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Calcium in PDB 7o1u: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)

Enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241):
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241), PDB code: 7o1u 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) 47.25 / 1.70
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.714, 131.714, 155.727, 90, 90, 120
R / Rfree (%) 15.5 / 16.7

Other elements in 7o1u:

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Sodium (Na) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241) (pdb code 7o1u). 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 1 (BEV241), PDB code: 7o1u:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 7o1u

Go back to Calcium Binding Sites List in 7o1u
Calcium binding site 1 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca602

b:25.6
occ:1.00
 OD2 A:ASP174 2.3 24.2 1.0
O A:HOH900 2.4 27.1 1.0
O A:HOH882 2.4 28.5 1.0
O A:ASP181 2.4 26.1 1.0
O A:HOH1116 2.4 27.3 1.0
OD1 A:ASP179 2.5 30.4 1.0
OD2 A:ASP179 2.6 30.4 1.0
CG A:ASP179 2.9 31.4 1.0
HB3 A:ASP181 3.3 36.2 1.0
HB2 A:ASP174 3.3 27.8 1.0
CG A:ASP174 3.3 26.0 1.0
HB3 A:ASP174 3.5 27.8 1.0
CB A:ASP174 3.6 23.1 1.0
C A:ASP181 3.6 25.6 1.0
HB2 A:ASP177 3.7 30.0 1.0
HH21 A:ARG225 3.9 36.0 1.0
H A:ASP181 3.9 29.9 1.0
CB A:ASP181 4.1 30.1 1.0
HD3 A:ARG225 4.2 27.6 1.0
CA A:ASP181 4.2 25.4 1.0
HA A:PRO182 4.4 31.2 1.0
N A:ASP181 4.4 24.9 1.0
H A:GLN183 4.4 29.7 1.0
CB A:ASP179 4.4 29.4 1.0
OD1 A:ASP174 4.5 24.7 1.0
NH2 A:ARG225 4.5 30.0 1.0
HB3 A:ASP177 4.6 30.0 1.0
CB A:ASP177 4.6 25.0 1.0
CG A:ASP181 4.6 35.1 1.0
O A:HOH1128 4.6 37.5 1.0
O A:DMS612 4.6 39.5 0.8
OD2 A:ASP177 4.7 34.5 1.0
HH22 A:ARG225 4.7 36.0 1.0
N A:PRO182 4.7 25.2 1.0
H13 A:DMS612 4.8 60.5 0.8
HB2 A:ASP179 4.8 35.3 1.0
HB3 A:ASP179 4.8 35.3 1.0
HB2 A:ASP181 4.8 36.2 1.0
N A:GLN183 4.8 24.7 1.0
O A:HOH899 4.9 43.7 1.0
O A:GLN183 4.9 23.7 1.0
CA A:PRO182 4.9 26.0 1.0
OD1 A:ASP181 5.0 28.5 1.0

Calcium binding site 2 out of 3 in 7o1u

Go back to Calcium Binding Sites List in 7o1u
Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:23.9
occ:1.00
 O A:VAL210 2.3 26.6 1.0
O A:VAL205 2.3 25.4 1.0
OD2 A:ASP115 2.3 27.9 1.0
OD1 A:ASP162 2.4 27.0 1.0
O A:GLY212 2.4 24.8 1.0
OD1 A:ASN208 2.5 25.9 1.0
OD2 A:ASP162 2.6 24.5 1.0
CG A:ASP162 2.8 29.4 1.0
CG A:ASP115 3.5 28.2 1.0
C A:VAL210 3.5 27.9 1.0
C A:VAL205 3.5 26.7 1.0
HD21 A:ASN208 3.5 31.5 1.0
CG A:ASN208 3.5 30.1 1.0
H A:VAL210 3.5 32.6 1.0
HB A:VAL210 3.6 36.6 1.0
C A:GLY212 3.6 27.5 1.0
HB3 A:ASP115 3.6 31.6 1.0
HA A:ALA206 3.7 29.4 1.0
HG12 A:VAL213 3.9 30.5 1.0
ND2 A:ASN208 3.9 26.2 1.0
HA A:VAL213 4.0 25.7 1.0
H A:ASN208 4.0 35.6 1.0
HB2 A:CYS211 4.1 32.2 0.4
CB A:ASP115 4.1 26.3 1.0
N A:GLY212 4.2 23.0 1.0
HB1 A:ALA204 4.2 27.6 1.0
HB A:VAL205 4.2 36.0 1.0
CA A:VAL210 4.2 28.3 1.0
N A:VAL210 4.2 27.1 1.0
HB3 A:CYS211 4.2 32.1 0.6
C A:CYS211 4.3 27.9 0.4
C A:CYS211 4.3 27.9 0.6
CB A:VAL210 4.3 30.5 1.0
H A:GLY212 4.3 27.6 0.6
H A:GLY212 4.3 27.6 0.4
HG12 A:VAL210 4.3 33.6 1.0
CA A:GLY212 4.4 22.3 1.0
N A:ALA206 4.4 27.0 1.0
CB A:ASP162 4.4 27.8 1.0
CA A:ALA206 4.4 24.5 1.0
OD1 A:ASP115 4.4 29.4 1.0
CA A:VAL205 4.4 25.6 1.0
N A:VAL205 4.5 22.8 1.0
HA2 A:GLY212 4.5 26.8 1.0
N A:CYS211 4.5 25.8 0.4
H A:VAL205 4.5 27.4 1.0
N A:CYS211 4.5 25.7 0.6
HG12 A:VAL205 4.6 33.2 1.0
O A:CYS211 4.6 27.2 0.6
O A:CYS211 4.6 27.2 0.4
HB2 A:ASP115 4.6 31.6 1.0
H A:ASN207 4.6 33.5 1.0
N A:VAL213 4.6 26.2 1.0
HA A:ASP162 4.6 33.9 1.0
O A:HOH971 4.7 22.9 1.0
CA A:VAL213 4.7 21.4 1.0
HB2 A:ASP162 4.7 33.4 1.0
CG1 A:VAL213 4.7 25.4 1.0
HD22 A:ASN208 4.7 31.5 1.0
CB A:VAL205 4.8 30.0 1.0
CA A:CYS211 4.8 24.6 0.4
C A:ALA206 4.8 31.3 1.0
HB3 A:ASP162 4.8 33.4 1.0
N A:ASN208 4.8 29.7 1.0
CA A:CYS211 4.8 24.5 0.6
CB A:ASN208 4.9 30.4 1.0
N A:ASN207 4.9 27.9 1.0
CB A:CYS211 4.9 26.9 0.4
HD2 A:PRO116 4.9 34.1 1.0
CG1 A:VAL210 4.9 28.0 1.0
HG13 A:VAL213 4.9 30.5 1.0
C A:ALA204 4.9 23.2 1.0
CB A:CYS211 5.0 26.7 0.6
CB A:ALA204 5.0 23.0 1.0
HB3 A:ALA204 5.0 27.6 1.0

Calcium binding site 3 out of 3 in 7o1u

Go back to Calcium Binding Sites List in 7o1u
Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca604

b:16.8
occ:1.00
 OD1 A:ASP258 2.3 17.7 1.0
O A:HOH802 2.4 15.7 1.0
OD2 A:ASP301 2.4 16.9 1.0
OE1 A:GLU331 2.4 16.4 1.0
OE2 A:GLU331 2.5 18.5 1.0
O A:HOH978 2.5 16.1 1.0
O A:HOH1049 2.5 16.6 1.0
CD A:GLU331 2.8 17.7 1.0
CG A:ASP301 3.3 17.4 1.0
HA A:ASP258 3.4 20.2 1.0
CG A:ASP258 3.4 19.3 1.0
HB2 A:ASP306 3.6 20.7 1.0
HA3 A:GLY294 3.7 22.1 1.0
HAZ A:UYN601 3.8 24.0 0.5
HB3 A:ASP301 3.8 18.9 1.0
HAZ A:UYN601 3.8 23.9 0.5
HA A:CYS303 3.9 18.5 1.0
HA0 A:UYN601 3.9 24.0 0.5
OD1 A:ASP301 3.9 17.5 1.0
HA0 A:UYN601 3.9 23.9 0.5
NAU A:UYN601 4.1 20.0 0.5
NAU A:UYN601 4.1 19.9 0.5
CB A:ASP301 4.1 15.7 1.0
HB3 A:CYS303 4.1 20.8 1.0
CA A:ASP258 4.2 16.8 1.0
CB A:ASP258 4.2 19.0 1.0
H A:GLY296 4.3 20.6 1.0
HA3 A:GLY296 4.3 20.0 1.0
HB3 A:ASP258 4.3 22.8 1.0
OD2 A:ASP258 4.3 19.3 1.0
CG A:GLU331 4.3 17.2 1.0
O A:HOH863 4.3 17.9 1.0
O A:HOH937 4.4 18.7 1.0
HB3 A:ASP306 4.4 20.7 1.0
CB A:ASP306 4.4 17.2 1.0
H A:ASN295 4.5 20.8 1.0
HB2 A:ASP301 4.5 18.9 1.0
CA A:GLY294 4.6 18.4 1.0
OD2 A:ASP306 4.6 18.1 1.0
O A:SER293 4.6 18.0 1.0
HA2 A:GLY294 4.6 22.1 1.0
HG2 A:GLU331 4.7 20.7 1.0
HG3 A:GLU331 4.7 20.7 1.0
CA A:CYS303 4.7 15.4 1.0
O A:GLU257 4.8 19.6 0.6
O A:GLU257 4.8 19.5 0.5
CB A:CYS303 4.9 17.3 1.0
N A:GLY296 4.9 17.1 1.0
HG2 A:PRO256 5.0 27.6 1.0
O A:PRO256 5.0 17.4 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 02:25:10 2024

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