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Chlorine in PDB 1u6e: 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh)

Enzymatic activity of 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh)

All present enzymatic activity of 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh):
2.3.1.41;

Protein crystallography data

The structure of 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh), PDB code: 1u6e was solved by F.Mussayev, S.Sachedeva, J.N.Scarsdale, K.A.Reynolds, H.T.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.90 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.263, 109.021, 110.976, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 20.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh) (pdb code 1u6e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh), PDB code: 1u6e:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1u6e

Go back to Chlorine Binding Sites List in 1u6e
Chlorine binding site 1 out of 4 in the 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1502

b:21.0
occ:1.00
 ND2 A:ASN257 3.1 12.8 1.0
O A:HOH650 3.2 23.2 1.0
CB A:ASN257 3.8 13.3 1.0
CG A:ASN257 3.9 13.7 1.0
CA A:ASN257 3.9 12.9 1.0
O A:LYS256 4.4 13.2 1.0
N A:ASN257 4.5 12.9 1.0
C A:LYS256 4.6 13.0 1.0

Chlorine binding site 2 out of 4 in 1u6e

Go back to Chlorine Binding Sites List in 1u6e
Chlorine binding site 2 out of 4 in the 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1503

b:19.6
occ:1.00
 O B:HOH702 3.0 25.2 1.0
OG A:SER276 3.3 9.9 1.0
O A:HOH604 3.3 18.8 1.0
N A:ALA306 3.3 9.7 1.0
N A:ALA112 3.3 9.4 1.0
CB A:ALA306 3.8 10.4 1.0
CB A:ALA112 3.8 9.6 1.0
CA A:GLY305 3.9 8.8 1.0
CA A:GLY111 4.0 8.9 1.0
C A:GLY305 4.1 9.1 1.0
C A:GLY111 4.1 9.2 1.0
CA A:ALA112 4.1 9.8 1.0
CA A:ALA306 4.1 10.5 1.0
CB A:SER276 4.1 8.1 1.0
CD1 A:ILE189 4.2 8.7 1.0
CG2 A:ILE189 4.5 7.2 1.0
O A:HOH675 4.7 23.6 1.0
CA A:SER276 4.7 7.9 1.0
O A:HOH733 4.8 18.8 1.0
O A:HOH840 4.9 24.1 1.0
NE2 A:HIS244 4.9 8.0 1.0

Chlorine binding site 3 out of 4 in 1u6e

Go back to Chlorine Binding Sites List in 1u6e
Chlorine binding site 3 out of 4 in the 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1500

b:23.7
occ:1.00
 OG B:SER276 3.1 9.8 1.0
O B:HOH684 3.2 23.2 1.0
N B:ALA306 3.2 9.5 1.0
N B:ALA112 3.2 9.2 1.0
O A:HOH954 3.2 25.1 1.0
CA B:GLY305 3.7 9.0 1.0
CB B:ALA306 3.8 9.8 1.0
CB B:ALA112 3.8 9.8 1.0
CA B:GLY111 3.8 8.8 1.0
C B:GLY111 3.9 9.1 1.0
C B:GLY305 4.0 9.1 1.0
CA B:ALA112 4.0 9.8 1.0
CA B:ALA306 4.1 10.3 1.0
CD1 B:ILE189 4.2 7.4 1.0
CB B:SER276 4.2 8.3 1.0
CG2 B:ILE189 4.4 7.9 1.0
CA B:SER276 4.7 8.2 1.0
O B:HOH1002 4.8 23.0 1.0
O B:HOH770 4.8 25.8 1.0
O B:HOH756 4.9 23.3 1.0
NE2 B:HIS244 4.9 8.6 1.0
N B:GLY305 5.0 8.6 1.0

Chlorine binding site 4 out of 4 in 1u6e

Go back to Chlorine Binding Sites List in 1u6e
Chlorine binding site 4 out of 4 in the 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1501

b:25.5
occ:1.00
 O B:HOH976 3.1 27.0 1.0
O B:HOH527 3.1 16.6 1.0
O B:HOH724 3.2 28.2 1.0
N B:ASN267 3.2 11.6 1.0
C B:ASN267 3.6 11.1 1.0
N B:ASP268 3.7 10.5 1.0
CA B:ASN267 3.7 11.6 1.0
CG B:GLU286 3.9 9.9 1.0
O B:ASN267 3.9 11.0 1.0
CD2 B:LEU287 3.9 11.4 1.0
CB B:ASN267 4.0 12.2 1.0
C B:ALA266 4.3 11.8 1.0
CA B:ASP268 4.3 10.2 1.0
CA B:ALA266 4.5 11.8 1.0
O B:VAL265 4.7 12.8 1.0
CB B:GLU286 4.8 9.9 1.0
CG B:LEU287 4.8 10.8 1.0
CB B:ASP268 4.9 10.5 1.0
CD B:GLU286 5.0 11.0 1.0

Reference:

F.Musayev, S.Sachdeva, J.N.Scarsdale, K.A.Reynolds, H.T.Wright. Crystal Structure of A Substrate Complex of Mycobacterium Tuberculosis Beta-Ketoacyl-Acyl Carrier Protein Synthase III (Fabh) with Lauroyl-Coenzyme A. J.Mol.Biol. V. 346 1313 2005.
ISSN: ISSN 0022-2836
PubMed: 15713483
DOI: 10.1016/J.JMB.2004.12.044
Page generated: Sat Dec 12 08:50:41 2020

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