Calcium in PDB 6hle: X-Ray Structure of Furin in Complex with the P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba
Enzymatic activity of X-Ray Structure of Furin in Complex with the P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba
All present enzymatic activity of X-Ray Structure of Furin in Complex with the P6-P2-Cyclized Peptide H- 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 P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba, PDB code: 6hle
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)
|
43.57 /
1.99
|
Space group
|
P 65 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
133.095,
133.095,
157.563,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
16.7 /
19.1
|
Other elements in 6hle:
The structure of X-Ray Structure of Furin in Complex with the P6-P2-Cyclized Peptide H- 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 P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba
(pdb code 6hle). 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 P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba, PDB code: 6hle:
Jump to Calcium binding site number:
1;
2;
3;
Calcium binding site 1 out
of 3 in 6hle
Go back to
Calcium Binding Sites List in 6hle
Calcium binding site 1 out
of 3 in the X-Ray Structure of Furin in Complex with the P6-P2-Cyclized Peptide H- 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 P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca601
b:32.9
occ:1.00
|
O
|
A:HOH900
|
2.3
|
30.4
|
1.0
|
OD2
|
A:ASP174
|
2.4
|
29.1
|
1.0
|
O
|
A:HOH804
|
2.4
|
33.6
|
1.0
|
O
|
A:ASP181
|
2.5
|
31.0
|
1.0
|
OD1
|
A:ASP179
|
2.5
|
35.1
|
1.0
|
O
|
A:HOH1011
|
2.5
|
38.7
|
1.0
|
OD2
|
A:ASP179
|
2.7
|
43.1
|
1.0
|
CG
|
A:ASP179
|
3.0
|
37.3
|
1.0
|
CG
|
A:ASP174
|
3.4
|
30.6
|
1.0
|
CB
|
A:ASP174
|
3.6
|
33.3
|
1.0
|
C
|
A:ASP181
|
3.6
|
29.1
|
1.0
|
CB
|
A:ASP181
|
4.1
|
36.9
|
1.0
|
CA
|
A:ASP181
|
4.3
|
32.0
|
1.0
|
N
|
A:ASP181
|
4.4
|
30.1
|
1.0
|
OD1
|
A:ASP174
|
4.5
|
28.9
|
1.0
|
CB
|
A:ASP179
|
4.5
|
33.8
|
1.0
|
NH2
|
A:ARG225
|
4.5
|
34.7
|
1.0
|
CG
|
A:ASP181
|
4.6
|
44.5
|
1.0
|
CB
|
A:ASP177
|
4.6
|
36.2
|
1.0
|
O
|
A:HOH1071
|
4.7
|
44.7
|
1.0
|
N
|
A:PRO182
|
4.7
|
29.9
|
1.0
|
OD2
|
A:ASP177
|
4.8
|
46.8
|
1.0
|
N
|
A:GLN183
|
4.8
|
32.3
|
1.0
|
O
|
A:GLN183
|
4.9
|
27.5
|
1.0
|
CA
|
A:PRO182
|
4.9
|
30.6
|
1.0
|
OD2
|
A:ASP181
|
4.9
|
45.7
|
1.0
|
|
Calcium binding site 2 out
of 3 in 6hle
Go back to
Calcium Binding Sites List in 6hle
Calcium binding site 2 out
of 3 in the X-Ray Structure of Furin in Complex with the P6-P2-Cyclized Peptide H- 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 P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca602
b:29.9
occ:1.00
|
O
|
A:VAL210
|
2.3
|
30.5
|
1.0
|
O
|
A:VAL205
|
2.3
|
32.9
|
1.0
|
OD2
|
A:ASP115
|
2.4
|
29.0
|
1.0
|
O
|
A:GLY212
|
2.4
|
28.6
|
1.0
|
OD1
|
