Chlorine in PDB 7o1u: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)

Enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241):
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241), PDB code: 7o1u 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) 47.25 / 1.70
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.714, 131.714, 155.727, 90, 90, 120
R / Rfree (%) 15.5 / 16.7

Other elements in 7o1u:

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241) also contains other interesting chemical elements:

Calcium (Ca) 3 atoms
Sodium (Na) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241) (pdb code 7o1u). 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 1 (BEV241), PDB code: 7o1u:

Chlorine binding site 1 out of 1 in 7o1u

Go back to Chlorine Binding Sites List in 7o1u
Chlorine binding site 1 out of 1 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:19.8
occ:1.00
 HZ2 A:LYS449 2.2 24.0 1.0
HH A:TYR571 2.3 24.1 1.0
HD2 A:LYS449 3.0 20.7 1.0
HE1 A:TYR571 3.1 20.0 1.0
NZ A:LYS449 3.1 20.0 1.0
OH A:TYR571 3.2 20.1 1.0
O A:HOH780 3.4 27.5 1.0
HE2 A:PHE275 3.5 34.2 0.6
HZ1 A:LYS449 3.5 24.0 1.0
HH A:TYR313 3.6 33.0 1.0
HE3 A:LYS449 3.6 21.3 1.0
HZ3 A:LYS449 3.6 24.0 1.0
CE A:LYS449 3.7 17.7 1.0
OH A:TYR313 3.7 27.5 1.0
CE1 A:TYR571 3.8 16.7 1.0
CD A:LYS449 3.8 17.2 1.0
HZ A:PHE275 3.8 16.2 0.6
O A:HOH1020 3.8 14.4 0.4
CZ A:TYR571 3.9 19.7 1.0
CE2 A:PHE275 4.0 28.5 0.6
CZ A:PHE275 4.2 13.5 0.6
HD3 A:LYS449 4.3 20.7 1.0
HH12 A:ARG490 4.3 22.5 1.0
O A:HOH1020 4.5 12.8 0.6
HE1 A:PHE275 4.5 32.8 0.4
HE2 A:LYS449 4.7 21.3 1.0
HG3 A:LYS449 4.9 20.5 1.0
CG A:LYS449 5.0 17.1 1.0
HB2 A:LYS449 5.0 20.4 1.0
NH1 A:ARG490 5.0 18.8 1.0

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 01:11:25 2024

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