MolNFT v1 · #89361 · protein

Crystal structure of putative nitroreductase from geobacter metallireducens gs-15

4DN2: “Crystal structure of putative nitroreductase from geobacter metallireducens gs-15”. X-ray diffraction, 1 ligand (FMN), 3 pockets (best druggability 0.70). MolNFT v1 #89361 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4DN2
Type: protein
Length: 381 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nitroreductase
UniProt: Q39RS1
Ligands: FMN
Pockets: 3 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nitroreductase	protein	191	37% helix, 19% strand	Q39RS1
B	Nitroreductase	protein	190	37% helix, 19% strand	Q39RS1

Ligands and binding sites

FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	269	0.70	0.84	45	FMN
2	273	0.68	0.84	46	FMN
3	53	0.32	0.77	16	empty

Interfaces

1 interface between chains.

A–B · 3703 Å² buried · 69 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 modified (engineered).

Compared structures

4DN2 · CRYSTAL STRUCTURE OF putative Nitroreductase from Geobacter metallireducens GS-15 · 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 Q39RS1
Elsewhere: RCSB PDB 4DN2 · PDBe 4DN2 · UniProt Q39RS1

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