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Calcium in PDB 8b4x: X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol

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

All present enzymatic activity of X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- R-Tle-K-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- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol, PDB code: 8b4x 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) 46.06 / 1.60
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 132.049, 132.049, 155.492, 90, 90, 120
R / Rfree (%) 15.8 / 17

Other elements in 8b4x:

The structure of X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol 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 (PCSK3) in Complex with Guanidinomethyl-Phac- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol (pdb code 8b4x). 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- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol, PDB code: 8b4x:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 8b4x

Go back to Calcium Binding Sites List in 8b4x
Calcium binding site 1 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- R-Tle-K-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- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca601

b:27.2
occ:1.00
 OD2 A:ASP174 2.3 26.5 1.0
O A:HOH843 2.4 31.4 1.0
O A:HOH856 2.4 33.2 1.0
O A:HOH1061 2.4 32.1 1.0
O A:ASP181 2.4 29.0 1.0
OD1 A:ASP179 2.5 34.6 1.0
OD2 A:ASP179 2.5 35.6 1.0
CG A:ASP179 2.9 35.4 1.0
HB3 A:ASP181 3.3 39.2 1.0
HB2 A:ASP174 3.3 32.4 1.0
CG A:ASP174 3.3 28.1 1.0
HB3 A:ASP174 3.5 32.4 1.0
CB A:ASP174 3.6 26.9 1.0
C A:ASP181 3.6 28.3 1.0
HB2 A:ASP177 3.7 39.2 1.0
HH11 A:ARG225 3.8 41.4 1.0
H A:ASP181 3.9 37.0 1.0
CB A:ASP181 4.1 32.6 1.0
HD3 A:ARG225 4.2 31.5 1.0
CA A:ASP181 4.2 25.8 1.0
HA A:PRO182 4.4 30.1 1.0
N A:ASP181 4.4 30.8 1.0
CB A:ASP179 4.4 31.2 1.0
NH1 A:ARG225 4.4 34.4 1.0
OD1 A:ASP174 4.5 27.2 1.0
H A:GLN183 4.5 32.6 1.0
HB3 A:ASP177 4.5 39.2 1.0
CB A:ASP177 4.5 32.6 1.0
O A:HOH1124 4.5 44.1 1.0
CG A:ASP181 4.6 39.6 1.0
HH12 A:ARG225 4.6 41.4 1.0
OD2 A:ASP177 4.6 39.3 1.0
N A:PRO182 4.7 27.3 1.0
HB2 A:ASP179 4.8 37.5 1.0
HB3 A:ASP179 4.8 37.5 1.0
HB2 A:ASP181 4.8 39.2 1.0
O A:HOH779 4.9 43.5 1.0
CA A:PRO182 4.9 25.0 1.0
N A:GLN183 4.9 27.1 1.0
O A:GLN183 4.9 26.9 1.0
OD1 A:ASP181 4.9 31.7 1.0

Calcium binding site 2 out of 3 in 8b4x

Go back to Calcium Binding Sites List in 8b4x
Calcium binding site 2 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- R-Tle-K-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- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca602

b:27.2
occ:1.00
 O A:VAL205 2.3 29.5 1.0
O A:VAL210 2.3 31.7 1.0
OD2 A:ASP115 2.4 32.4 1.0
OD1 A:ASP162 2.4 33.2 1.0
O A:GLY212 2.4 29.5 1.0
OD1 A:ASN208 2.6 29.6 1.0
OD2 A:ASP162 2.6 29.9 1.0
CG A:ASP162 2.9 34.1 1.0
CG A:ASP115 3.5 30.4 1.0
C A:VAL205 3.5 29.9 1.0
C A:VAL210 3.5 34.2 1.0
HD21 A:ASN208 3.5 37.2 1.0
CG A:ASN208 3.6 37.0 1.0
H A:VAL210 3.6 36.4 1.0
C A:GLY212 3.6 30.2 1.0
HB A:VAL210 3.6 38.1 1.0
HA A:ALA206 3.6 36.1 1.0
HB3 A:ASP115 3.7 37.2 1.0
ND2 A:ASN208 3.9 31.0 1.0
HG12 A:VAL213 3.9 31.8 1.0
HA A:VAL213 4.0 30.0 1.0
H A:ASN208 4.0 38.3 1.0
HB2 A:CYS211 4.0 39.9 0.3
N A:GLY212 4.1 29.6 1.0
CB A:ASP115 4.1 30.9 1.0
HB1 A:ALA204 4.2 32.5 1.0
HB3 A:CYS211 4.2 39.4 0.8
H A:GLY212 4.2 35.6 1.0
HB A:VAL205 4.2 37.3 1.0
N A:VAL210 4.2 30.3 1.0
CA A:VAL210 4.3 33.5 1.0
C A:CYS211 4.3 29.6 0.3
C A:CYS211 4.3 29.4 0.8
N A:ALA206 4.3 30.2 1.0
CA A:ALA206 4.3 30.1 1.0
CB A:VAL210 4.3 31.7 1.0
CA A:GLY212 4.4 27.2 1.0
CB A:ASP162 4.4 32.0 1.0
OD1 A:ASP115 4.4 31.3 1.0
HG12 A:VAL210 4.4 45.8 1.0
CA A:VAL205 4.4 26.0 1.0
N A:VAL205 4.5 27.8 1.0
H A:VAL205 4.5 33.5 1.0
H A:ASN207 4.5 36.6 1.0
HG12 A:VAL205 4.5 37.4 1.0
HA2 A:GLY212 4.5 32.7 1.0
N A:CYS211 4.5 29.0 0.3
N A:CYS211 4.6 28.7 0.8
O A:CYS211 4.6 30.6 0.8
O A:CYS211 4.6 30.8 0.3
HB2 A:ASP115 4.6 37.2 1.0
N A:VAL213 4.6 26.3 1.0
O A:HOH871 4.7 28.3 1.0
HA A:ASP162 4.7 39.0 1.0
C A:ALA206 4.7 34.6 1.0
CA A:VAL213 4.7 24.9 1.0
HG13 A:VAL213 4.8 31.8 1.0
CG1 A:VAL213 4.8 26.4 1.0
HD22 A:ASN208 4.8 37.2 1.0
HB2 A:ASP162 4.8 38.5 1.0
CA A:CYS211 4.8 30.4 0.3
N A:ASN208 4.8 31.9 1.0
CB A:VAL205 4.8 31.0 1.0
CA A:CYS211 4.8 30.3 0.8
N A:ASN207 4.8 30.5 1.0
HB3 A:ASP162 4.8 38.5 1.0
HD2 A:PRO116 4.8 43.9 1.0
CB A:CYS211 4.9 33.2 0.3
CB A:ASN208 4.9 38.0 1.0
C A:ALA204 4.9 29.8 1.0
CG1 A:VAL210 5.0 38.1 1.0
CB A:CYS211 5.0 32.8 0.8

