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Calcium in PDB 7lcu: X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor

Enzymatic activity of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor

All present enzymatic activity of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor:
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor, PDB code: 7lcu was solved by N.Campobasso, R.Reid, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.00 / 1.24
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 95.994, 67.383, 88.632, 90, 122.7, 90
R / Rfree (%) 17.6 / 19.4

Other elements in 7lcu:

The structure of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor (pdb code 7lcu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor, PDB code: 7lcu:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 7lcu

Go back to Calcium Binding Sites List in 7lcu
Calcium binding site 1 out of 4 in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor


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 Bound to Bos-318, A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca601

b:12.5
occ:1.00
 O A:VAL205 2.3 13.2 1.0
O A:VAL210 2.3 14.9 1.0
OD2 A:ASP115 2.3 13.5 1.0
O A:GLY212 2.4 12.9 1.0
OD1 A:ASP162 2.4 14.5 1.0
OD1 A:ASN208 2.5 15.6 1.0
OD2 A:ASP162 2.6 12.2 1.0
CG A:ASP162 2.9 12.3 1.0
CG A:ASP115 3.4 12.3 1.0
C A:VAL205 3.5 14.3 1.0
C A:VAL210 3.5 15.5 1.0
CG A:ASN208 3.5 13.4 1.0
C A:GLY212 3.6 12.3 1.0
ND2 A:ASN208 3.9 13.7 1.0
CB A:ASP115 4.1 14.8 1.0
N A:GLY212 4.2 12.4 1.0
N A:VAL210 4.2 16.6 1.0
CA A:VAL210 4.2 17.7 1.0
CB A:VAL210 4.3 16.7 1.0
C A:CYS211 4.3 12.5 1.0
N A:ALA206 4.4 12.6 1.0
CA A:GLY212 4.4 13.2 1.0
CB A:ASP162 4.4 12.8 1.0
CA A:ALA206 4.4 14.2 1.0
OD1 A:ASP115 4.4 14.7 1.0
CA A:VAL205 4.5 15.1 1.0
N A:VAL205 4.5 12.3 1.0
N A:CYS211 4.6 14.3 1.0
N A:VAL213 4.6 11.3 1.0
O A:CYS211 4.6 12.8 1.0
O A:HOH912 4.7 12.9 1.0
CA A:VAL213 4.7 12.3 1.0
CG1 A:VAL213 4.8 14.5 1.0
CB A:VAL205 4.8 15.0 1.0
N A:ASN208 4.8 17.4 1.0
C A:ALA206 4.8 15.6 1.0
CA A:CYS211 4.8 14.7 0.4
CB A:ASN208 4.8 17.8 1.0
CA A:CYS211 4.8 14.8 0.6
N A:ASN207 4.9 13.9 1.0
CG1 A:VAL210 4.9 19.1 1.0
C A:ALA204 4.9 12.9 1.0
CB A:CYS211 5.0 15.0 0.4

Calcium binding site 2 out of 4 in 7lcu

Go back to Calcium Binding Sites List in 7lcu
Calcium binding site 2 out of 4 in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor


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 Bound to Bos-318, A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca602

b:16.3
occ:0.81
 O A:ASP181 2.3 15.8 1.0
O A:HOH813 2.3 22.0 1.0
O A:HOH1008 2.4 28.2 1.0
OD1 A:ASP179 2.5 26.5 1.0
OD2 A:ASP174 2.5 17.0 1.0
OD2 A:ASP179 2.7 26.6 1.0
CG A:ASP179 2.9 18.2 1.0
CG A:ASP174 3.4 16.1 1.0
C A:ASP181 3.4 16.8 1.0
CB A:ASP174 3.6 17.3 1.0
CB A:ASP181 3.9 18.4 1.0
CA A:ASP181 4.1 17.2 1.0
N A:ASP181 4.2 18.2 1.0
OD2 A:ASP177 4.4 20.8 1.0
CB A:ASP179 4.5 22.2 1.0
CG A:ASP181 4.5 23.2 1.0
N A:PRO182 4.5 16.9 1.0
OD1 A:ASP174 4.6 14.7 1.0
NH1 A:ARG225 4.6 16.0 1.0
CB A:ASP177 4.6 19.4 1.0
N A:GLN183 4.8 15.6 1.0
CA A:PRO182 4.8 15.8 1.0
OD1 A:ASP181 4.8 19.8 1.0
O A:GLN183 4.9 16.2 1.0
CG A:ASP177 5.0 20.5 1.0

Calcium binding site 3 out of 4 in 7lcu

Go back to Calcium Binding Sites List in 7lcu
Calcium binding site 3 out of 4 in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor


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 Bound to Bos-318, A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:9.5
occ:0.72
 O A:THR309 2.4 10.6 1.0
O A:HOH795 2.5 12.0 1.0
O A:THR314 2.5 8.9 1.0
O A:SER311 2.5 9.2 1.0
OG1 A:THR314 2.6 9.1 1.0
OG A:SER316 2.6 9.9 0.8
C A:THR314 3.3 7.2 1.0
O A:HOH895 3.5 9.6 1.0
C A:THR309 3.6 7.7 1.0
CB A:SER316 3.6 8.3 0.2
CB A:SER316 3.7 8.3 0.8
C A:SER311 3.7 8.8 1.0
CB A:THR314 3.7 9.3 1.0
CA A:THR314 3.9 9.0 1.0
N A:SER311 4.0 8.7 1.0
N A:SER316 4.0 8.3 1.0
CE A:MET534 4.0 10.3 1.0
N A:THR314 4.1 8.1 1.0
O A:SER335 4.2 8.0 1.0
N A:LEU315 4.3 7.6 1.0
C A:ASN310 4.3 9.5 1.0
CA A:THR309 4.3 8.5 1.0
CA A:SER311 4.4 8.7 1.0
CA A:SER316 4.4 7.2 0.2
CA A:SER316 4.4 7.1 0.8
O A:TYR308 4.5 9.6 1.0
N A:ASN310 4.5 8.3 1.0
CA A:LEU315 4.6 8.0 1.0
CA A:ASN310 4.6 10.0 1.0
C A:LEU315 4.6 7.7 1.0
OG A:SER316 4.7 10.6 0.2
N A:ILE312 4.8 8.4 1.0
O A:ASN310 4.8 10.4 1.0
OG1 A:THR309 4.8 10.5 1.0
CB A:SER311 4.9 9.9 1.0
CA A:ILE312 5.0 8.2 1.0
CG2 A:THR314 5.0 10.4 1.0
CB A:SER335 5.0 8.9 1.0
C A:ILE312 5.0 7.2 1.0

Calcium binding site 4 out of 4 in 7lcu

Go back to Calcium Binding Sites List in 7lcu
Calcium binding site 4 out of 4 in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca604

b:8.5
occ:1.00
 OD1 A:ASP258 2.3 10.1 1.0
O A:HOH802 2.3 9.2 1.0
OD2 A:ASP301 2.3 8.5 1.0
O A:HOH871 2.4 10.5 1.0
O A:HOH993 2.5 9.5 1.0
OE2 A:GLU331 2.5 7.4 1.0
OE1 A:GLU331 2.5 8.6 1.0
CD A:GLU331 2.8 8.7 1.0
CG A:ASP301 3.2 7.8 1.0
CG A:ASP258 3.4 9.3 1.0
OD1 A:ASP301 3.9 10.6 1.0
O A:HOH792 3.9 7.5 1.0
CB A:ASP301 4.1 8.8 1.0
CB A:ASP258 4.2 9.6 1.0
CA A:ASP258 4.2 9.3 1.0
OD2 A:ASP258 4.2 10.7 1.0
O A:HOH880 4.3 12.6 1.0
CG A:GLU331 4.3 8.4 1.0
O A:HOH928 4.4 11.8 1.0
CB A:ASP306 4.5 8.9 1.0
CA A:GLY294 4.5 8.8 1.0
O A:SER293 4.5 9.5 1.0
OD2 A:ASP306 4.6 11.9 1.0
O A:GLU257 4.6 11.6 1.0
CA A:CYS303 4.7 9.5 0.1
CB A:CYS303 4.7 11.5 0.1
CA A:CYS303 4.7 9.4 0.9
CB A:CYS303 4.9 11.9 0.9
N A:ASP258 4.9 9.6 1.0
O A:PRO256 4.9 12.6 1.0
N A:GLY296 5.0 8.1 1.0

Reference:

L.E.J.Douglas, J.A.Reihill, M.W.Y.Ho, J.M.Axten, N.Campobasso, J.L.Schneck, A.R.Rendina, K.M.Wilcoxen, S.L.Martin. A Highly Selective, Cell-Permeable Furin Inhibitor Bos-318 Rescues Key Features of Cystic Fibrosis Airway Disease. Cell Chem Biol V. 29 947 2022.
ISSN: ESSN 2451-9456
PubMed: 35202587
DOI: 10.1016/J.CHEMBIOL.2022.02.001
Page generated: Tue Apr 4 18:15:57 2023

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