Chlorine in PDB 7qy1: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4
Enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4
All present enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4:
3.4.21.75;
Protein crystallography data
The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4, PDB code: 7qy1
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)
|
36.73 /
1.45
|
Space group
|
P 65 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
131.191,
131.191,
155.28,
90,
90,
120
|
R / Rfree (%)
|
15 /
17.5
|
Other elements in 7qy1:
The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4 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 4
(pdb code 7qy1). 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 4, PDB code: 7qy1:
Jump to Chlorine binding site number:
1;
2;
3;
Chlorine binding site 1 out
of 3 in 7qy1
Go back to
Chlorine Binding Sites List in 7qy1
Chlorine binding site 1 out
of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4
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 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:19.8
occ:1.00
|
CL1
|
A:I0W601
|
0.0
|
19.8
|
1.0
|
CAU
|
A:I0W601
|
1.7
|
17.9
|
1.0
|
CAW
|
A:I0W601
|
2.7
|
17.4
|
1.0
|
CAT
|
A:I0W601
|
2.7
|
18.6
|
1.0
|
HAW
|
A:I0W601
|
2.8
|
20.9
|
1.0
|
HH2
|
A:TRP291
|
2.8
|
22.6
|
1.0
|
HAT
|
A:I0W601
|
2.9
|
22.3
|
1.0
|
HG
|
A:LEU240
|
3.0
|
21.7
|
1.0
|
HD11
|
A:LEU240
|
3.0
|
25.0
|
1.0
|
HB3
|
A:GLU236
|
3.1
|
20.0
|
1.0
|
HE1
|
A:MET226
|
3.1
|
21.0
|
0.7
|
HD21
|
A:LEU240
|
3.2
|
23.1
|
1.0
|
HG2
|
A:GLU236
|
3.5
|
21.4
|
1.0
|
HE1
|
A:MET226
|
3.6
|
25.9
|
0.3
|
CG
|
A:LEU240
|
3.6
|
18.1
|
1.0
|
HE2
|
A:TYR308
|
3.7
|
20.5
|
1.0
|
HA
|
A:GLU236
|
3.7
|
21.7
|
1.0
|
CH2
|
A:TRP291
|
3.7
|
18.8
|
1.0
|
CD1
|
A:LEU240
|
3.7
|
20.9
|
1.0
|
HD23
|
A:LEU152
|
3.8
|
27.9
|
0.6
|
CB
|
A:GLU236
|
3.8
|
16.6
|
1.0
|
CD2
|
A:LEU240
|
3.8
|
19.2
|
1.0
|
HZ2
|
A:TRP291
|
3.8
|
20.8
|
1.0
|
HE2
|
A:MET226
|
3.9
|
25.9
|
0.3
|
CAX
|
A:I0W601
|
4.0
|
17.7
|
1.0
|
CG
|
A:GLU236
|
4.0
|
17.9
|
1.0
|
CAS
|
A:I0W601
|
4.0
|
17.8
|
1.0
|
HD12
|
A:LEU240
|
4.0
|
25.0
|
1.0
|
CE
|
A:MET226
|
4.0
|
17.5
|
0.7
|
HD23
|
A:LEU240
|
4.1
|
23.1
|
1.0
|
HD13
|
A:LEU152
|
4.1
|
26.3
|
0.4
|
HD2
|
A:TYR308
|
4.1
|
20.6
|
1.0
|
CE
|
A:MET226
|
4.1
|
21.6
|
0.3
|
CA
|
A:GLU236
|
4.2
|
18.1
|
1.0
|
CZ2
|
A:TRP291
|
4.2
|
17.4
|
1.0
|
CE2
|
A:TYR308
|
4.2
|
17.1
|
1.0
|
O
|
A:GLU236
|
4.2
|
18.0
|
1.0
|
OE1
|
A:GLU236
|
4.4
|
18.7
|
1.0
|
HE2
|
A:MET226
|
4.4
|
21.0
|
0.7
|
HE3
|
A:MET226
|
4.4
|
25.9
|
0.3
|
CD
|
A:GLU236
|
4.4
|
19.0
|
1.0
|
HD12
|
A:LEU152
|
4.4
|
26.3
|
0.4
|
CD2
|
A:TYR308
|
4.5
|
17.2
|
1.0
|
CAZ
|
A:I0W601
|
4.5
|
17.6
|
1.0
|
HB2
|
A:SER239
|
4.5
|
22.8
|
1.0
|
HD13
|
A:LEU240
|
4.5
|
25.0
|
1.0
|
C
|
A:GLU236
|
4.6
|
17.1
|
1.0
|
CD2
|
A:LEU152
|
4.6
|
23.3
|
0.6
|
HB2
|
A:GLU236
|
4.6
|
20.0
|
1.0
|
HE3
|
A:MET226
|
4.6
|
21.0
|
0.7
|
HD22
|
A:LEU240
|
4.6
|
23.1
|
1.0
|
SD
|
A:MET226
|
4.7
|
20.3
|
0.7
|
CD1
|
A:LEU152
|
4.7
|
21.9
|
0.4
|
HD22
|
A:LEU152
|
4.8
|
27.9
|
0.6
|
CZ3
|
A:TRP291
|
4.8
|
18.6
|
1.0
|
HAS
|
A:I0W601
|
4.8
|
21.4
|
1.0
|
H
|
A:LEU240
|
4.9
|
21.2
|
1.0
|
HZ3
|
A:TRP291
|
4.9
|
22.3
|
1.0
|
HG3
|
A:GLU236
|
4.9
|
21.4
|
1.0
|
HD21
|
A:LEU152
|
4.9
|
27.9
|
0.6
|
HZ
|
A:PHE274
|
5.0
|
22.3
|
1.0
|
|
Chlorine binding site 2 out
of 3 in 7qy1
Go back to
Chlorine Binding Sites List in 7qy1
Chlorine binding site 2 out
of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4
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 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:20.2
occ:1.00
|
CL2
|
A:I0W601
|
0.0
|
20.2
|
1.0
|
CAX
|
A:I0W601
|
1.7
|
17.7
|
1.0
|
CAW
|
A:I0W601
|
2.7
|
17.4
|
1.0
|
CAZ
|
A:I0W601
|
2.7
|
17.6
|
1.0
|
HAW
|
A:I0W601
|
2.8
|
20.9
|
1.0
|
HAZ
|
A:I0W601
|
2.9
|
21.1
|
1.0
|
HB1
|
A:ALA252
|
3.1
|
20.7
|
1.0
|
HD11
|
A:LEU227
|
3.1
|
24.7
|
1.0
|
O
|
A:LEU152
|
3.1
|
19.3
|
0.6
|
HB2
|
A:TRP254
|
3.1
|
22.1
|
1.0
|
O
|
A:LEU152
|
3.2
|
19.3
|
0.4
|
HD1
|
A:TRP254
|
3.2
|
22.3
|
1.0
|
HD21
|
A:LEU227
|
3.3
|
22.8
|
1.0
|
H
|
A:TRP254
|
3.4
|
20.9
|
1.0
|
HE1
|
A:MET226
|
3.4
|
25.9
|
0.3
|
HB3
|
A:LEU152
|
3.6
|
22.8
|
0.6
|
H
|
A:SER253
|
3.6
|
20.8
|
1.0
|
HB2
|
A:LEU152
|
3.7
|
23.8
|
0.4
|
HA
|
A:ALA252
|
3.8
|
19.6
|
1.0
|
CB
|
A:ALA252
|
3.8
|
17.2
|
1.0
|
HB2
|
A:ALA252
|
3.9
|
20.7
|
1.0
|
O
|
A:TRP254
|
3.9
|
16.7
|
1.0
|
CB
|
A:TRP254
|
4.0
|
18.4
|
1.0
|
CAU
|
A:I0W601
|
4.0
|
17.9
|
1.0
|
N
|
A:TRP254
|
4.0
|
17.5
|
1.0
|
CD1
|
A:TRP254
|
4.0
|
18.6
|
1.0
|
CD1
|
A:LEU227
|
4.0
|
20.6
|
1.0
|
C
|
A:LEU152
|
4.0
|
18.2
|
0.6
|
HB3
|
A:LEU152
|
4.0
|
23.8
|
0.4
|
CAS
|
A:I0W601
|
4.0
|
17.8
|
1.0
|
C
|
A:LEU152
|
4.0
|
18.4
|
0.4
|
N
|
A:SER253
|
4.2
|
17.3
|
1.0
|
HA
|
A:ASP153
|
4.2
|
21.3
|
1.0
|
HB2
|
A:LEU152
|
4.2
|
22.8
|
0.6
|
CD2
|
A:LEU227
|
4.2
|
19.0
|
1.0
|
CA
|
A:ALA252
|
4.2
|
16.3
|
1.0
|
CE
|
A:MET226
|
4.2
|
21.6
|
0.3
|
CB
|
A:LEU152
|
4.3
|
19.8
|
0.4
|
SD
|
A:MET226
|
4.3
