MolNFT v1 · #187104 · protein
Crystal structure of putative NAD(P)H-flavin oxidoreductase from haemophilus influenzae rd KW20
7S1A · Putative NAD(P)H nitroreductase: “Crystal structure of putative NAD(P)H-flavin oxidoreductase from haemophilus influenzae rd KW20”. X-ray diffraction, 2 ligands (FMN, CL), 4 pockets (best druggability 0.70). MolNFT v1 #187104 on…
- PDB
- 7S1A
- Type
- protein
- Length
- 437 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative NAD(P)H nitroreductase
- EC
- 1.5.1.38
- UniProt
- Q57431
- Ligands
- FMN, CL
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative NAD(P)H nitroreductase (EC 1.5.1.38) | protein | 219 | 50% helix, 16% strand | Q57431 |
| B | Putative NAD(P)H nitroreductase (EC 1.5.1.38) | protein | 218 | 50% helix, 17% strand | Q57431 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- ACY · Acetic acid · additive · 2 copies · 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 | 422 | 0.70 | 0.81 | 43 | ACY, FMN |
| 2 | 386 | 0.69 | 0.82 | 45 | FMN, ACY |
| 3 | 181 | 0.53 | 0.79 | 30 | empty |
| 4 | 156 | 0.52 | 0.79 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 4185 Ų buried · 73 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 7S1A · 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
- Q57431 · AlphaFold monomer V2.0 prediction for putative NAD(P)H nitroreductase (Q57431) · a predicted model of the same protein · chain B 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 Q57431
- Elsewhere: RCSB PDB 7S1A · PDBe 7S1A · UniProt Q57431
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