Chlorine in PDB 7qy0: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1

Enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1

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

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1, PDB code: 7qy0 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) 34.09 / 1.54
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.447, 131.447, 155.329, 90, 90, 120
R / Rfree (%) 14.9 / 17.3

Other elements in 7qy0:

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1 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 Dichlorophenylpyridine- Based Inhibitor 1 (pdb code 7qy0). 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 1, PDB code: 7qy0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7qy0

Go back to Chlorine Binding Sites List in 7qy0
Chlorine binding site 1 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:21.8
occ:1.00
 CL1 A:I0T601 0.0 21.8 1.0
CAU A:I0T601 1.7 19.6 1.0
CAW A:I0T601 2.7 18.7 1.0
CAT A:I0T601 2.7 19.1 1.0
HAW A:I0T601 2.8 22.5 1.0
HAT A:I0T601 2.9 22.9 1.0
HD11 A:LEU227 3.1 25.6 1.0
HB1 A:ALA252 3.1 24.5 1.0
O A:LEU152 3.1 20.4 0.7
HD1 A:TRP254 3.1 23.5 1.0
O A:LEU152 3.2 20.4 0.3
HB2 A:TRP254 3.2 25.0 1.0
HD21 A:LEU227 3.3 25.1 1.0
H A:TRP254 3.4 22.3 1.0
H A:SER253 3.6 22.6 1.0
HB3 A:LEU152 3.6 24.6 0.7
HB2 A:LEU152 3.7 24.9 0.3
HE1 A:MET226 3.7 27.5 0.4
HA A:ALA252 3.7 23.4 1.0
CB A:ALA252 3.9 20.4 1.0
CD1 A:TRP254 4.0 19.6 1.0
CAX A:I0T601 4.0 19.6 1.0
HB2 A:ALA252 4.0 24.5 1.0
O A:TRP254 4.0 19.1 1.0
CAS A:I0T601 4.0 18.7 1.0
N A:TRP254 4.0 18.6 1.0
CD1 A:LEU227 4.0 21.3 1.0
CB A:TRP254 4.0 20.8 1.0
HB3 A:LEU152 4.0 24.9 0.3
C A:LEU152 4.1 20.2 0.7
C A:LEU152 4.1 20.1 0.3
N A:SER253 4.1 18.8 1.0
HA A:ASP153 4.2 23.3 1.0
CA A:ALA252 4.2 19.5 1.0
SD A:MET226 4.2 22.3 0.4
CD2 A:LEU227 4.2 20.9 1.0
HB2 A:LEU152 4.2 24.6 0.7
O A:HOH735 4.3 20.6 1.0
CB A:LEU152 4.3 20.8 0.3
CE A:MET226 4.3 22.9 0.4
CB A:LEU152 4.3 20.6 0.7
HG A:LEU227 4.4 23.9 1.0
CA A:TRP254 4.4 18.1 1.0
C A:TRP254 4.4 19.2 1.0
CG A:TRP254 4.4 19.9 1.0
HE3 A:MET226 4.4 27.5 0.4
SD A:MET226 4.5 20.7 0.6
CAZ A:I0T601 4.5 19.0 1.0
CG A:LEU227 4.5 19.9 1.0
HD12 A:LEU227 4.5 25.6 1.0
C A:ALA252 4.5 19.0 1.0
HD13 A:LEU227 4.5 25.6 1.0
HE2 A:MET226 4.6 22.8 0.6
HZ2 A:TRP291 4.6 22.5 1.0
HB3 A:ALA252 4.7 24.5 1.0
HD22 A:LEU227 4.8 25.1 1.0
HD23 A:LEU227 4.8 25.1 1.0
HB3 A:TRP254 4.8 25.0 1.0
N A:ASP153 4.8 20.1 1.0
CA A:LEU152 4.8 19.9 0.3
CA A:LEU152 4.8 19.8 0.7
HG3 A:MET226 4.9 24.9 0.6
CE A:MET226 4.9 19.0 0.6
CA A:ASP153 4.9 19.4 1.0
HE1 A:MET226 4.9 22.8 0.6
C A:SER253 5.0 19.4 1.0
CZ2 A:TRP291 5.0 18.8 1.0

