MolNFT v1 · #151830 · protein

X-ray structure of furin in complex with the cyclic inhibitor C[GLUTARYL-arg-arg-lys]-lys-4-amba

6HZB: “X-ray structure of furin in complex with the cyclic inhibitor C[GLUTARYL-arg-arg-lys]-lys-4-amba”. X-ray diffraction, 6 ligands (00S, PTD, CA), 4 pockets (best druggability 0.47). MolNFT v1 #151830 on GenesisL1: 3D structure…

PDB: 6HZB
Type: protein
Length: 477 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Furin; Arg-arg-lys-lys-00S
EC: 3.4.21.75
UniProt: P09958
Ligands: 00S, PTD, CA, NA, PO4, CL
Pockets: 4 · best druggability 0.47

Structure

x-ray diffraction · 2 distinct chains · 21% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Furin (EC 3.4.21.75)	protein	473	21% helix, 28% strand	P09958
B	Arg-arg-lys-lys-00S	protein	4	0% helix, 25% strand	—

Ligands and binding sites

00S · 4-(aminomethyl)benzenecarboximidamide · ligand · chains A, B
PTD · Pentanedial · ligand · chains A, B
CA · Calcium ion · metal · 3 copies · chains A
NA · Sodium ion · metal · 3 copies · chains A
PO4 · Phosphate ion · ion · 2 copies · chains A
CL · Chloride ion · ion · chains A
DMS · Dimethyl sulfoxide · additive · chains A

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

Pockets

4 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	138	0.47	0.78	15	empty
2	63	0.35	0.77	17	empty
3	75	0.32	0.75	26	empty
4	51	0.24	0.72	14	empty

Interfaces

1 interface between chains.

A–B · 458 Å² buried · 13 hydrogen bonds · protein-protein

Modifications

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

Compared structures

6HZB · X-ray structure of furin in complex with the cyclic inhibitor… · 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 6HZB · PDBe 6HZB · UniProt P09958

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