MolNFT v1 · #151354 · protein

X-ray structure of furin in complex with the P6-P2-cyclized peptide H- lys-arg-arg-tle-lys-4-amba

6HLE: “X-ray structure of furin in complex with the P6-P2-cyclized peptide H- lys-arg-arg-tle-lys-4-amba”. X-ray diffraction, 6 ligands (00S, GEB, CA), 5 pockets (best druggability 0.48). MolNFT v1 #151354 on GenesisL1: 3D structure…

PDB: 6HLE
Type: protein
Length: 478 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Furin; Lys-arg-arg-tbg-lys-00S
EC: 3.4.21.75
UniProt: P09958
Ligands: 00S, GEB, CA, NA, PO4, CL
Pockets: 5 · best druggability 0.48

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	Lys-arg-arg-tbg-lys-00S	protein	5	0% helix, 20% strand	—

Ligands and binding sites

00S · 4-(aminomethyl)benzenecarboximidamide · ligand · chains A, B
GEB · 3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal · 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

5 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	144	0.48	0.78	15	empty
2	84	0.40	0.78	18	empty
3	75	0.32	0.75	22	empty
4	53	0.25	0.73	15	empty
5	50	0.24	0.73	16	empty

Interfaces

1 interface between chains.

A–B · 484 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 covalent, 3 disulfide, 1 modified (covalent ligand, disulfide, nonstandard).

Compared structures

6HLE · X-ray structure of furin in complex with the P6-P2-cyclized peptide… · 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 0.98

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 6HLE · PDBe 6HLE · UniProt P09958

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