MolNFT v1 · #75041 · protein

Crystal structure of neurofibromins SEC14-pH module containing a patient derived duplication (td)

3PEG: “Crystal structure of neurofibromins SEC14-pH module containing a patient derived duplication (td)”. X-ray diffraction, 3 ligands (PEV, MG, SO4), 5 pockets (best druggability 0.85). MolNFT v1 #75041 on GenesisL1: 3D structure…

PDB: 3PEG
Type: protein
Length: 244 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Neurofibromin
UniProt: P21359
Ligands: PEV, MG, SO4
Pockets: 5 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 28% helix, 33% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Neurofibromin	protein	244	28% helix, 33% strand	P21359

Ligands and binding sites

PEV · (1S)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl stearate · ligand · chains A
MG · Magnesium ion · metal · chains A
SO4 · Sulfate ion · ion · 5 copies · chains A

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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	578	0.85	0.89	37	PEV
2	282	0.63	0.80	48	SO4, MG
3	53	0.40	0.82	15	empty
4	57	0.31	0.76	16	empty
5	62	0.31	0.75	15	empty

Compared structures

3PEG · Crystal structure of Neurofibromins Sec14-PH module containing a patient derived… · 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 P21359
Elsewhere: RCSB PDB 3PEG · PDBe 3PEG · UniProt P21359

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