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Calcium in PDB 6cl6: Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691

Protein crystallography data

The structure of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691, PDB code: 6cl6 was solved by S.A.Buth, M.M.Shneider, P.G.Leiman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.96 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.320, 126.946, 432.938, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 20.8

Other elements in 6cl6:

The structure of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Iron (Fe) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 (pdb code 6cl6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691, PDB code: 6cl6:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 6cl6

Go back to Calcium Binding Sites List in 6cl6
Calcium binding site 1 out of 6 in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca703

b:20.0
occ:1.00
O C:PRO656 2.2 23.1 1.0
O A:GLY677 2.4 13.8 1.0
OD1 A:ASP628 2.4 23.9 1.0
O C:HOH1101 2.4 18.1 1.0
O A:HOH989 2.4 13.3 1.0
O A:HOH886 2.5 15.4 1.0
O A:HOH819 2.5 33.6 1.0
CG A:ASP628 3.4 28.4 1.0
C C:PRO656 3.4 20.1 1.0
C A:GLY677 3.6 14.0 1.0
HB3 A:ASP659 3.6 32.6 1.0
HB3 A:PHE679 3.6 24.9 1.0
HB2 C:PRO656 3.7 35.6 1.0
OD2 A:ASP628 3.8 27.3 1.0
HA2 C:GLY657 3.8 26.7 1.0
HA2 A:GLY677 4.1 17.0 1.0
HG1 A:THR658 4.1 20.4 1.0
HA A:TYR678 4.1 16.6 1.0
HA C:PRO656 4.2 23.9 1.0
CA C:PRO656 4.3 19.9 1.0
N A:PHE679 4.3 15.6 1.0
O A:ASP659 4.4 13.4 1.0
CA A:GLY677 4.4 14.2 1.0
HA A:PHE679 4.4 21.0 1.0
N C:GLY657 4.4 20.0 1.0
CB C:PRO656 4.4 29.6 1.0
C A:TYR678 4.4 16.6 1.0
O A:HOH1310 4.4 21.9 1.0
H A:PHE679 4.4 18.6 1.0
OD2 A:ASP659 4.4 22.6 1.0
CA C:GLY657 4.5 22.2 1.0
CB A:PHE679 4.5 20.8 1.0
N A:TYR678 4.5 16.3 1.0
CB A:ASP659 4.5 27.1 1.0
HA3 A:GLY677 4.5 17.0 1.0
CA A:TYR678 4.6 13.8 1.0
HA A:ASP628 4.6 18.2 1.0
O A:HOH1176 4.6 29.0 1.0
CB A:ASP628 4.6 17.9 1.0
CA A:PHE679 4.7 17.5 1.0
H A:ASP659 4.7 18.0 1.0
HB3 A:ASP628 4.7 21.5 1.0
OG1 A:THR658 4.7 17.0 1.0
O C:THR658 4.8 20.7 1.0
H C:THR658 4.8 34.6 1.0
HB3 C:PRO656 4.8 35.6 1.0
C C:GLY657 4.8 37.1 1.0
O A:TYR678 4.9 14.5 1.0
N C:THR658 5.0 28.8 1.0
CG A:ASP659 5.0 46.6 1.0
HB2 A:PHE679 5.0 24.9 1.0

Calcium binding site 2 out of 6 in 6cl6

Go back to Calcium Binding Sites List in 6cl6
Calcium binding site 2 out of 6 in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca706

b:16.6
occ:1.00
O B:GLY677 2.2 12.8 1.0
O A:PRO656 2.3 16.5 1.0
O1 A:EDO707 2.4 17.2 1.0
O2 A:EDO707 2.4 20.9 1.0
OD2 B:ASP659 2.4 24.0 1.0
OD1 B:ASP628 2.5 17.5 1.0
O B:HOH895 2.5 12.5 1.0
C2 A:EDO707 3.0 33.9 1.0
H22 A:EDO707 3.1 40.6 1.0
C1 A:EDO707 3.2 35.2 1.0
CG B:ASP659 3.3 37.4 1.0
C B:GLY677 3.4 12.2 1.0
CG B:ASP628 3.5 22.9 1.0
C A:PRO656 3.5 19.5 1.0
H11 A:EDO707 3.6 42.2 1.0
OD1 B:ASP659 3.6 42.6 1.0
OD2 B:ASP628 3.8 23.7 1.0
HB2 A:PRO656 3.8 28.4 1.0
HA2 A:GLY657 3.9 25.4 1.0
HA B:PHE679 3.9 22.1 1.0
HA B:TYR678 4.0 12.1 1.0
N B:PHE679 4.1 15.1 1.0
H21 A:EDO707 4.1 40.6 1.0
HB3 B:PHE679 4.1 17.7 1.0
H12 A:EDO707 4.1 42.2 1.0
O B:HOH814 4.1 26.2 1.0
C B:TYR678 4.1 15.6 1.0
HA2 B:GLY677 4.2 20.1 1.0
O B:ASP659 4.2 17.1 1.0
H B:PHE679 4.2 18.1 1.0
N B:TYR678 4.3 9.7 1.0
CA B:GLY677 4.3 16.8 1.0
CA B:TYR678 4.3 10.0 1.0
HA A:PRO656 4.4 23.1 1.0
CA A:PRO656 4.4 19.2 1.0
CA B:PHE679 4.4 18.4 1.0
N A:GLY657 4.5 22.3 1.0
HA3 B:GLY677 4.5 20.1 1.0
CB A:PRO656 4.5 23.6 1.0
CA A:GLY657 4.5 21.2 1.0
O B:TYR678 4.6 17.0 1.0
CB B:ASP659 4.6 19.6 1.0
CB B:PHE679 4.7 14.8 1.0
HA B:ASP628 4.7 14.5 1.0
HB2 B:ASP659 4.8 23.6 1.0
CB B:ASP628 4.8 17.4 1.0
C A:GLY657 4.8 22.8 1.0
OG1 B:THR658 4.9 18.0 1.0
H B:ASP659 4.9 17.4 1.0
C B:ASP659 4.9 22.1 1.0
H A:THR658 5.0 19.1 1.0
HB2 B:PHE679 5.0 17.7 1.0
HB3 A:PRO656 5.0 28.4 1.0

Calcium binding site 3 out of 6 in 6cl6

Go back to Calcium Binding Sites List in 6cl6
Calcium binding site 3 out of 6 in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca704

b:19.4
occ:1.00
O C:GLY677 2.2 19.1 1.0
O B:PRO656 2.3 18.3 1.0
O2 B:EDO705 2.3 21.7 1.0
OD2 C:ASP659 2.4 20.9 1.0
O1 B:EDO705 2.4 16.8 1.0
OD1 C:ASP628 2.4 28.1 1.0
O C:HOH884 2.6 18.5 1.0
C1 B:EDO705 3.1 27.8 1.0
C2 B:EDO705 3.2 29.8 1.0
H11 B:EDO705 3.3 33.4 1.0
C C:GLY677 3.4 16.7 1.0
CG C:ASP659 3.4 48.0 1.0
CG C:ASP628 3.5 22.0 1.0
C B:PRO656 3.5 18.5 1.0
HA2 B:GLY657 3.6 20.3 1.0
HB3 C:PHE679 3.6 37.1 1.0
H22 B:EDO705 3.7 35.8 1.0
HB2 B:PRO656 3.7 26.1 1.0
OD1 C:ASP659 3.8 27.5 1.0
OD2 C:ASP628 3.8 29.9 1.0
O C:HOH850 4.0 28.2 1.0
HA C:TYR678 4.0 27.5 1.0
HA2 C:GLY677 4.0 36.8 1.0
H21 B:EDO705 4.1 35.8 1.0
O C:ASP659 4.1 16.4 1.0
H12 B:EDO705 4.2 33.4 1.0
N C:PHE679 4.2 18.5 1.0
HG1 C:THR658 4.2 29.5 1.0
CA C:GLY677 4.2 30.7 1.0
HA C:PHE679 4.2 34.4 1.0
C C:TYR678 4.2 15.4 1.0
H C:PHE679 4.3 22.2 1.0
CA B:GLY657 4.3 16.9 1.0
N C:TYR678 4.3 16.6 1.0
N B:GLY657 4.3 21.2 1.0
HA3 C:GLY677 4.3 36.8 1.0
CA C:TYR678 4.4 22.9 1.0
CA B:PRO656 4.4 13.6 1.0
CB C:PHE679 4.5 30.9 1.0
CB B:PRO656 4.5 21.8 1.0
CA C:PHE679 4.5 28.7 1.0
HA B:PRO656 4.5 16.3 1.0
H C:ASP659 4.7 27.2 1.0
CB C:ASP659 4.7 25.3 1.0
CB C:ASP628 4.7 24.3 1.0
O C:TYR678 4.7 18.6 1.0
C B:GLY657 4.7 34.3 1.0
HB3 C:ASP628 4.8 29.2 1.0
HA C:ASP628 4.8 24.9 1.0
HB2 C:ASP659 4.8 30.3 1.0
C C:ASP659 4.8 18.6 1.0
H B:THR658 4.9 20.5 1.0
OG1 C:THR658 4.9 24.6 1.0
N B:THR658 5.0 17.1 1.0
HB3 B:PRO656 5.0 26.1 1.0