A:ASP162
|
2.5
|
33.4
|
1.0
|
OD2
|
A:ASP162
|
2.6
|
31.0
|
1.0
|
OD1
|
A:ASN208
|
2.6
|
30.7
|
1.0
|
CG
|
A:ASP162
|
2.9
|
32.6
|
1.0
|
C
|
A:VAL210
|
3.5
|
35.0
|
1.0
|
CG
|
A:ASP115
|
3.5
|
28.5
|
1.0
|
C
|
A:VAL205
|
3.5
|
28.6
|
1.0
|
CG
|
A:ASN208
|
3.6
|
34.9
|
1.0
|
C
|
A:GLY212
|
3.7
|
32.6
|
1.0
|
ND2
|
A:ASN208
|
4.0
|
28.0
|
1.0
|
CB
|
A:ASP115
|
4.2
|
32.2
|
1.0
|
N
|
A:GLY212
|
4.2
|
31.6
|
1.0
|
CA
|
A:VAL210
|
4.3
|
32.5
|
1.0
|
N
|
A:VAL210
|
4.3
|
32.2
|
1.0
|
C
|
A:CYS211
|
4.3
|
33.6
|
1.0
|
CB
|
A:VAL210
|
4.4
|
36.0
|
1.0
|
CB
|
A:ASP162
|
4.4
|
28.4
|
1.0
|
CA
|
A:GLY212
|
4.4
|
28.1
|
1.0
|
N
|
A:ALA206
|
4.4
|
30.2
|
1.0
|
CA
|
A:ALA206
|
4.4
|
30.0
|
1.0
|
CA
|
A:VAL205
|
4.5
|
28.5
|
1.0
|
N
|
A:VAL205
|
4.5
|
30.4
|
1.0
|
OD1
|
A:ASP115
|
4.5
|
30.0
|
1.0
|
N
|
A:CYS211
|
4.5
|
33.2
|
1.0
|
O
|
A:CYS211
|
4.6
|
31.1
|
1.0
|
N
|
A:VAL213
|
4.7
|
26.7
|
1.0
|
O
|
A:HOH868
|
4.7
|
27.9
|
1.0
|
CG1
|
A:VAL213
|
4.8
|
33.3
|
1.0
|
CA
|
A:VAL213
|
4.8
|
25.9
|
1.0
|
CB
|
A:VAL205
|
4.8
|
31.6
|
1.0
|
C
|
A:ALA206
|
4.8
|
35.1
|
1.0
|
CA
|
A:CYS211
|
4.8
|
31.8
|
1.0
|
N
|
A:ASN208
|
4.9
|
31.0
|
1.0
|
C
|
A:ALA204
|
4.9
|
26.6
|
1.0
|
CB
|
A:CYS211
|
4.9
|
30.5
|
1.0
|
N
|
A:ASN207
|
4.9
|
34.6
|
1.0
|
CB
|
A:ASN208
|
5.0
|
34.6
|
1.0
|
CG1
|
A:VAL210
|
5.0
|
31.4
|
1.0
|
|
Calcium binding site 3 out
of 3 in 6hle
Go back to
Calcium Binding Sites List in 6hle
Calcium binding site 3 out
of 3 in the X-Ray Structure of Furin in Complex with the P6-P2-Cyclized Peptide H- 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 P6-P2-Cyclized Peptide H- Lys-Arg-Arg-Tle-Lys-4-Amba within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca603
b:23.1
occ:1.00
|
OD1
|
A:ASP258
|
2.4
|
23.4
|
1.0
|
O
|
A:HOH791
|
2.4
|
18.8
|
1.0
|
OD2
|
A:ASP301
|
2.4
|
21.8
|
1.0
|
O
|
A:HOH746
|
2.5
|
23.5
|
1.0
|
OE2
|
A:GLU331
|
2.5
|
21.2
|
1.0
|
OE1
|
A:GLU331
|
2.5
|
21.3
|
1.0
|
O
|
A:HOH892
|
2.5
|
21.6
|
1.0
|
CD
|
A:GLU331
|
2.8
|
24.7
|
1.0
|
CG
|
A:ASP301
|
3.4
|
26.9
|
1.0
|
CG
|
A:ASP258
|
3.5
|
28.6
|
1.0
|
OD1
|
A:ASP301
|
4.1
|
23.7
|
1.0
|
CB
|
A:ASP301
|
4.2
|
23.0
|
1.0
|
CB
|
A:ASP258
|
4.2
|
26.1
|
1.0
|
N35
|
B:00S6
|
4.2
|
23.7
|
1.0
|
CA
|
A:ASP258
|
4.3
|
28.1
|
1.0
|
O
|
A:HOH877
|
4.3
|
26.1
|
1.0
|
CG
|
A:GLU331
|
4.4
|
22.4
|
1.0
|
OD2
|
A:ASP258
|
4.4
|
26.7
|
1.0
|
O
|
A:SER302
|
4.5
|
23.2
|
1.0
|
OD2
|
A:ASP306
|
4.6
|
24.0
|
1.0
|
O
|
A:SER293
|
4.6
|
20.7
|
1.0
|
O
|
A:GLU257
|
4.7
|
24.8
|
1.0
|
O
|
A:HOH878
|
4.7
|
25.0
|
1.0
|
CB
|
A:ASP306
|
4.7
|
20.6
|
1.0
|
CA
|
A:GLY294
|
4.7
|
20.4
|
1.0
|
O
|
A:PRO256
|
4.9
|
24.1
|
1.0
|
CA
|
A:CYS303
|
4.9
|
20.7
|
1.0
|
N
|
A:GLY296
|
4.9
|
23.8
|
1.0
|
C
|
A:SER302
|
4.9
|
25.7
|
1.0
|
C27
|
B:00S6
|
4.9
|
25.3
|
1.0
|
N
|
A:ASP258
|
5.0
|
25.4
|
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 06:09:55 2020
|