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:
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: Sat Dec 12 06:10:35 2020
|