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Chlorine in PDB 7qxy: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3

Enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3

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

Protein crystallography data

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

Resolution Low / High (Å) 114.03 / 1.48
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.672, 131.672, 155.354, 90, 90, 120
R / Rfree (%) 17.1 / 18.2

Other elements in 7qxy:

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

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3 (pdb code 7qxy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3, PDB code: 7qxy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7qxy

Go back to Chlorine Binding Sites List in 7qxy
Chlorine binding site 1 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3


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 Dichlorophenylpyridine- Based Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:18.5
occ:1.00
HZ2 A:LYS449 2.1 19.4 0.0
HH A:TYR571 2.3 19.5 0.0
HD2 A:LYS449 3.0 18.3 0.0
HE1 A:TYR571 3.1 15.4 0.0
NZ A:LYS449 3.1 17.0 1.0
OH A:TYR571 3.3 17.2 1.0
HZ1 A:LYS449 3.6 19.5 0.0
HZ3 A:LYS449 3.6 19.6 0.0
HE3 A:LYS449 3.6 19.6 0.0
HH A:TYR313 3.7 22.1 0.0
CE A:LYS449 3.7 17.2 1.0
OH A:TYR313 3.8 19.4 1.0
CD A:LYS449 3.8 16.0 1.0
CE1 A:TYR571 3.9 13.8 1.0
CZ A:TYR571 4.1 14.7 1.0
O A:HOH899 4.1 39.3 1.0
HH12 A:ARG490 4.3 19.2 0.0
HD3 A:LYS449 4.3 18.4 0.0
HE2 A:LYS449 4.8 19.7 0.0
HG3 A:LYS449 4.9 16.1 0.0
HB2 A:LYS449 4.9 16.0 0.0
CG A:LYS449 5.0 14.2 1.0

Chlorine binding site 2 out of 3 in 7qxy

Go back to Chlorine Binding Sites List in 7qxy
Chlorine binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:17.3
occ:1.00
CL1 A:I1G609 0.0 17.3 1.0
CAU A:I1G609 1.7 15.3 1.0
CAT A:I1G609 2.7 14.1 1.0
CAW A:I1G609 2.7 14.8 1.0
HH2 A:TRP291 2.7 15.8 0.0
HAT A:I1G609 2.8 16.9 0.0
HAW A:I1G609 2.8 17.8 0.0
HE1 A:MET226 2.9 25.5 0.0
HD11 A:LEU240 3.0 18.4 0.0
HB3 A:GLU236 3.0 16.7 0.0
HG A:LEU240 3.0 17.8 0.0
HD21 A:LEU240 3.3 16.4 0.0
HG2 A:GLU236 3.4 16.4 0.0
HA A:GLU236 3.5 15.9 0.0
HE2 A:TYR308 3.7 13.2 0.0
CG A:LEU240 3.7 15.3 1.0
CD1 A:LEU240 3.7 16.0 1.0
CH2 A:TRP291 3.7 14.1 1.0
CB A:GLU236 3.8 14.4 1.0
CD2 A:LEU240 3.9 14.5 1.0
HZ2 A:TRP291 3.9 15.3 0.0
CAX A:I1G609 4.0 14.5 1.0
CE A:MET226 4.0 21.7 1.0
CAS A:I1G609 4.0 13.6 1.0
CG A:GLU236 4.0 14.1 1.0
HD12 A:LEU240 4.0 18.6 0.0
HD13 A:LEU152 4.1 22.0 0.0
HD23 A:LEU240 4.1 16.6 0.0
CA A:GLU236 4.1 13.5 1.0
HD12 A:LEU152 4.2 21.8 0.0
O A:GLU236 4.2 14.4 1.0
HD2 A:TYR308 4.2 12.0 0.0
CZ2 A:TRP291 4.3 13.8 1.0
HB2 A:SER239 4.3 18.2 0.0
CE2 A:TYR308 4.3 11.8 1.0
HE3 A:MET226 4.4 25.8 0.0
OE1 A:GLU236 4.4 16.2 1.0
CD A:GLU236 4.4 16.0 1.0
CAZ A:I1G609 4.5 13.4 1.0
C A:GLU236 4.6 13.8 1.0
CD2 A:TYR308 4.6 11.1 1.0
SD A:MET226 4.6 29.2 1.0
CD1 A:LEU152 4.6 18.8 1.0
HD13 A:LEU240 4.7 18.4 0.0
HE2 A:MET226 4.7 25.7 0.0
HB2 A:GLU236 4.7 17.0 0.0
H A:LEU240 4.8 17.4 0.0
CZ3 A:TRP291 4.8 13.9 1.0
HD22 A:LEU240 4.9 16.5 0.0
HAS A:I1G609 4.9 16.5 0.0
HZ3 A:TRP291 4.9 15.5 0.0
HB1 A:ALA270 5.0 15.5 0.0
HG3 A:GLU236 5.0 16.7 0.0