Calcium binding site 4 out of 6 in 6cl6

Go back to Calcium Binding Sites List in 6cl6
Calcium binding site 4 out of 6 in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca702

b:21.6
occ:1.00
O F:PRO656 2.3 26.9 1.0
O D:GLY677 2.4 19.5 1.0
OD1 D:ASP628 2.4 27.5 1.0
O F:HOH1112 2.4 19.3 1.0
O D:HOH810 2.5 24.4 1.0
O D:HOH999 2.6 24.4 1.0
O D:HOH929 2.6 12.7 1.0
CG D:ASP628 3.4 47.6 1.0
C F:PRO656 3.5 24.6 1.0
HB3 D:PHE679 3.6 17.8 1.0
C D:GLY677 3.6 18.0 1.0
HB3 D:ASP659 3.6 31.5 1.0
HB2 F:PRO656 3.7 26.6 1.0
OD2 D:ASP628 3.8 38.5 1.0
HA2 F:GLY657 3.9 31.4 1.0
HA D:TYR678 4.1 24.1 1.0
HA2 D:GLY677 4.1 24.2 1.0
HA F:PRO656 4.2 23.0 1.0
CA F:PRO656 4.2 19.2 1.0
O D:HOH1343 4.3 23.5 1.0
N D:PHE679 4.3 15.0 1.0
O D:ASP659 4.4 16.9 1.0
H D:PHE679 4.4 18.0 1.0
CA D:GLY677 4.4 20.2 1.0
OD2 D:ASP659 4.4 26.2 1.0
CB F:PRO656 4.4 22.2 1.0
C D:TYR678 4.4 21.3 1.0
N F:GLY657 4.4 17.7 1.0
CB D:PHE679 4.5 14.8 1.0
HA D:PHE679 4.5 18.9 1.0
N D:TYR678 4.5 21.1 1.0
HA3 D:GLY677 4.5 24.2 1.0
HA D:ASP628 4.5 26.6 1.0
CA F:GLY657 4.5 26.1 1.0
CA D:TYR678 4.6 20.0 1.0
CB D:ASP659 4.6 26.2 1.0
CB D:ASP628 4.6 23.4 1.0
HB3 D:ASP628 4.7 28.0 1.0
CA D:PHE679 4.7 15.8 1.0
H D:ASP659 4.8 20.7 1.0
O F:THR658 4.8 22.0 1.0
OG1 D:THR658 4.8 17.9 1.0
HB3 F:PRO656 4.8 26.6 1.0
H F:THR658 4.9 32.1 1.0
C F:GLY657 4.9 35.0 1.0
O D:TYR678 4.9 21.4 1.0
HB2 D:PHE679 5.0 17.8 1.0
CG D:ASP659 5.0 33.5 1.0

Calcium binding site 5 out of 6 in 6cl6

Go back to Calcium Binding Sites List in 6cl6
Calcium binding site 5 out of 6 in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca705

b:18.6
occ:1.00
O D:PRO656 2.3 20.7 1.0
O E:GLY677 2.4 14.8 1.0
O2 D:EDO706 2.4 23.1 1.0
OD2 E:ASP659 2.5 25.0 1.0
OD1 E:ASP628 2.5 14.9 1.0
O1 D:EDO706 2.5 18.3 1.0
O E:HOH856 2.5 14.5 1.0
C2 D:EDO706 3.0 33.7 1.0
H22 D:EDO706 3.1 40.5 1.0
C1 D:EDO706 3.2 38.5 1.0
CG E:ASP659 3.4 74.8 1.0
CG E:ASP628 3.5 26.3 1.0
C E:GLY677 3.5 17.2 1.0
C D:PRO656 3.6 19.8 1.0
H11 D:EDO706 3.6 46.2 1.0
OD1 E:ASP659 3.7 31.0 1.0
OD2 E:ASP628 3.8 26.4 1.0
HB2 D:PRO656 3.8 28.6 1.0
HA2 D:GLY657 3.8 29.1 1.0
HA E:PHE679 3.9 21.3 1.0
HB3 E:PHE679 4.0 15.6 1.0
HA E:TYR678 4.0 14.9 1.0
N E:PHE679 4.0 14.8 1.0
O E:HOH805 4.1 24.3 1.0
H21 D:EDO706 4.1 40.5 1.0
C E:TYR678 4.1 16.7 1.0
H E:PHE679 4.1 17.7 1.0
O E:ASP659 4.2 14.8 1.0
H12 D:EDO706 4.2 46.2 1.0
HA2 E:GLY677 4.2 31.2 1.0
HG1 E:THR658 4.3 26.6 1.0
CA E:PHE679 4.4 17.8 1.0
CA E:TYR678 4.4 12.4 1.0
CA E:GLY677 4.4 26.0 1.0
N E:TYR678 4.4 13.1 1.0
CA D:PRO656 4.5 21.7 1.0
N D:GLY657 4.5 22.9 1.0
HA D:PRO656 4.5 26.1 1.0
CA D:GLY657 4.5 24.3 1.0
HA3 E:GLY677 4.6 31.2 1.0
CB D:PRO656 4.6 23.8 1.0
CB E:PHE679 4.6 13.0 1.0
O E:TYR678 4.6 16.2 1.0
CB E:ASP659 4.7 23.8 1.0
HA E:ASP628 4.7 15.1 1.0
HB2 E:ASP659 4.8 28.6 1.0
CB E:ASP628 4.8 14.4 1.0
C D:GLY657 4.8 19.2 1.0
HB2 E:PHE679 4.9 15.6 1.0
H E:ASP659 4.9 20.4 1.0
OG1 E:THR658 4.9 22.1 1.0
C E:ASP659 4.9 16.7 1.0
HB3 E:ASP628 5.0 17.3 1.0
H D:THR658 5.0 21.5 1.0

Calcium binding site 6 out of 6 in 6cl6

Go back to Calcium Binding Sites List in 6cl6
Calcium binding site 6 out of 6 in the Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Structure of P. Aeruginosa R2 Pyocin Fiber PA0620 Comprising C- Terminal Residues 323-691 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca706

b:21.2
occ:1.00
O F:GLY677 2.3 20.9 1.0
O E:PRO656 2.3 20.0 1.0
O1 E:EDO707 2.4 17.0 1.0
OD1 F:ASP628 2.4 21.9 1.0
OD1 F:ASP659 2.4 27.6 1.0
O2 E:EDO707 2.4 27.4 1.0
O F:HOH810 2.6 15.3 1.0
C2 E:EDO707 3.2 28.9 1.0
H22 E:EDO707 3.2 34.7 1.0
C1 E:EDO707 3.3 23.8 1.0
C F:GLY677 3.4 24.1 1.0
CG F:ASP628 3.5 32.4 1.0
CG F:ASP659 3.5 30.0 1.0
HB3 F:PHE679 3.5 33.4 1.0
C E:PRO656 3.5 15.4 1.0
HA2 E:GLY657 3.6 20.2 1.0
OD2 F:ASP628 3.9 30.7 1.0
HB2 E:PRO656 3.9 19.9 1.0
H11 E:EDO707 3.9 28.5 1.0
OD2 F:ASP659 3.9 20.6 1.0
HA F:TYR678 4.0 19.0 1.0
N F:PHE679 4.0 16.2 1.0
O F:ASP659 4.0 19.8 1.0
H F:PHE679 4.1 19.5 1.0
HA2 F:GLY677 4.1 30.8 1.0
HG1 F:THR658 4.1 26.6 1.0
HA F:PHE679 4.1 28.6 1.0
C F:TYR678 4.1 18.2 1.0
H21 E:EDO707 4.2 34.7 1.0
H12 E:EDO707 4.2 28.5 1.0
O F:HOH917 4.2 14.8 1.0
CA E:GLY657 4.3 16.8 1.0
CA F:GLY677 4.3 25.6 1.0
N F:TYR678 4.3 21.6 1.0
CB F:PHE679 4.3 27.8 1.0
N E:GLY657 4.3 18.0 1.0
CA F:TYR678 4.4 15.9 1.0
CA F:PHE679 4.4 23.8 1.0
HA3 F:GLY677 4.5 30.8 1.0
CA E:PRO656 4.5 17.9 1.0
HA E:PRO656 4.6 21.5 1.0
CB E:PRO656 4.6 16.6 1.0
HA F:ASP628 4.7 34.4 1.0
CB F:ASP628 4.7 25.9 1.0
O F:TYR678 4.7 21.6 1.0
H F:ASP659 4.7 21.8 1.0
CB F:ASP659 4.7 20.3 1.0
HB3 F:ASP628 4.7 31.1 1.0
C E:GLY657 4.8 26.0 1.0
C F:ASP659 4.8 16.1 1.0
OG1 F:THR658 4.8 22.2 1.0
HB2 F:ASP659 4.8 24.4 1.0
HB2 F:PHE679 4.9 33.4 1.0
H E:THR658 4.9 24.0 1.0
N E:THR658 5.0 20.0 1.0

Reference:

S.A.Buth, M.M.Shneider, D.Scholl, P.G.Leiman. Structure and Analysis of R1 and R2 Pyocin Receptor-Binding Fibers. Viruses V. 10 2018.
ISSN: ISSN 1999-4915
PubMed: 30110933
DOI: 10.3390/V10080427
Page generated: Wed Jul 9 13:06:01 2025

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