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Chlorine in PDB 3hyk: 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)

Enzymatic activity of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)

All present enzymatic activity of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp):
2.7.8.7;

Protein crystallography data

The structure of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp), PDB code: 3hyk was solved by A.S.Halavaty, G.Minasov, 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) 34.99 / 2.31
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 77.526, 77.526, 122.965, 90.00, 90.00, 120.00
R / Rfree (%) 19 / 24.7

Other elements in 3hyk:

The structure of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) also contains other interesting chemical elements:

Magnesium (Mg) 9 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) (pdb code 3hyk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp), PDB code: 3hyk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3hyk

Go back to Chlorine Binding Sites List in 3hyk
Chlorine binding site 1 out of 6 in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl122

b:22.7
occ:1.00
 O A:HOH277 3.0 17.1 1.0
O A:HOH296 3.1 16.0 1.0
N A:ILE68 3.3 16.8 1.0
O C:HOH278 3.4 22.0 1.0
O A:HOH321 3.9 19.3 1.0
CB A:ILE68 3.9 16.6 1.0
CA A:GLY67 4.0 18.3 1.0
CG A:GLU58 4.0 19.1 1.0
CG1 A:ILE68 4.0 17.4 1.0
OG A:SER61 4.1 18.4 1.0
C A:GLY67 4.1 17.9 1.0
CA A:ILE68 4.2 16.4 1.0
CD A:GLU58 4.2 20.5 1.0
OE1 A:GLU58 4.5 20.2 1.0
OE2 A:GLU58 4.5 22.6 1.0
MG A:MG123 4.6 25.7 1.0
O A:ILE68 4.6 16.0 1.0
O C:HOH302 4.6 18.8 1.0
C A:ILE68 4.9 16.2 1.0
O A:HOH298 5.0 10.4 1.0

Chlorine binding site 2 out of 6 in 3hyk

Go back to Chlorine Binding Sites List in 3hyk
Chlorine binding site 2 out of 6 in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl122

b:25.2
occ:1.00
 O B:HOH212 2.6 3.3 0.5
O B:HOH337 3.1 23.9 1.0
O A:HOH267 3.2 21.6 1.0
N B:ILE68 3.2 17.8 1.0
O B:HOH212 3.8 11.4 0.5
CB B:ILE68 3.8 17.3 1.0
O B:HOH426 3.9 27.9 1.0
CA B:GLY67 3.9 18.1 1.0
CG1 B:ILE68 3.9 17.7 1.0
CG B:GLU58 3.9 22.4 1.0
C B:GLY67 4.0 18.6 1.0
CA B:ILE68 4.1 17.5 1.0
OG B:SER61 4.1 19.9 1.0
CD B:GLU58 4.2 24.4 1.0
OE2 B:GLU58 4.5 24.1 1.0
OE1 B:GLU58 4.6 28.8 1.0
O A:HOH335 4.6 12.4 1.0
O B:ILE68 4.7 19.6 1.0
MG B:MG120 4.8 24.4 1.0
O A:HOH269 4.8 28.2 1.0
C B:ILE68 4.9 18.2 1.0
CB B:GLU58 4.9 21.1 1.0

Chlorine binding site 3 out of 6 in 3hyk

Go back to Chlorine Binding Sites List in 3hyk
Chlorine binding site 3 out of 6 in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl124

b:50.4
occ:1.00
 O1P B:A3P126 2.8 22.8 1.0
CA B:GLY52 3.1 19.9 1.0
O B:PHE49 3.2 20.1 1.0
NH1 B:ARG53 3.2 23.6 1.0
CA B:PHE49 3.6 19.9 1.0
O B:GLU48 3.6 22.3 1.0
C B:GLY52 3.6 19.9 1.0
N B:ARG53 3.6 20.6 1.0
P1 B:A3P126 3.7 22.4 1.0
CD B:ARG53 3.7 23.9 1.0
C B:PHE49 3.8 20.3 1.0
N B:GLY52 3.8 18.3 1.0
O3P B:A3P126 3.8 18.3 1.0
CD1 B:ILE101 4.0 17.9 1.0
NE2 B:HIS103 4.2 14.7 1.0
O3' B:A3P126 4.2 23.1 1.0
CD2 B:HIS103 4.2 16.9 1.0
CG2 B:ILE101 4.2 16.6 1.0
CD1 B:PHE49 4.3 25.3 1.0
CZ B:ARG53 4.3 22.5 1.0
C B:GLU48 4.4 20.9 1.0
N B:PHE49 4.4 20.5 1.0
NE B:ARG53 4.4 21.0 1.0
O B:GLY52 4.5 20.5 1.0
CB B:PHE49 4.6 19.1 1.0
CG B:PHE49 4.6 20.6 1.0
CA B:ARG53 4.8 21.6 1.0
CE1 B:PHE49 4.9 23.8 1.0