Chlorine binding site 3 out of 3 in 7qxy

Go back to Chlorine Binding Sites List in 7qxy
Chlorine binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3


Mono view


Stereo pair view

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

b:15.8
occ:1.00
CL2 A:I1G609 0.0 15.8 1.0
CAX A:I1G609 1.7 14.5 1.0
CAW A:I1G609 2.7 14.8 1.0
CAZ A:I1G609 2.7 13.4 1.0
HAZ A:I1G609 2.8 16.1 0.0
HAW A:I1G609 2.9 17.8 0.0
HB1 A:ALA252 2.9 15.4 0.0
HB2 A:TRP254 3.0 16.7 0.0
HD11 A:LEU227 3.0 17.9 0.0
H A:TRP254 3.1 15.6 0.0
HD21 A:LEU227 3.1 17.2 0.0
HD1 A:TRP254 3.2 18.7 0.0
O A:LEU152 3.3 13.6 1.0
HB2 A:LEU152 3.6 17.2 0.0
H A:SER253 3.7 15.0 0.0
HA A:ALA252 3.7 14.6 0.0
O A:TRP254 3.8 14.6 1.0
CB A:ALA252 3.9 13.7 1.0
CB A:TRP254 3.9 14.7 1.0
N A:TRP254 3.9 13.9 1.0
CAU A:I1G609 4.0 15.3 1.0
CAS A:I1G609 4.0 13.6 1.0
CD1 A:LEU227 4.0 15.4 1.0
CD1 A:TRP254 4.1 16.3 1.0
HB2 A:ALA252 4.1 15.5 0.0
HA A:ASP153 4.1 17.5 0.0
CD2 A:LEU227 4.1 14.8 1.0
C A:LEU152 4.2 13.6 1.0
HB3 A:LEU152 4.2 17.4 0.0
CA A:ALA252 4.2 12.9 1.0
N A:SER253 4.3 13.3 1.0
C A:TRP254 4.3 14.7 1.0
HG A:LEU227 4.3 17.5 0.0
CA A:TRP254 4.3 14.1 1.0
CB A:LEU152 4.3 14.9 1.0
O A:HOH767 4.4 18.3 1.0
CG A:TRP254 4.4 15.4 1.0
CG A:LEU227 4.4 14.8 1.0
SD A:MET226 4.4 29.2 1.0
CAT A:I1G609 4.5 14.1 1.0
HZ2 A:TRP291 4.5 15.3 0.0
HD13 A:LEU227 4.5 18.0 0.0
C A:ALA252 4.6 13.1 1.0
HD23 A:LEU227 4.7 17.5 0.0
HD12 A:LEU227 4.7 18.1 0.0
HB3 A:ALA252 4.7 15.3 0.0
HE1 A:MET226 4.7 25.5 0.0
HG3 A:MET226 4.7 23.1 0.0
HB3 A:TRP254 4.8 16.7 0.0
HD22 A:LEU227 4.8 17.4 0.0
HE2 A:MET226 4.9 25.7 0.0
CA A:LEU152 4.9 13.6 1.0
CZ2 A:TRP291 4.9 13.8 1.0
HD12 A:LEU152 4.9 21.8 0.0
N A:ASP153 5.0 14.2 1.0
C A:SER253 5.0 14.6 1.0
CE A:MET226 5.0 21.7 1.0

Reference:

S.O.Dahms, G.Schnapp, M.Winter, F.H.Buttner, M.Schleputz, C.Gnamm, A.Pautsch, H.Brandstetter. Dichlorophenylpyridine-Based Molecules Inhibit Furin Through An Induced-Fit Mechanism. Acs Chem.Biol. V. 17 816 2022.
ISSN: ESSN 1554-8937
PubMed: 35377598
DOI: 10.1021/ACSCHEMBIO.2C00103
Page generated: Sun Jul 13 06:27:32 2025

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