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Calcium in PDB 7o1w: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl

Enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl:
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl, PDB code: 7o1w was solved by S.O.Dahms, H.Brandstetter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.00 / 1.80
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.567, 131.567, 155.968, 90, 90, 120
R / Rfree (%) 16 / 17.9

Other elements in 7o1w:

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl also contains other interesting chemical elements:

Sodium (Na) 3 atoms
Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl (pdb code 7o1w). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl, PDB code: 7o1w:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 7o1w

Go back to Calcium Binding Sites List in 7o1w
Calcium binding site 1 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca604

b:29.8
occ:1.00
 OD2 A:ASP174 2.4 26.1 1.0
O A:HOH922 2.4 29.6 1.0
O A:HOH842 2.4 30.6 1.0
O A:ASP181 2.5 29.7 1.0
O A:HOH1061 2.5 33.3 1.0
OD1 A:ASP179 2.6 35.3 1.0
OD2 A:ASP179 2.6 35.6 1.0
CG A:ASP179 2.9 35.0 1.0
HB3 A:ASP181 3.3 41.2 1.0
HB2 A:ASP174 3.3 34.6 1.0
CG A:ASP174 3.3 27.8 1.0
HB3 A:ASP174 3.4 34.6 1.0
CB A:ASP174 3.6 28.8 1.0
C A:ASP181 3.6 29.2 1.0
HB2 A:ASP177 3.8 36.7 1.0
HH21 A:ARG225 3.8 37.4 1.0
H A:ASP181 3.9 34.1 1.0
CB A:ASP181 4.1 34.3 1.0
HD3 A:ARG225 4.2 31.5 1.0
CA A:ASP181 4.3 27.3 1.0
H A:GLN183 4.4 35.3 1.0
HA A:PRO182 4.4 33.2 1.0
N A:ASP181 4.4 28.4 1.0
NH2 A:ARG225 4.4 31.1 1.0
OD1 A:ASP174 4.5 28.6 1.0
CB A:ASP179 4.5 32.2 1.0
HB3 A:ASP177 4.5 36.7 1.0
CB A:ASP177 4.6 30.5 1.0
CG A:ASP181 4.6 37.2 1.0
HH22 A:ARG225 4.6 37.4 1.0
O A:HOH1078 4.6 40.0 1.0
O A:DMS614 4.6 44.3 0.8
N A:PRO182 4.7 27.9 1.0
OD2 A:ASP177 4.7 37.2 1.0
H13 A:DMS614 4.8 59.2 0.8
HB2 A:ASP179 4.8 38.7 1.0
HB3 A:ASP179 4.8 38.7 1.0
N A:GLN183 4.8 29.3 1.0
HB2 A:ASP181 4.9 41.2 1.0
O A:GLN183 4.9 26.4 1.0
CA A:PRO182 4.9 27.6 1.0
O A:HOH899 5.0 42.7 1.0

Calcium binding site 2 out of 3 in 7o1w

Go back to Calcium Binding Sites List in 7o1w
Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca605

b:27.9
occ:1.00
 O A:VAL205 2.3 30.0 1.0
O A:VAL210 2.3 29.7 1.0
OD2 A:ASP115 2.3 31.8 1.0
OD1 A:ASP162 2.3 30.9 1.0
O A:GLY212 2.4 28.9 1.0
OD1 A:ASN208 2.5 28.7 1.0
OD2 A:ASP162 2.6 29.1 1.0
CG A:ASP162 2.8 33.8 1.0
CG A:ASP115 3.5 33.3 1.0
C A:VAL210 3.5 32.8 1.0
C A:VAL205 3.5 31.9 1.0
CG A:ASN208 3.5 31.4 1.0
HD21 A:ASN208 3.5 33.2 1.0
H A:VAL210 3.6 36.4 1.0
C A:GLY212 3.6 30.9 1.0
HB A:VAL210 3.6 39.5 1.0
HB3 A:ASP115 3.6 34.8 1.0
HA A:ALA206 3.7 34.2 1.0
ND2 A:ASN208 3.9 27.6 1.0
HG12 A:VAL213 3.9 36.6 1.0
HA A:VAL213 4.0 32.2 1.0
H A:ASN208 4.0 38.5 1.0
HB2 A:CYS211 4.1 33.0 0.4
CB A:ASP115 4.1 29.0 1.0
N A:GLY212 4.2 26.8 1.0
HB1 A:ALA204 4.2 32.2 1.0
HB A:VAL205 4.2 39.6 1.0
CA A:VAL210 4.2 34.0 1.0
N A:VAL210 4.2 30.3 1.0
HB3 A:CYS211 4.2 32.5 0.6
C A:CYS211 4.3 30.7 0.4
C A:CYS211 4.3 30.7 0.6
H A:GLY212 4.3 32.2 0.6
H A:GLY212 4.3 32.2 0.4
CB A:VAL210 4.3 32.9 1.0
N A:ALA206 4.3 30.8 1.0
CB A:ASP162 4.3 31.2 1.0
CA A:GLY212 4.4 28.7 1.0
CA A:ALA206 4.4 28.4 1.0
HG12 A:VAL210 4.4 38.3 1.0
OD1 A:ASP115 4.4 31.8 1.0
CA A:VAL205 4.4 29.1 1.0
N A:VAL205 4.4 25.2 1.0
H A:VAL205 4.5 30.3 1.0
N A:CYS211 4.5 28.5 0.4
N A:CYS211 4.5 28.5 0.6
HG12 A:VAL205 4.5 37.7 1.0
HA2 A:GLY212 4.5 34.5 1.0
O A:CYS211 4.6 28.9 0.6
O A:CYS211 4.6 28.9 0.4
HB2 A:ASP115 4.6 34.8 1.0
H A:ASN207 4.6 39.5 1.0
N A:VAL213 4.6 29.5 1.0
HA A:ASP162 4.6 37.5 1.0
HB2 A:ASP162 4.7 37.5 1.0
O A:HOH952 4.7 25.7 1.0
CA A:VAL213 4.7 26.8 1.0
HD22 A:ASN208 4.7 33.2 1.0
CB A:VAL205 4.8 33.0 1.0
CG1 A:VAL213 4.8 30.4 1.0
C A:ALA206 4.8 34.0 1.0
CA A:CYS211 4.8 27.4 0.4
HB3 A:ASP162 4.8 37.5 1.0
N A:ASN208 4.8 32.0 1.0
CB A:ASN208 4.8 33.6 1.0
CA A:CYS211 4.8 27.3 0.6
CB A:CYS211 4.9 27.5 0.4
HG13 A:VAL213 4.9 36.6 1.0
N A:ASN207 4.9 32.9 1.0
HD2 A:PRO116 4.9 39.2 1.0
C A:ALA204 4.9 25.2 1.0
CG1 A:VAL210 4.9 31.9 1.0
CB A:CYS211 5.0 27.0 0.6

Calcium binding site 3 out of 3 in 7o1w

Go back to Calcium Binding Sites List in 7o1w
Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca606

b:20.5
occ:1.00
 OD1 A:ASP258 2.3 20.4 1.0
O A:HOH769 2.4 18.9 1.0
OE1 A:GLU331 2.4 17.8 1.0
O A:HOH885 2.4 20.5 1.0
OD2 A:ASP301 2.4 20.5 1.0
OE2 A:GLU331 2.5 20.9 1.0
O A:HOH1008 2.5 19.1 1.0
CD A:GLU331 2.8 20.5 1.0
CG A:ASP301 3.3 18.9 1.0
HA A:ASP258 3.4 28.2 1.0
CG A:ASP258 3.4 20.9 1.0
HB2 A:ASP306 3.6 21.4 1.0
HA3 A:GLY294 3.7 25.6 1.0
HA A:CYS303 3.9 22.2 1.0
HB3 A:ASP301 3.9 22.0 1.0
OD1 A:ASP301 3.9 20.0 1.0
H13 A:UYQ601 3.9 23.9 0.9
CB A:ASP258 4.2 23.0 1.0
HB3 A:CYS303 4.2 20.4 1.0
HB3 A:ASP258 4.2 27.7 1.0
CB A:ASP301 4.2 18.3 1.0
CA A:ASP258 4.2 23.5 1.0
H12 A:UYQ601 4.2 23.9 0.9
OD2 A:ASP258 4.3 21.1 1.0
N7 A:UYQ601 4.3 19.9 0.9
HA3 A:GLY296 4.3 25.3 1.0
H A:GLY296 4.3 22.6 1.0
CG A:GLU331 4.3 20.0 1.0
O A:HOH797 4.3 21.2 1.0
HB3 A:ASP306 4.4 21.4 1.0
CB A:ASP306 4.4 17.8 1.0
O A:HOH897 4.4 22.3 1.0
OD2 A:ASP306 4.5 20.9 1.0
O A:SER293 4.6 20.1 1.0
CA A:GLY294 4.6 21.3 1.0
HB2 A:ASP301 4.6 22.0 1.0
H A:ASN295 4.6 22.9 1.0
HA2 A:GLY294 4.7 25.6 1.0
HG2 A:GLU331 4.7 24.1 1.0
HG3 A:GLU331 4.7 24.1 1.0
CA A:CYS303 4.7 18.4 1.0
CB A:CYS303 4.9 17.0 1.0
N A:GLY296 4.9 18.8 1.0
HG2 A:PRO256 4.9 31.8 1.0
O A:GLU257 4.9 23.1 1.0
O A:PRO256 4.9 19.9 1.0
CG A:ASP306 5.0 21.0 1.0
N A:ASP258 5.0 22.0 1.0

Reference:

S.O.Dahms, T.Haider, G.Klebe, T.Steinmetzer, H.Brandstetter. Off-State-Specific Inhibition of the Proprotein Convertase Furin. Acs Chem.Biol. 2021.
ISSN: ESSN 1554-8937
PubMed: 34415722
DOI: 10.1021/ACSCHEMBIO.1C00411
Page generated: Fri Jul 19 02:25:21 2024

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