MolNFT v1 · #74824 · protein

Pentaerythritol tetranitrate reductase co-crystal structure containing a bound (E)-1-(4'-hydroxyphenyl)-2-nitroethene molecule

3P81: “Pentaerythritol tetranitrate reductase co-crystal structure containing a bound…”. X-ray diffraction, 2 ligands (FMN, P81), 1 pocket (best druggability 0.74). MolNFT v1 #74824 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3P81
Type: protein
Length: 362 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pentaerythritol tetranitrate reductase
EC: 1.6.99.1
UniProt: P71278
Ligands: FMN, P81
Pockets: 1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pentaerythritol tetranitrate reductase (EC 1.6.99.1)	protein	362	35% helix, 19% strand	P71278

Ligands and binding sites

FMN · Flavin mononucleotide · ligand · chains A
P81 · 4-[(E)-2-nitroethenyl]phenol · ligand · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	424	0.74	0.84	40	FMN, P81

Compared structures

3P81 · Pentaerythritol tetranitrate reductase co-crystal structure containing a bound… · 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 P71278
Elsewhere: RCSB PDB 3P81 · PDBe 3P81 · UniProt P71278

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