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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:

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 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: Tue Jul 16 08:27:16 2024

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