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:
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 Jul 30 03:23:05 2024
|