSB PDB 7T2Z · PDBe 7T2Z · UniProt Q57431
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.