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Calcium in PDB 6hzc: X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba

Enzymatic activity of X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba:
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba, PDB code: 6hzc was solved by S.O.Dahms, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.97 / 1.90
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.689, 131.689, 155.339, 90.00, 90.00, 120.00
R / Rfree (%) 16.4 / 18.3

Other elements in 6hzc:

The structure of X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba also contains other interesting chemical elements:

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

Calcium Binding Sites:

The binding sites of Calcium atom in the X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba (pdb code 6hzc). 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 Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba, PDB code: 6hzc:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 6hzc

Go back to Calcium Binding Sites List in 6hzc
Calcium binding site 1 out of 3 in the X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba


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 Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca601

b:31.8
occ:1.00
 O A:HOH868 2.4 31.8 1.0
O A:HOH872 2.4 31.5 1.0
OD2 A:ASP174 2.4 28.6 1.0
OD2 A:ASP179 2.4 36.3 1.0
O A:ASP181 2.4 28.9 1.0
O A:HOH1043 2.5 35.0 1.0
OD1 A:ASP179 2.6 32.5 1.0
CG A:ASP179 2.9 34.2 1.0
CG A:ASP174 3.3 30.9 1.0
CB A:ASP174 3.5 30.6 1.0
C A:ASP181 3.6 29.4 1.0
CB A:ASP181 4.1 35.2 1.0
CA A:ASP181 4.2 29.7 1.0
N A:ASP181 4.4 31.1 1.0
CB A:ASP179 4.4 30.8 1.0
NH2 A:ARG225 4.4 33.1 1.0
OD1 A:ASP174 4.4 27.2 1.0
CB A:ASP177 4.5 36.7 1.0
CG A:ASP181 4.6 40.2 1.0
O A:HOH1093 4.6 45.3 1.0
OD2 A:ASP177 4.7 45.0 1.0
N A:PRO182 4.7 29.7 1.0
N A:GLN183 4.9 31.6 1.0
CA A:PRO182 4.9 31.5 1.0
O A:GLN183 4.9 29.7 1.0
OD2 A:ASP181 5.0 38.8 1.0

Calcium binding site 2 out of 3 in 6hzc

Go back to Calcium Binding Sites List in 6hzc
Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba


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 Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca602

b:29.0
occ:1.00
 O A:VAL210 2.3 28.2 1.0
O A:VAL205 2.3 31.6 1.0
OD2 A:ASP115 2.4 28.2 1.0
OD1 A:ASP162 2.4 31.7 1.0
O A:GLY212 2.5 29.2 1.0
OD2 A:ASP162 2.6 29.4 1.0
OD1 A:ASN208 2.6 31.1 1.0
CG A:ASP162 2.8 30.5 1.0
C A:VAL210 3.4 34.1 1.0
CG A:ASP115 3.5 25.0 1.0
C A:VAL205 3.5 28.3 1.0
CG A:ASN208 3.6 32.0 1.0
C A:GLY212 3.7 27.1 1.0
ND2 A:ASN208 4.0 27.9 1.0
CB A:ASP115 4.1 29.8 1.0
N A:GLY212 4.2 27.6 1.0
CA A:VAL210 4.2 32.1 1.0
N A:VAL210 4.2 30.1 1.0
C A:CYS211 4.3 32.6 1.0
CB A:VAL210 4.3 33.1 1.0
CB A:ASP162 4.3 27.0 1.0
N A:VAL205 4.4 28.7 1.0
N A:ALA206 4.4 28.4 1.0
CA A:GLY212 4.4 27.2 1.0
CA A:VAL205 4.4 27.5 1.0
CA A:ALA206 4.4 28.9 1.0
OD1 A:ASP115 4.4 29.7 1.0
N A:CYS211 4.5 29.1 1.0
O A:CYS211 4.6 29.1 1.0
O A:HOH861 4.6 26.2 1.0
N A:VAL213 4.7 25.4 1.0
CA A:CYS211 4.8 33.7 1.0
C A:ALA206 4.8 32.1 1.0
CB A:VAL205 4.8 35.3 1.0
CA A:VAL213 4.8 24.2 1.0
N A:ASN208 4.8 26.7 1.0
CG1 A:VAL210 4.8 31.7 1.0
CG1 A:VAL213 4.8 29.2 1.0
CB A:CYS211 4.9 31.9 1.0
C A:ALA204 4.9 25.0 1.0
N A:ASN207 4.9 32.1 1.0
CB A:ASN208 4.9 33.9 1.0

Calcium binding site 3 out of 3 in 6hzc

Go back to Calcium Binding Sites List in 6hzc
Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba


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 Cyclic Inhibitor C[Glutaryl-Bvk-Lys-Arg-Arg-Tle-Lys]-4-Amba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:21.3
occ:1.00
 O A:HOH809 2.4 18.8 1.0
OD2 A:ASP301 2.4 19.3 1.0
OD1 A:ASP258 2.4 22.2 1.0
OE1 A:GLU331 2.4 22.7 1.0
O A:HOH890 2.4 21.4 1.0
O A:HOH838 2.4 21.8 1.0
OE2 A:GLU331 2.5 22.2 1.0
CD A:GLU331 2.8 21.2 1.0
CG A:ASP301 3.3 24.1 1.0
CG A:ASP258 3.4 25.8 1.0
OD1 A:ASP301 4.0 21.1 1.0
CB A:ASP258 4.1 24.5 1.0
CA A:ASP258 4.1 22.7 1.0
CB A:ASP301 4.1 19.4 1.0
N35 B:00S6 4.2 22.6 1.0
O A:HOH878 4.2 26.0 1.0
CG A:GLU331 4.3 20.9 1.0
OD2 A:ASP258 4.3 25.4 1.0
O A:SER302 4.5 22.2 1.0
O A:HOH910 4.5 23.7 1.0
O A:GLU257 4.5 22.0 1.0
O A:SER293 4.5 19.1 1.0
OD2 A:ASP306 4.6 24.1 1.0
CA A:GLY294 4.6 19.8 1.0
CB A:ASP306 4.7 21.9 1.0
N A:ASP258 4.8 26.0 1.0
CA A:CYS303 4.8 19.9 1.0
N A:GLY296 4.8 22.8 1.0
C27 B:00S6 4.8 22.4 1.0
O A:PRO256 4.9 21.9 1.0
C A:SER302 4.9 25.7 1.0
CA A:GLY296 5.0 22.7 1.0
C A:GLU257 5.0 20.0 1.0

Reference:

T.Van Lam Van, T.Ivanova, K.Hardes, M.R.Heindl, R.E.Morty, E.Bottcher-Friebertshauser, I.Lindberg, M.E.Than, S.O.Dahms, T.Steinmetzer. Design, Synthesis, and Characterization of Macrocyclic Inhibitors of the Proprotein Convertase Furin. Chemmedchem V. 14 673 2019.
ISSN: ESSN 1860-7187
PubMed: 30680958
DOI: 10.1002/CMDC.201800807
Page generated: Tue Jul 16 08:36:08 2024

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