Chlorine in PDB 7qy2: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2

Enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2:
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2, PDB code: 7qy2 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) 45.89 / 1.55
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.369, 131.369, 155.336, 90, 90, 120
R / Rfree (%) 16.5 / 18.8

Other elements in 7qy2:

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2 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 2 (pdb code 7qy2). 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 2, PDB code: 7qy2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7qy2

Go back to Chlorine Binding Sites List in 7qy2
Chlorine binding site 1 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2


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

b:22.0
occ:1.00
CL1 A:I0Q601 0.0 22.0 1.0
CAU A:I0Q601 1.7 19.6 1.0
CAT A:I0Q601 2.7 19.4 1.0
CAW A:I0Q601 2.7 18.1 1.0
HAT A:I0Q601 2.8 23.3 1.0
HH2 A:TRP291 2.8 23.3 1.0
HAW A:I0Q601 2.9 21.8 1.0
HD11 A:LEU240 3.0 25.8 1.0
HG A:LEU240 3.0 23.7 1.0
HB3 A:GLU236 3.1 23.0 1.0
HE1 A:MET226 3.1 20.1 0.6
HD21 A:LEU240 3.2 23.9 1.0
HG2 A:GLU236 3.4 22.6 1.0
HE1 A:MET226 3.4 31.1 0.4
HA A:GLU236 3.6 23.5 1.0
CG A:LEU240 3.6 19.8 1.0
HE2 A:TYR308 3.7 22.1 1.0
CD1 A:LEU240 3.7 21.5 1.0
CH2 A:TRP291 3.7 19.4 1.0
HD23 A:LEU152 3.7 28.0 0.6
CB A:GLU236 3.8 19.2 1.0
CD2 A:LEU240 3.8 19.9 1.0
HZ2 A:TRP291 3.9 23.2 1.0
CG A:GLU236 4.0 18.8 1.0
HD12 A:LEU240 4.0 25.8 1.0
CAX A:I0Q601 4.0 18.8 1.0
CAS A:I0Q601 4.0 19.0 1.0
HE3 A:MET226 4.0 31.1 0.4
CE A:MET226 4.0 16.8 0.6
CE A:MET226 4.1 25.9 0.4
HD13 A:LEU152 4.1 28.5 0.4
CA A:GLU236 4.2 19.6 1.0
HD23 A:LEU240 4.2 23.9 1.0
HE2 A:MET226 4.2 31.1 0.4
O A:GLU236 4.2 18.7 1.0
HD2 A:TYR308 4.2 19.9 1.0
CZ2 A:TRP291 4.2 19.3 1.0
CE2 A:TYR308 4.3 18.4 1.0
OE1 A:GLU236 4.4 20.3 1.0
HE2 A:MET226 4.4 20.1 0.6
HD12 A:LEU152 4.4 28.5 0.4
CD A:GLU236 4.4 20.0 1.0
HB2 A:SER239 4.5 25.5 1.0
HD13 A:LEU240 4.5 25.8 1.0
CAZ A:I0Q601 4.5 18.8 1.0
CD2 A:TYR308 4.5 16.6 1.0
C A:GLU236 4.6 18.9 1.0
CD2 A:LEU152 4.6 23.4 0.6
HE3 A:MET226 4.6 20.1 0.6
HB2 A:GLU236 4.7 23.0 1.0
HD22 A:LEU240 4.7 23.9 1.0
HD22 A:LEU152 4.7 28.0 0.6
SD A:MET226 4.7 20.2 0.6
CD1 A:LEU152 4.7 23.8 0.4
HAS A:I0Q601 4.8 25.7 1.0
CZ3 A:TRP291 4.8 18.8 1.0
H A:LEU240 4.8 25.1 1.0
HG3 A:GLU236 4.8 22.6 1.0
HZ3 A:TRP291 4.9 22.6 1.0
HD21 A:LEU152 4.9 28.0 0.6
HZ A:PHE274 5.0 24.9 1.0

Chlorine binding site 2 out of 3 in 7qy2

Go back to Chlorine Binding Sites List in 7qy2
Chlorine binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2


