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: Tue Apr 4 21:29:13 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy