Atomistry » Calcium » PDB 7nif-7o1w » 7o1u
Atomistry »
  Calcium »
    PDB 7nif-7o1w »
      7o1u »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy