Chlorine in PDB 7o20: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)

Enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300):
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300), PDB code: 7o20 was solved by S.O.Dahms, H.Brandstetter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.72 / 1.80
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 130.316, 130.316, 156.037, 90, 90, 120
R / Rfree (%) 16.2 / 17.6

Other elements in 7o20:

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) also contains other interesting chemical elements:

Calcium (Ca) 3 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) (pdb code 7o20). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300), PDB code: 7o20:

Chlorine binding site 1 out of 1 in 7o20

Go back to Chlorine Binding Sites List in 7o20
Chlorine binding site 1 out of 1 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:26.3
occ:1.00
 HZ2 A:LYS449 2.3 32.9 1.0
HH A:TYR571 2.3 29.2 1.0
HD2 A:LYS449 3.1 32.7 1.0
HE1 A:TYR571 3.1 28.3 1.0
NZ A:LYS449 3.1 27.4 1.0
OH A:TYR571 3.2 24.3 1.0
HE2 A:PHE275 3.4 39.7 0.7
O A:HOH749 3.4 30.5 1.0
HZ1 A:LYS449 3.4 32.9 1.0
HH A:TYR313 3.5 37.0 1.0
HE3 A:LYS449 3.6 32.9 1.0
HZ3 A:LYS449 3.7 32.9 1.0
HZ A:PHE275 3.7 29.9 0.7
CE A:LYS449 3.7 27.4 1.0
OH A:TYR313 3.7 30.8 1.0
CE1 A:TYR571 3.8 23.6 1.0
CD A:LYS449 3.8 27.2 1.0
CE2 A:PHE275 3.9 33.1 0.7
CZ A:TYR571 3.9 22.9 1.0
CZ A:PHE275 4.1 24.9 0.7
O A:HOH920 4.1 22.8 0.4
HD3 A:LYS449 4.3 32.7 1.0
HH12 A:ARG490 4.4 30.6 1.0
HE1 A:PHE275 4.5 37.3 0.3
O A:HOH920 4.7 19.8 0.6
HE2 A:LYS449 4.7 32.9 1.0
HG3 A:LYS449 5.0 31.7 1.0
CD2 A:PHE275 5.0 36.5 0.7

Reference:

S.O.Dahms, T.Haider, G.Klebe, T.Steinmetzer, H.Brandstetter. Off-State-Specific Inhibition of the Proprotein Convertase Furin. Acs Chem.Biol. 2021.
ISSN: ESSN 1554-8937
PubMed: 34415722
DOI: 10.1021/ACSCHEMBIO.1C00411
Page generated: Tue Jul 30 01:12:07 2024

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