Calcium binding site 3 out of 3 in 8b4x

Go back to Calcium Binding Sites List in 8b4x
Calcium binding site 3 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Guanidinomethyl-Phac- R-Tle-K-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- R-Tle-K-6-(Aminomethyl)-3-Amino-Isoindol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:19.8
occ:1.00
 OD2 A:ASP301 2.3 20.1 1.0
OD1 A:ASP258 2.4 22.9 1.0
O A:HOH798 2.4 18.1 1.0
O A:HOH903 2.4 20.2 1.0
OE2 A:GLU331 2.4 20.3 1.0
O A:HOH792 2.5 21.1 1.0
OE1 A:GLU331 2.5 20.1 1.0
CD A:GLU331 2.8 21.6 1.0
CG A:ASP301 3.3 20.2 1.0
HA A:ASP258 3.4 24.9 1.0
CG A:ASP258 3.5 26.3 1.0
HA3 A:GLY294 3.7 22.8 1.0
HB3 A:ASP301 3.8 23.4 1.0
HB2 A:ASP306 3.9 21.2 1.0
HA A:CYS303 4.0 21.2 1.0
OD1 A:ASP301 4.0 22.7 1.0
HBV B:OZ35 4.1 24.9 1.0
HBU B:OZ35 4.1 23.8 1.0
CB A:ASP301 4.1 19.4 1.0
HA3 A:GLY296 4.2 24.4 1.0
CA A:ASP258 4.2 20.7 1.0
H A:GLY296 4.2 25.0 1.0
O A:HOH953 4.3 23.3 1.0
CB A:ASP258 4.3 22.3 1.0
CG A:GLU331 4.3 21.4 1.0
OD2 A:ASP258 4.4 22.9 1.0
HB3 A:ASP258 4.4 26.9 1.0
NBU B:OZ35 4.4 19.8 1.0
O A:SER302 4.5 20.8 1.0
OD2 A:ASP306 4.5 21.6 1.0
O A:SER293 4.6 20.1 1.0
HB2 A:ASP301 4.6 23.4 1.0
O A:HOH895 4.6 22.9 1.0
HG2 A:GLU331 4.6 25.7 1.0
CA A:GLY294 4.6 18.9 1.0
O A:GLU257 4.6 22.3 1.0
CB A:ASP306 4.7 17.6 1.0
H A:ASN295 4.7 23.1 1.0
HB3 A:CYS303 4.7 24.5 1.0
HG3 A:GLU331 4.7 25.7 1.0
HA2 A:GLY294 4.7 22.8 1.0
HB3 A:ASP306 4.7 21.2 1.0
CBV B:OZ35 4.8 20.6 1.0
O A:PRO256 4.8 21.2 1.0
N A:GLY296 4.8 20.8 1.0
CA A:CYS303 4.9 17.7 1.0
N A:ASP258 4.9 21.7 1.0
C A:SER302 4.9 19.9 1.0
CA A:GLY296 5.0 20.3 1.0

Reference:

S.O.Dahms, H.Brandstetter. Aminoisoindol-Based Furin Inhibitors To Be Published.
Page generated: Fri Jul 19 07:08:21 2024

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