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Structure of the proprotein convertase furin complexed to meta- guanidinomethyl-phac-rvr-amba in presence of edta

Analyse Structure of the proprotein convertase furin complexed to meta… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5JXJ
Type: protein
Length: 476 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Furin; 2UC-arg-val-arg-00S
EC: 3.4.21.75
UniProt: P09958
Ligands: 2UC, 00S, NA, CA, CL
Pockets: 3 · best druggability 0.45

Structure

x-ray diffraction · 2 distinct chains · 20% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Furin (EC 3.4.21.75)	protein	473	20% helix, 28% strand	P09958
H	2UC-arg-val-arg-00S	protein	3	0% helix, 33% strand	—

Ligands and binding sites

2UC · 1-[3-(2-oxoethyl)benzyl]guanidine · ligand · chains A, H
00S · 4-(aminomethyl)benzenecarboximidamide · ligand · chains A, H
NA · Sodium ion · metal · 6 copies · chains A
CA · Calcium ion · metal · chains A
CL · Chloride ion · ion · chains A

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

Pockets

3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	114	0.45	0.78	16	empty
2	84	0.32	0.74	28	empty
3	50	0.26	0.74	12	empty

Interfaces

1 interface between chains.

A–H · 407 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide, 2 covalent (disulfide, covalent ligand).

Compared structures

5JXJ · Structure of the proprotein convertase furin complexed to… · the same entry in another collection · chain A against A, TM-score 1.00
P09958 · AlphaFold monomer V2.0 prediction for furin (P09958) · a predicted model of the same protein · chain A 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 P09958
Elsewhere: RCSB PDB 5JXJ · PDBe 5JXJ · UniProt P09958

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