MolNFT v1 · #106871 · protein

Crystal structure of frac with dhpc bound (crystal form II)

4TSP · Fragaceatoxin C: “Crystal structure of frac with dhpc bound (crystal form II)”. X-ray diffraction, 4 ligands (HXG, PC, PO4), 3 pockets (best druggability 0.63). MolNFT v1 #106871 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 4TSP
Type: protein
Length: 354 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fragaceatoxin C
UniProt: B9W5G6
Ligands: HXG, PC, PO4, SO4
Pockets: 3 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 13% helix, 46% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Fragaceatoxin C	protein	177	13% helix, 46% strand	B9W5G6

Ligands and binding sites

HXG · 1,2-dihexanoyl-sn-glycero-3-phosphocholine · ligand · 4 copies · chains A, B
PC · Phosphocholine · ligand · chains B
PO4 · Phosphate ion · ion · 7 copies · chains A, B
SO4 · Sulfate ion · ion · 3 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	392	0.63	0.78	43	SO4
2	57	0.35	0.78	16	HXG
3	65	0.33	0.75	16	HXG

Interfaces

1 interface between chains.

A–B · 507 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

4TSP · Crystal structure of FraC with DHPC bound (crystal form II) · the same entry in another collection · chain A against A, TM-score 1.00
B9W5G6 · AlphaFold monomer V2.0 prediction for delta-actitoxin-AFR1A (B9W5G6) · a predicted model of the same protein · chain B 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 B9W5G6
Elsewhere: RCSB PDB 4TSP · PDBe 4TSP · UniProt B9W5G6

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