|
20.7
|
0.3
|
O
|
A:HOH732
|
4.3
|
19.4
|
1.0
|
CB
|
A:LEU152
|
4.3
|
19.0
|
0.6
|
HG
|
A:LEU227
|
4.3
|
22.8
|
1.0
|
CA
|
A:TRP254
|
4.3
|
16.8
|
1.0
|
C
|
A:TRP254
|
4.4
|
18.8
|
1.0
|
SD
|
A:MET226
|
4.4
|
20.3
|
0.7
|
CG
|
A:TRP254
|
4.4
|
17.7
|
1.0
|
CG
|
A:LEU227
|
4.5
|
19.0
|
1.0
|
HD12
|
A:LEU227
|
4.5
|
24.7
|
1.0
|
CAT
|
A:I0W601
|
4.5
|
18.6
|
1.0
|
C
|
A:ALA252
|
4.5
|
17.5
|
1.0
|
HD13
|
A:LEU227
|
4.5
|
24.7
|
1.0
|
HE2
|
A:MET226
|
4.6
|
21.0
|
0.7
|
HZ2
|
A:TRP291
|
4.6
|
20.8
|
1.0
|
HB3
|
A:ALA252
|
4.6
|
20.7
|
1.0
|
HE3
|
A:MET226
|
4.7
|
25.9
|
0.3
|
HB3
|
A:TRP254
|
4.7
|
22.1
|
1.0
|
HD23
|
A:LEU227
|
4.7
|
22.8
|
1.0
|
HD22
|
A:LEU227
|
4.8
|
22.8
|
1.0
|
N
|
A:ASP153
|
4.8
|
17.3
|
1.0
|
CA
|
A:LEU152
|
4.8
|
17.6
|
0.6
|
HG3
|
A:MET226
|
4.8
|
26.0
|
0.7
|
CA
|
A:LEU152
|
4.8
|
18.4
|
0.4
|
CA
|
A:ASP153
|
4.9
|
17.8
|
1.0
|
CE
|
A:MET226
|
4.9
|
17.5
|
0.7
|
HE1
|
A:MET226
|
4.9
|
21.0
|
0.7
|
HE2
|
A:MET226
|
4.9
|
25.9
|
0.3
|
CZ2
|
A:TRP291
|
5.0
|
17.4
|
1.0
|
C
|
A:SER253
|
5.0
|
16.9
|
1.0
|
|
Chlorine binding site 3 out
of 3 in 7qy1
Go back to
Chlorine Binding Sites List in 7qy1
Chlorine binding site 3 out
of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4
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 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl609
b:21.8
occ:1.00
|
HZ1
|
A:LYS449
|
2.3
|
21.9
|
1.0
|
HH
|
A:TYR571
|
2.3
|
24.8
|
1.0
|
HD2
|
A:LYS449
|
3.0
|
21.3
|
1.0
|
HE1
|
A:TYR571
|
3.1
|
22.5
|
1.0
|
NZ
|
A:LYS449
|
3.1
|
18.3
|
1.0
|
OH
|
A:TYR571
|
3.2
|
20.7
|
1.0
|
HE2
|
A:PHE275
|
3.2
|
27.5
|
0.6
|
O
|
A:HOH708
|
3.3
|
26.7
|
1.0
|
HZ3
|
A:LYS449
|
3.5
|
21.9
|
1.0
|
HH
|
A:TYR313
|
3.6
|
30.9
|
1.0
|
HE3
|
A:LYS449
|
3.6
|
22.5
|
1.0
|
HZ2
|
A:LYS449
|
3.7
|
21.9
|
1.0
|
CE
|
A:LYS449
|
3.8
|
18.7
|
1.0
|
OH
|
A:TYR313
|
3.8
|
25.8
|
1.0
|
CD
|
A:LYS449
|
3.8
|
17.8
|
1.0
|
CE1
|
A:TYR571
|
3.8
|
18.8
|
1.0
|
O
|
A:HOH1046
|
3.9
|
18.2
|
0.4
|
CZ
|
A:TYR571
|
4.0
|
17.8
|
1.0
|
CE2
|
A:PHE275
|
4.1
|
22.9
|
0.6
|
HD3
|
A:LYS449
|
4.3
|
21.3
|
1.0
|
HH22
|
A:ARG490
|
4.3
|
22.3
|
1.0
|
O
|
A:HOH1046
|
4.5
|
23.2
|
0.6
|
HD2
|
A:PHE275
|
4.7
|
28.4
|
0.6
|
HE2
|
A:LYS449
|
4.7
|
22.5
|
1.0
|
CD2
|
A:PHE275
|
4.9
|
23.6
|
0.6
|
HG3
|
A:LYS449
|
4.9
|
21.6
|
1.0
|
HB2
|
A:LYS449
|
4.9
|
22.5
|
1.0
|
CG
|
A:LYS449
|
5.0
|
17.9
|
1.0
|
HZ
|
A:PHE275
|
5.0
|
31.7
|
0.6
|
HD11
|
A:ILE312
|
5.0
|
23.2
|
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 03:23:24 2024
|