Atomistry » Calcium » PDB 6hi0-6i1q » 6hzb
Atomistry »
  Calcium »
    PDB 6hi0-6i1q »
      6hzb »

Calcium in PDB 6hzb: X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-Lys-4-Amba

Enzymatic activity of X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-Lys-4-Amba

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-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-Arg-Arg-Lys]-Lys-4-Amba, PDB code: 6hzb 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) 43.08 / 1.90
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.616, 131.616, 155.565, 90.00, 90.00, 120.00
R / Rfree (%) 16.5 / 18.2

Other elements in 6hzb:

The structure of X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-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 Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-Lys-4-Amba (pdb code 6hzb). 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-Arg-Arg-Lys]-Lys-4-Amba, PDB code: 6hzb:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 6hzb

Go back to Calcium Binding Sites List in 6hzb
Calcium binding site 1 out of 3 in the X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-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-Arg-Arg-Lys]-Lys-4-Amba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca601

b:29.2
occ:1.00
 O A:HOH914 2.3 29.0 1.0
OD2 A:ASP174 2.4 26.2 1.0
O A:HOH800 2.4 31.6 1.0
O A:ASP181 2.5 28.4 1.0
OD2 A:ASP179 2.5 36.5 1.0
O A:HOH1055 2.5 34.3 1.0
OD1 A:ASP179 2.6 29.9 1.0
CG A:ASP179 2.9 30.3 1.0
CG A:ASP174 3.3 27.3 1.0
CB A:ASP174 3.5 28.4 1.0
C A:ASP181 3.6 27.5 1.0
CB A:ASP181 4.0 33.6 1.0
CA A:ASP181 4.2 28.8 1.0
N A:ASP181 4.4 28.6 1.0
CB A:ASP179 4.4 27.6 1.0
NH2 A:ARG225 4.4 31.6 1.0
OD1 A:ASP174 4.5 26.4 1.0
CB A:ASP177 4.5 32.0 1.0
O A:HOH1105 4.5 44.1 1.0
CG A:ASP181 4.6 39.4 1.0
OD2 A:ASP177 4.6 42.1 1.0
N A:PRO182 4.7 27.0 1.0
N A:GLN183 4.9 28.1 1.0
O A:GLN183 4.9 24.5 1.0
CA A:PRO182 4.9 27.4 1.0
O A:HOH935 5.0 44.7 1.0

Calcium binding site 2 out of 3 in 6hzb

Go back to Calcium Binding Sites List in 6hzb
Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-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-Arg-Arg-Lys]-Lys-4-Amba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca602

b:27.4
occ:1.00
 O A:VAL210 2.3 26.0 1.0
O A:VAL205 2.3 30.2 1.0
OD2 A:ASP115 2.4 27.5 1.0
O A:GLY212 2.4 28.6 1.0
OD1 A:ASP162 2.4 31.6 1.0
OD2 A:ASP162 2.6 28.4 1.0
OD1 A:ASN208 2.6 27.3 1.0
CG A:ASP162 2.9 28.2 1.0
C A:VAL210 3.5 31.9 1.0
CG A:ASP115 3.5 26.7 1.0
C A:VAL205 3.5 25.6 1.0
C A:GLY212 3.6 30.6 1.0
CG A:ASN208 3.6 31.4 1.0
ND2 A:ASN208 4.0 25.7 1.0
CB A:ASP115 4.1 28.4 1.0
N A:GLY212 4.2 29.4 1.0
N A:VAL210 4.2 29.3 1.0
CA A:VAL210 4.2 30.1 1.0
C A:CYS211 4.3 30.0 1.0
CB A:VAL210 4.3 30.4 1.0
N A:ALA206 4.4 27.5 1.0
CB A:ASP162 4.4 26.8 1.0
CA A:GLY212 4.4 26.3 1.0
CA A:ALA206 4.4 27.2 1.0
N A:VAL205 4.4 28.3 1.0
CA A:VAL205 4.4 28.4 1.0
OD1 A:ASP115 4.5 28.5 1.0
N A:CYS211 4.5 28.2 1.0
O A:CYS211 4.5 29.1 1.0
N A:VAL213 4.6 25.5 1.0
O A:HOH857 4.7 24.8 1.0
CA A:VAL213 4.7 24.8 1.0
CG1 A:VAL213 4.7 29.4 1.0
CA A:CYS211 4.8 28.8 1.0
C A:ALA206 4.8 31.9 1.0
CB A:VAL205 4.8 32.1 1.0
N A:ASN208 4.8 28.3 1.0
C A:ALA204 4.8 25.2 1.0
N A:ASN207 4.9 31.7 1.0
CB A:CYS211 4.9 30.4 1.0
CG1 A:VAL210 4.9 28.6 1.0
CB A:ASN208 4.9 31.4 1.0

Calcium binding site 3 out of 3 in 6hzb

Go back to Calcium Binding Sites List in 6hzb
Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Cyclic Inhibitor C[Glutaryl-Arg-Arg-Lys]-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-Arg-Arg-Lys]-Lys-4-Amba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:20.7
occ:1.00
 O A:HOH806 2.4 19.1 1.0
OD2 A:ASP301 2.4 19.4 1.0
OD1 A:ASP258 2.4 22.8 1.0
OE1 A:GLU331 2.4 20.9 1.0
OE2 A:GLU331 2.4 22.4 1.0
O A:HOH888 2.5 21.7 1.0
O A:HOH830 2.5 21.6 1.0
CD A:GLU331 2.8 20.6 1.0
CG A:ASP301 3.3 24.3 1.0
CG A:ASP258 3.4 26.0 1.0
OD1 A:ASP301 4.0 21.2 1.0
CB A:ASP301 4.1 21.0 1.0
N35 B:00S5 4.1 22.6 1.0
CB A:ASP258 4.1 26.6 1.0
CA A:ASP258 4.2 24.1 1.0
O A:HOH901 4.2 25.1 1.0
CG A:GLU331 4.3 19.9 1.0
OD2 A:ASP258 4.3 23.4 1.0
O A:SER302 4.5 21.3 1.0
O A:SER293 4.5 19.5 1.0
O A:HOH892 4.5 22.7 1.0
OD2 A:ASP306 4.6 22.0 1.0
CA A:GLY294 4.6 19.5 1.0
O A:GLU257 4.7 22.0 1.0
CB A:ASP306 4.7 21.2 1.0
CA A:CYS303 4.8 21.4 1.0
O A:PRO256 4.8 20.4 1.0
C27 B:00S5 4.8 21.4 1.0
N A:GLY296 4.9 20.4 1.0
C A:SER302 4.9 23.3 1.0
N A:ASP258 4.9 23.5 1.0
CA A:GLY296 5.0 20.8 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 08:36:03 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy