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Calcium in PDB 3kqf: 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.

Enzymatic activity of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.

All present enzymatic activity of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.:
4.2.1.17;

Protein crystallography data

The structure of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis., PDB code: 3kqf was solved by G.Minasov, A.Halavaty, Z.Wawrzak, T.Skarina, O.Onopriyenko, L.Papazisi, A.Savchenko, W.F.Anderson, Center For Structural Genomics Ofinfectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.87 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.747, 130.721, 73.802, 90.00, 114.47, 90.00
R / Rfree (%) 15.6 / 19.3

Other elements in 3kqf:

The structure of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. (pdb code 3kqf). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis., PDB code: 3kqf:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in 3kqf

Go back to Calcium Binding Sites List in 3kqf
Calcium binding site 1 out of 5 in the 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca263

b:26.6
occ:1.00
 O A:HOH305 2.3 18.6 1.0
O A:HOH396 2.3 29.2 1.0
O B:HOH357 2.4 27.2 1.0
O C:HOH389 2.5 26.4 1.0
O C:HOH293 2.5 17.1 1.0
O B:HOH307 2.5 19.8 1.0
O A:HOH286 2.6 16.8 1.0
O A:HOH316 4.4 24.1 1.0
O A:GLN221 4.4 16.7 1.0
O B:HOH276 4.5 26.3 1.0
O C:HOH680 4.5 26.2 1.0
O B:GLN221 4.5 15.5 1.0
O C:GLN221 4.6 17.4 1.0
O B:VAL222 4.6 13.9 1.0
O C:VAL222 4.8 13.1 1.0
O A:VAL222 4.8 13.7 1.0
C A:GLN221 4.8 15.2 1.0
C B:GLN221 4.9 15.5 1.0
O A:HOH324 4.9 19.7 1.0
C C:GLN221 5.0 15.6 1.0
O A:ILE220 5.0 16.3 1.0
C B:VAL222 5.0 12.7 1.0

Calcium binding site 2 out of 5 in 3kqf

Go back to Calcium Binding Sites List in 3kqf
Calcium binding site 2 out of 5 in the 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca263

b:27.7
occ:1.00
 O F:HOH297 2.3 23.1 1.0
O F:HOH301 2.4 17.4 1.0
O E:HOH407 2.4 25.4 1.0
O E:HOH306 2.5 17.2 1.0
O D:HOH347 2.5 27.2 1.0
O F:HOH327 2.6 16.8 1.0
O D:HOH278 2.6 18.0 1.0
O D:GLN221 4.4 16.5 1.0
O E:GLN221 4.4 15.7 1.0
O E:HOH352 4.5 25.8 1.0
O D:HOH304 4.5 23.4 1.0
O F:GLN221 4.5 19.3 1.0
O F:HOH572 4.6 26.0 1.0
O E:VAL222 4.7 11.6 1.0
O F:VAL222 4.7 15.0 1.0
O D:VAL222 4.7 13.1 1.0
C D:GLN221 4.8 15.4 1.0
C E:GLN221 4.9 14.2 1.0
O D:HOH354 4.9 20.8 1.0
C F:GLN221 4.9 16.2 1.0
O D:ILE220 5.0 14.4 1.0
C E:VAL222 5.0 12.4 1.0
O E:HOH444 5.0 13.0 0.5

Calcium binding site 3 out of 5 in 3kqf

Go back to Calcium Binding Sites List in 3kqf
Calcium binding site 3 out of 5 in the 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca263

b:39.2
occ:0.50
 O B:HOH816 2.1 44.2 1.0
OE2 E:GLU214 2.3 26.2 0.4
O E:HOH791 2.3 26.1 1.0
O E:HOH815 2.4 33.4 1.0
O E:HOH402 2.5 19.7 1.0
OE1 E:GLU214 2.9 26.9 0.4
CD E:GLU214 2.9 22.9 0.4
OE1 B:GLN229 3.8 27.3 1.0
OE2 E:GLU214 3.8 28.1 0.6
NZ B:LYS232 4.1 32.7 1.0
ND2 E:ASN218 4.2 24.8 1.0
O E:HOH773 4.3 34.2 1.0
CG E:GLU214 4.3 23.8 0.6
CD E:GLU214 4.4 26.0 0.6
CG E:GLU214 4.4 22.4 0.4
O E:HOH817 4.5 34.7 1.0
O E:HOH292 4.6 22.0 1.0
O B:HOH409 4.6 29.1 1.0
CE B:LYS232 4.7 30.7 1.0
CD B:GLN229 4.8 25.4 1.0
CD B:LYS232 4.8 26.7 1.0

Calcium binding site 4 out of 5 in 3kqf

Go back to Calcium Binding Sites List in 3kqf
Calcium binding site 4 out of 5 in the 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Ca263

b:35.1
occ:0.50
 O F:HOH780 2.1 24.5 1.0
O F:HOH781 2.3 39.6 1.0
O F:HIS188 2.4 20.8 1.0
O F:HOH779 2.8 19.8 1.0
OE2 F:GLU192 3.2 16.6 0.4
C F:HIS188 3.5 18.9 1.0
CD F:GLU192 3.8 21.1 0.4
CG F:GLU192 4.3 20.0 0.4
CA F:HIS188 4.3 18.8 1.0
N F:LEU189 4.4 17.5 1.0
CB F:GLU191 4.5 22.3 1.0
OE1 F:GLU192 4.5 22.8 0.4
CA F:LEU189 4.5 18.2 1.0
N F:GLU191 4.7 18.8 1.0
N F:GLU192 4.7 20.0 0.4
N F:GLU192 4.8 20.4 0.6
CB F:HIS188 4.8 18.6 1.0
OE1 F:GLU192 4.8 23.1 0.6
C F:LEU189 4.8 17.4 1.0
N F:LEU190 5.0 15.7 1.0

Calcium binding site 5 out of 5 in 3kqf

Go back to Calcium Binding Sites List in 3kqf
Calcium binding site 5 out of 5 in the 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Ca264

b:40.4
occ:0.50
 O A:HOH601 2.2 45.6 1.0
O F:HOH808 2.3 34.3 1.0
O F:HOH846 2.3 26.0 1.0
O F:HOH809 2.3 40.3 1.0
OE2 F:GLU214 2.3 26.3 0.5
O F:HOH515 2.4 26.9 1.0
OE1 F:GLU214 2.8 27.7 0.5
CD F:GLU214 2.9 21.5 0.5
OE1 A:GLN229 3.9 23.6 1.0
OE2 F:GLU214 4.0 27.2 0.5
O F:HOH306 4.0 24.7 1.0
O F:HOH658 4.1 39.9 1.0
CG F:GLU214 4.3 20.4 0.5
ND2 F:ASN218 4.4 22.5 1.0
CD F:GLU214 4.4 23.1 0.5
O F:HOH295 4.4 16.0 1.0
CG F:GLU214 4.4 20.3 0.5
O F:HOH798 4.4 28.9 1.0
NZ A:LYS232 4.5 35.6 1.0
O A:HOH267 4.6 29.3 1.0
CD A:GLN229 4.9 25.8 1.0
O F:GLN97 5.0 13.3 1.0
CD A:LYS232 5.0 28.9 1.0

Reference:

G.Minasov, A.Halavaty, Z.Wawrzak, T.Skarina, O.Onopriyenko, L.Papazisi, A.Savchenko, W.F.Anderson. 1.8 Angstrom Resolution Crystal Structure of Enoyl-Coa Hydratase From Bacillus Anthracis. To Be Published.
Page generated: Tue Jul 8 13:55:44 2025

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