Chlorine binding site 4 out of 6 in 3hyk

Go back to Chlorine Binding Sites List in 3hyk
Chlorine binding site 4 out of 6 in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl125

b:44.6
occ:1.00
 O B:HOH147 2.6 32.5 1.0
O B:HOH333 2.8 30.8 1.0
N B:GLU11 3.1 12.2 1.0
O B:HOH345 3.2 35.6 1.0
CD B:ARG14 3.3 30.6 1.0
CB A:SER104 3.7 18.7 1.0
CB B:GLU11 3.7 11.5 1.0
CA B:ILE10 3.8 14.1 1.0
C B:ILE10 3.9 12.8 1.0
CA B:GLU11 4.0 11.8 1.0
CG2 B:ILE10 4.0 15.1 1.0
NE B:ARG14 4.1 33.5 1.0
CA A:SER104 4.2 17.2 1.0
O B:ILE9 4.3 15.3 1.0
CB B:ILE10 4.4 14.6 1.0
CB B:ARG14 4.5 17.5 1.0
O B:GLU11 4.5 10.6 1.0
CG B:ARG14 4.6 24.5 1.0
O B:HOH334 4.7 19.4 1.0
OE1 B:GLU11 4.8 23.6 1.0
C B:GLU11 4.8 10.9 1.0
N B:ILE10 4.8 13.6 1.0
CZ B:ARG14 4.8 37.5 1.0
OG A:SER104 4.9 13.6 1.0
CG1 B:ILE10 4.9 15.6 1.0
N A:LYS105 4.9 19.4 1.0
C B:ILE9 5.0 13.6 1.0

Chlorine binding site 5 out of 6 in 3hyk

Go back to Chlorine Binding Sites List in 3hyk
Chlorine binding site 5 out of 6 in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl122

b:25.8
occ:1.00
 O C:HOH319 2.9 22.5 1.0
O B:HOH310 3.2 17.5 1.0
O B:HOH308 3.2 18.0 1.0
N C:ILE68 3.3 19.6 1.0
CB C:ILE68 3.9 19.5 1.0
CG C:GLU58 3.9 22.6 1.0
CG1 C:ILE68 3.9 19.7 1.0
CA C:GLY67 3.9 20.4 1.0
O C:HOH318 4.0 17.1 1.0
CD C:GLU58 4.1 26.0 1.0
C C:GLY67 4.1 20.6 1.0
CA C:ILE68 4.1 18.5 1.0
OG C:SER61 4.2 20.9 1.0
OE1 C:GLU58 4.4 24.5 1.0
OE2 C:GLU58 4.4 27.7 1.0
MG C:MG123 4.5 21.5 1.0
O B:HOH381 4.5 18.2 1.0
O C:ILE68 4.7 19.4 1.0
C C:ILE68 4.9 18.1 1.0
CB C:GLU58 4.9 21.9 1.0

Chlorine binding site 6 out of 6 in 3hyk

Go back to Chlorine Binding Sites List in 3hyk
Chlorine binding site 6 out of 6 in the 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 2.31 Angstrom Resolution Crystal Structure of A Holo-(Acyl-Carrier- Protein) Synthase From Bacillus Anthracis Str. Ames in Complex with Coa (3',5'-Adp) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl124

b:42.3
occ:1.00
 O C:HOH398 2.7 17.6 1.0
O C:HOH397 2.8 28.3 1.0
N C:GLU11 3.0 16.7 1.0
CD C:ARG14 3.2 32.0 1.0
CA C:ILE10 3.6 17.7 0.5
CB C:GLU11 3.7 17.1 1.0
CA C:ILE10 3.7 15.7 0.5
NE C:ARG14 3.7 32.6 1.0
C C:ILE10 3.8 17.3 0.5
CB B:SER104 3.8 18.3 1.0
C C:ILE10 3.8 16.1 0.5
CA C:GLU11 3.9 16.4 1.0
CG2 C:ILE10 3.9 14.9 0.5
CG1 C:ILE10 4.0 18.5 0.5
CB C:ILE10 4.1 18.1 0.5
O C:GLU11 4.3 16.1 1.0
O C:ILE9 4.3 17.2 1.0
CB C:ILE10 4.4 14.9 0.5
CA B:SER104 4.4 18.1 1.0
CB C:ARG14 4.4 19.4 1.0
CG C:ARG14 4.4 25.7 1.0
C C:GLU11 4.6 16.4 1.0
CZ C:ARG14 4.6 35.6 1.0
O C:HOH313 4.7 19.3 1.0
N C:ILE10 4.8 17.4 0.5
N C:ILE10 4.8 16.2 0.5
OE1 C:GLU11 4.9 29.3 1.0
CG1 C:ILE10 5.0 12.1 0.5
O C:ILE10 5.0 18.4 0.5
OG B:SER104 5.0 17.6 1.0
CD1 C:ILE10 5.0 20.9 0.5
C C:ILE9 5.0 16.6 1.0
O C:ILE10 5.0 17.2 0.5

Reference:

A.S.Halavaty, Y.Kim, G.Minasov, L.Shuvalova, I.Dubrovska, J.Winsor, M.Zhou, O.Onopriyenko, T.Skarina, L.Papazisi, K.Kwon, S.N.Peterson, A.Joachimiak, A.Savchenko, W.F.Anderson. Structural Characterization and Comparison of Three Acyl-Carrier-Protein Synthases From Pathogenic Bacteria. Acta Crystallogr.,Sect.D V. 68 1359 2012.
ISSN: ISSN 0907-4449
PubMed: 22993090
DOI: 10.1107/S0907444912029101
Page generated: Sat Dec 12 09:46:44 2020

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