Chlorine binding site 2 out of 3 in 7qy0

Go back to Chlorine Binding Sites List in 7qy0
Chlorine binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:21.1
occ:1.00
 CL2 A:I0T601 0.0 21.1 1.0
CAX A:I0T601 1.7 19.6 1.0
CAW A:I0T601 2.7 18.7 1.0
CAZ A:I0T601 2.7 19.0 1.0
HH2 A:TRP291 2.9 22.5 1.0
HAZ A:I0T601 2.9 22.8 1.0
HAW A:I0T601 2.9 22.5 1.0
HD11 A:LEU240 3.0 23.8 1.0
HE1 A:MET226 3.1 22.8 0.6
HB3 A:GLU236 3.1 21.5 1.0
HG A:LEU240 3.1 23.2 1.0
HD21 A:LEU240 3.2 23.5 1.0
HG2 A:GLU236 3.4 20.8 1.0
HE1 A:MET226 3.4 27.5 0.4
HE2 A:TYR308 3.7 21.2 1.0
CG A:LEU240 3.7 19.3 1.0
HA A:GLU236 3.7 22.4 1.0
CD1 A:LEU240 3.7 19.9 1.0
CH2 A:TRP291 3.7 18.8 1.0
HD23 A:LEU152 3.8 28.9 0.7
CD2 A:LEU240 3.8 19.6 1.0
HZ2 A:TRP291 3.8 22.5 1.0
CB A:GLU236 3.8 17.9 1.0
HD12 A:LEU240 4.0 23.8 1.0
CAU A:I0T601 4.0 19.6 1.0
CG A:GLU236 4.0 17.4 1.0
CAS A:I0T601 4.0 18.7 1.0
CE A:MET226 4.0 19.0 0.6
HD13 A:LEU152 4.1 27.8 0.3
HD23 A:LEU240 4.2 23.5 1.0
CE A:MET226 4.2 22.9 0.4
HD2 A:TYR308 4.2 22.5 1.0
CZ2 A:TRP291 4.2 18.8 1.0
HE2 A:MET226 4.2 27.5 0.4
CA A:GLU236 4.2 18.7 1.0
CE2 A:TYR308 4.2 17.7 1.0
O A:GLU236 4.2 17.8 1.0
HD12 A:LEU152 4.3 27.8 0.3
HE3 A:MET226 4.4 27.5 0.4
HE2 A:MET226 4.4 22.8 0.6
OE1 A:GLU236 4.4 19.2 1.0
CD A:GLU236 4.4 19.1 1.0
CD2 A:TYR308 4.5 18.7 1.0
CAT A:I0T601 4.5 19.1 1.0
HD13 A:LEU240 4.5 23.8 1.0
HB2 A:SER239 4.5 23.7 1.0
C A:GLU236 4.6 17.9 1.0
HE3 A:MET226 4.6 22.8 0.6
CD2 A:LEU152 4.6 24.1 0.7
HD22 A:LEU240 4.7 23.5 1.0
CD1 A:LEU152 4.7 23.1 0.3
HB2 A:GLU236 4.7 21.5 1.0
SD A:MET226 4.8 20.7 0.6
HAS A:I0T601 4.8 21.2 1.0
CZ3 A:TRP291 4.8 18.2 1.0
HD22 A:LEU152 4.9 28.9 0.7
H A:LEU240 4.9 22.1 1.0
HG3 A:GLU236 4.9 20.8 1.0
HZ3 A:TRP291 4.9 21.9 1.0
HD21 A:LEU152 5.0 28.9 0.7
HZ A:PHE274 5.0 23.3 1.0

Chlorine binding site 3 out of 3 in 7qy0

Go back to Chlorine Binding Sites List in 7qy0
Chlorine binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1


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

b:22.5
occ:1.00
 HZ2 A:LYS449 2.3 24.5 1.0
HH A:TYR571 2.3 24.3 1.0
NZ A:LYS449 3.1 20.4 1.0
HD2 A:LYS449 3.1 23.1 1.0
HE1 A:TYR571 3.1 20.9 1.0
HE2 A:PHE275 3.2 37.6 0.6
OH A:TYR571 3.2 20.3 1.0
O A:HOH721 3.3 26.1 1.0
HZ1 A:LYS449 3.4 24.5 1.0
HH A:TYR313 3.5 32.1 1.0
HE3 A:LYS449 3.6 25.0 1.0
HZ3 A:LYS449 3.7 24.5 1.0
CE A:LYS449 3.7 20.9 1.0
OH A:TYR313 3.8 26.7 1.0
CE1 A:TYR571 3.9 17.4 1.0
O A:HOH1063 3.9 20.3 0.4
CD A:LYS449 3.9 19.2 1.0
CZ A:TYR571 4.0 18.8 1.0
CE2 A:PHE275 4.1 31.3 0.6
HH22 A:ARG490 4.3 23.7 1.0
HD3 A:LYS449 4.4 23.1 1.0
O A:HOH1063 4.6 22.6 0.6
HE1 A:PHE275 4.6 23.5 0.4
HE2 A:LYS449 4.7 25.0 1.0
HZ A:PHE275 4.7 39.2 0.6
HD2 A:PHE275 4.8 37.9 0.6
HG3 A:LYS449 4.9 23.2 1.0
CZ A:PHE275 4.9 32.7 0.6
CD2 A:PHE275 5.0 31.6 0.6
CG A:LYS449 5.0 19.4 1.0
HB2 A:LYS449 5.0 22.3 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 03:23:21 2024

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