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Calcium in PDB 8oyh: X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol

Enzymatic activity of X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol

All present enzymatic activity of X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol:
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol, PDB code: 8oyh 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) 40.53 / 1.80
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.245, 131.245, 154.618, 90, 90, 120
R / Rfree (%) 17.4 / 18.8

Other elements in 8oyh:

The structure of X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol 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 (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol (pdb code 8oyh). 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 (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol, PDB code: 8oyh:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 8oyh

Go back to Calcium Binding Sites List in 8oyh
Calcium binding site 1 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol


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 (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca601

b:36.8
occ:1.00
 OD2 A:ASP174 2.3 34.7 1.0
O A:HOH818 2.3 39.0 1.0
O A:HOH740 2.4 38.6 1.0
O A:HOH996 2.4 40.0 1.0
O A:ASP181 2.4 37.6 1.0
OD2 A:ASP179 2.5 44.0 1.0
OD1 A:ASP179 2.5 42.9 1.0
CG A:ASP179 2.8 43.7 1.0
HB3 A:ASP181 3.2 50.6 1.0
HB2 A:ASP174 3.2 45.9 1.0
CG A:ASP174 3.3 37.1 1.0
HB3 A:ASP174 3.5 45.9 1.0
CB A:ASP174 3.5 38.2 1.0
C A:ASP181 3.6 37.4 1.0
HB2 A:ASP177 3.7 51.6 1.0
HH11 A:ARG225 3.8 46.1 1.0
H A:ASP181 3.9 49.4 1.0
CB A:ASP181 4.0 42.1 1.0
HD3 A:ARG225 4.2 40.8 1.0
CA A:ASP181 4.2 38.8 1.0
H A:GLN183 4.4 43.3 1.0
N A:ASP181 4.4 41.1 1.0
CB A:ASP179 4.4 43.6 1.0
HA A:PRO182 4.4 42.8 1.0
OD1 A:ASP174 4.4 36.4 1.0
O A:HOH1029 4.5 46.3 1.0
NH1 A:ARG225 4.5 38.3 1.0
CB A:ASP177 4.6 42.9 1.0
CG A:ASP181 4.6 44.4 1.0
HB3 A:ASP177 4.6 51.6 1.0
HH12 A:ARG225 4.7 46.1 1.0
OD2 A:ASP177 4.7 47.5 1.0
N A:PRO182 4.7 36.4 1.0
HB2 A:ASP179 4.7 52.3 1.0
HB3 A:ASP179 4.7 52.3 1.0
HB2 A:ASP181 4.8 50.6 1.0
N A:GLN183 4.8 36.0 1.0
O A:GLN183 4.8 36.1 1.0
CA A:PRO182 4.9 35.6 1.0
HB3 A:GLN183 5.0 48.8 1.0
OD1 A:ASP181 5.0 43.1 1.0

Calcium binding site 2 out of 3 in 8oyh

Go back to Calcium Binding Sites List in 8oyh
Calcium binding site 2 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol


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 (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca602

b:36.6
occ:1.00
 O A:VAL205 2.3 39.3 1.0
OD2 A:ASP115 2.3 41.4 1.0
O A:VAL210 2.3 42.4 1.0
O A:GLY212 2.3 38.9 1.0
OD1 A:ASP162 2.4 40.6 1.0
OD1 A:ASN208 2.6 41.8 1.0
OD2 A:ASP162 2.7 42.9 1.0
CG A:ASP162 2.9 42.0 1.0
CG A:ASP115 3.4 42.1 1.0
C A:VAL205 3.4 40.4 1.0
C A:VAL210 3.5 41.1 1.0
C A:GLY212 3.5 38.9 1.0
H A:VAL210 3.5 49.8 1.0
HD21 A:ASN208 3.5 52.6 1.0
HA A:ALA206 3.6 49.1 1.0
CG A:ASN208 3.6 44.7 1.0
HB3 A:ASP115 3.6 49.4 1.0
HB A:VAL210 3.7 53.7 1.0
HG12 A:VAL213 3.8 47.8 1.0
ND2 A:ASN208 3.9 43.8 1.0
HA A:VAL213 4.0 43.3 1.0
H A:ASN208 4.0 52.6 1.0
CB A:ASP115 4.0 41.1 1.0
N A:GLY212 4.1 39.6 1.0
HB2 A:CYS211 4.1 50.5 0.2
HB3 A:CYS211 4.2 50.3 0.8
HB1 A:ALA204 4.2 44.4 1.0
N A:VAL210 4.2 41.4 1.0
C A:CYS211 4.2 41.4 0.2
HB A:VAL205 4.2 52.3 1.0
H A:GLY212 4.2 47.6 0.8
C A:CYS211 4.2 41.4 0.8
H A:GLY212 4.2 47.6 0.2
CA A:VAL210 4.3 43.5 1.0
CA A:GLY212 4.3 37.3 1.0
N A:ALA206 4.3 39.6 1.0
CA A:ALA206 4.3 40.8 1.0
OD1 A:ASP115 4.3 42.8 1.0
CB A:VAL210 4.4 44.7 1.0
CB A:ASP162 4.4 41.3 1.0
HG12 A:VAL210 4.4 52.4 1.0
CA A:VAL205 4.4 40.2 1.0
HA2 A:GLY212 4.5 44.8 1.0
N A:VAL205 4.5 39.3 1.0
O A:CYS211 4.5 40.9 0.2
HB2 A:ASP115 4.5 49.4 1.0
O A:CYS211 4.5 40.7 0.8
N A:CYS211 4.5 42.1 0.2
H A:VAL205 4.5 47.2 1.0
N A:CYS211 4.5 42.1 0.8
N A:VAL213 4.5 36.9 1.0
H A:ASN207 4.6 52.3 1.0
HA A:ASP162 4.6 49.9 1.0
CG1 A:VAL213 4.6 39.8 1.0
HG12 A:VAL205 4.7 51.0 1.0
CA A:VAL213 4.7 36.0 1.0
C A:ALA206 4.7 43.5 1.0
O A:HOH828 4.7 35.5 1.0
HB2 A:ASP162 4.8 49.7 1.0
HD22 A:ASN208 4.8 52.6 1.0
CA A:CYS211 4.8 41.9 0.2
N A:ASN208 4.8 43.8 1.0
HG13 A:VAL213 4.8 47.8 1.0
CB A:VAL205 4.8 43.5 1.0
CA A:CYS211 4.8 41.9 0.8
N A:ASN207 4.8 43.5 1.0
HD2 A:PRO116 4.8 56.5 1.0
HB3 A:ASP162 4.8 49.7 1.0
C A:ALA204 4.9 37.9 1.0
CB A:CYS211 4.9 42.0 0.2
CB A:ASN208 4.9 47.0 1.0
CG1 A:VAL210 5.0 43.6 1.0
CB A:CYS211 5.0 41.9 0.8