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

b:21.2
occ:1.00
CL2 A:I0Q601 0.0 21.2 1.0
CAX A:I0Q601 1.7 18.8 1.0
CAW A:I0Q601 2.7 18.1 1.0
CAZ A:I0Q601 2.7 18.8 1.0
HAW A:I0Q601 2.8 21.8 1.0
HAZ A:I0Q601 2.9 22.6 1.0
HD11 A:LEU227 3.0 26.2 1.0
HB1 A:ALA252 3.1 25.9 1.0
O A:LEU152 3.2 21.2 0.6
HD1 A:TRP254 3.2 22.9 1.0
HB2 A:TRP254 3.2 24.7 1.0
O A:LEU152 3.2 21.0 0.4
H A:TRP254 3.3 24.3 1.0
HD21 A:LEU227 3.3 28.0 1.0
H A:SER253 3.6 24.0 1.0
HB3 A:LEU152 3.7 26.1 0.6
HA A:ALA252 3.7 24.4 1.0
HB2 A:LEU152 3.8 26.3 0.4
CB A:ALA252 3.8 21.6 1.0
HE1 A:MET226 3.9 31.1 0.4
O A:TRP254 3.9 19.3 1.0
N A:TRP254 3.9 20.2 1.0
HB2 A:ALA252 4.0 25.9 1.0
CAU A:I0Q601 4.0 19.6 1.0
CD1 A:LEU227 4.0 21.9 1.0
CD1 A:TRP254 4.0 19.1 1.0
CB A:TRP254 4.0 20.6 1.0
CAS A:I0Q601 4.0 19.0 1.0
C A:LEU152 4.1 20.7 0.6
C A:LEU152 4.1 20.5 0.4
N A:SER253 4.1 20.0 1.0
HB3 A:LEU152 4.1 26.3 0.4
CD2 A:LEU227 4.2 23.3 1.0
CA A:ALA252 4.2 20.4 1.0
HA A:ASP153 4.2 22.8 1.0
SD A:MET226 4.3 25.6 0.4
C A:TRP254 4.3 20.6 1.0
CA A:TRP254 4.3 19.5 1.0
HB2 A:LEU152 4.3 26.1 0.6
O A:HOH739 4.3 19.1 1.0
HG A:LEU227 4.4 27.1 1.0
CB A:LEU152 4.4 21.9 0.4
CE A:MET226 4.4 25.9 0.4
CB A:LEU152 4.4 21.8 0.6
HE3 A:MET226 4.4 31.1 0.4
CG A:TRP254 4.4 18.9 1.0
CG A:LEU227 4.5 22.6 1.0
HD12 A:LEU227 4.5 26.2 1.0
C A:ALA252 4.5 20.7 1.0
HD13 A:LEU227 4.5 26.2 1.0
CAT A:I0Q601 4.5 19.4 1.0
SD A:MET226 4.5 20.2 0.6
HZ2 A:TRP291 4.5 23.2 1.0
HB3 A:ALA252 4.6 25.9 1.0
HD22 A:LEU227 4.7 28.0 1.0
HE2 A:MET226 4.7 20.1 0.6
HD23 A:LEU227 4.7 28.0 1.0
HB3 A:TRP254 4.8 24.7 1.0
HG3 A:MET226 4.9 23.9 0.6
N A:ASP153 4.9 19.5 1.0
CA A:LEU152 4.9 20.4 0.6
CA A:LEU152 4.9 20.5 0.4
C A:SER253 4.9 19.9 1.0
CZ2 A:TRP291 5.0 19.3 1.0
CA A:ASP153 5.0 19.0 1.0

Chlorine binding site 3 out of 3 in 7qy2

Go back to Chlorine Binding Sites List in 7qy2
Chlorine binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2


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

b:23.8
occ:1.00
HZ2 A:LYS449 2.3 24.9 1.0
HH A:TYR571 2.3 27.1 1.0
HD2 A:LYS449 3.1 26.4 1.0
HE1 A:TYR571 3.1 26.0 1.0
NZ A:LYS449 3.1 20.8 1.0
OH A:TYR571 3.2 22.6 1.0
HE2 A:PHE275 3.2 31.3 0.6
O A:HOH716 3.3 27.6 1.0
HZ1 A:LYS449 3.5 24.9 1.0
HH A:TYR313 3.6 31.3 1.0
HE3 A:LYS449 3.7 25.3 1.0
HZ3 A:LYS449 3.7 24.9 1.0
CE A:LYS449 3.8 21.1 1.0
OH A:TYR313 3.8 26.1 1.0
O A:HOH1053 3.8 17.6 0.5
CD A:LYS449 3.8 22.0 1.0
CE1 A:TYR571 3.8 21.6 1.0
CZ A:TYR571 4.0 21.4 1.0
CE2 A:PHE275 4.1 26.1 0.6
HD3 A:LYS449 4.3 26.4 1.0
HH22 A:ARG490 4.3 24.9 1.0
O A:HOH1053 4.7 24.7 0.6
HE2 A:LYS449 4.7 25.3 1.0
HD2 A:PHE275 4.7 32.3 0.6
HZ A:PHE275 4.9 33.6 0.6
HG3 A:LYS449 4.9 26.2 1.0
CD2 A:PHE275 4.9 26.9 0.6
CG A:LYS449 5.0 21.8 1.0
HB2 A:LYS449 5.0 24.4 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 03:23:27 2024

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