Calcium binding site 3 out of 3 in 8oyh

Go back to Calcium Binding Sites List in 8oyh
Calcium binding site 3 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol


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 (PCSK3) in Complex with Guanidinomethyl-Phac- Can-Tle-Can-6-(Aminomethyl)-3-Amino-Isoindol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:26.9
occ:1.00
 OD2 A:ASP301 2.3 27.3 1.0
OD1 A:ASP258 2.4 28.8 1.0
OE2 A:GLU331 2.4 27.2 1.0
O A:HOH776 2.4 26.5 1.0
O A:HOH786 2.4 26.3 1.0
O A:HOH830 2.5 28.0 1.0
OE1 A:GLU331 2.5 27.3 1.0
CD A:GLU331 2.7 27.6 1.0
CG A:ASP301 3.3 29.2 1.0
HA A:ASP258 3.4 36.4 1.0
CG A:ASP258 3.5 32.7 1.0
HB3 A:ASP301 3.7 33.9 1.0
HA3 A:GLY294 3.8 32.3 1.0
HB2 A:ASP306 3.8 30.6 1.0
HA A:CYS303 3.9 32.8 1.0
OD1 A:ASP301 4.0 29.8 1.0
CB A:ASP301 4.1 28.2 1.0
HBU B:OZ3614 4.1 34.6 1.0
HA3 A:GLY296 4.2 34.1 1.0
H A:GLY296 4.2 35.0 1.0
O A:HOH857 4.2 31.1 1.0
CG A:GLU331 4.3 27.7 1.0
CA A:ASP258 4.3 30.2 1.0
HBV B:OZ3614 4.3 33.2 1.0
CB A:ASP258 4.3 29.7 1.0
OD2 A:ASP258 4.4 29.3 1.0
HB3 A:ASP258 4.4 35.7 1.0
O A:SER302 4.4 28.6 1.0
NBU B:OZ3614 4.4 28.8 1.0
HB2 A:ASP301 4.5 33.9 1.0
OD2 A:ASP306 4.5 28.2 1.0
O A:HOH871 4.5 30.9 1.0
HG2 A:GLU331 4.6 33.3 1.0
O A:SER293 4.6 26.4 1.0
CB A:ASP306 4.6 25.5 1.0
CA A:GLY294 4.6 26.9 1.0
HG3 A:GLU331 4.7 33.3 1.0
HB3 A:CYS303 4.7 29.6 1.0
HB3 A:ASP306 4.7 30.6 1.0
O A:GLU257 4.7 29.6 1.0
H A:ASN295 4.7 33.7 1.0
O A:PRO256 4.7 28.2 1.0
HA2 A:GLY294 4.7 32.3 1.0
CA A:CYS303 4.8 27.3 1.0
N A:GLY296 4.8 29.1 1.0
C A:SER302 4.9 27.4 1.0
CBV B:OZ3614 4.9 27.6 1.0
N A:ASP258 5.0 31.2 1.0
CA A:GLY296 5.0 28.3 1.0
HB3 A:GLU331 5.0 33.4 1.0

Reference:

R.W.Lange, K.Bloch, M.R.Heindl, J.Wollenhaupt, M.S.Weiss, H.Brandstetter, G.Klebe, F.H.Falcone, E.Bottcher-Friebertshauser, S.O.Dahms, T.Steinmetzer. Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors. Chemmedchem 00057 2024.
ISSN: ESSN 1860-7187
PubMed: 38385828
DOI: 10.1002/CMDC.202400057
Page generated: Fri Jul 19 11:07:55 2024

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