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Chlorine in PDB 5cbi: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile, PDB code: 5cbi was solved by H.-L.Huang, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.10 / 1.99
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.801, 79.801, 225.064, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 24.1

Other elements in 5cbi:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile (pdb code 5cbi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile, PDB code: 5cbi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5cbi

Go back to Chlorine Binding Sites List in 5cbi
Chlorine binding site 1 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:41.8
occ:1.00
 CL06 A:4ZC802 0.0 41.8 1.0
C05 A:4ZC802 1.7 36.3 1.0
C07 A:4ZC802 2.7 38.2 1.0
C04 A:4ZC802 2.7 36.2 1.0
CG A:GLN51 3.8 31.1 1.0
C08 A:4ZC802 4.0 37.5 1.0
C03 A:4ZC802 4.0 37.1 1.0
CZ A:PHE359 4.0 27.1 1.0
CD1 A:LEU54 4.0 24.3 1.0
O A:HOH1296 4.1 36.9 1.0
CA A:GLN51 4.3 30.0 1.0
CB A:GLN51 4.3 29.2 1.0
C02 A:4ZC802 4.5 38.8 1.0
CB A:LEU54 4.7 28.0 1.0
CE1 A:PHE359 4.7 28.3 1.0
O A:GLN51 4.7 25.3 1.0
O A:HOH1197 4.7 43.2 1.0
CD A:GLN51 4.8 32.6 1.0
NE2 A:GLN51 4.8 35.2 1.0
CG A:LEU54 5.0 26.1 1.0

Chlorine binding site 2 out of 4 in 5cbi

Go back to Chlorine Binding Sites List in 5cbi
Chlorine binding site 2 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:30.1
occ:1.00
 CL06 A:4ZC803 0.0 30.1 1.0
C05 A:4ZC803 1.8 30.6 1.0
C04 A:4ZC803 2.7 26.9 1.0
C07 A:4ZC803 2.7 26.9 1.0
SD A:MET631 3.7 36.0 1.0
CG A:MET631 3.8 37.9 1.0
CB A:ALA619 3.8 29.5 1.0
C03 A:4ZC803 4.0 29.0 1.0
CB A:SER275 4.0 25.4 1.0
C04 A:4ZC804 4.0 38.4 1.0
C08 A:4ZC803 4.0 27.7 1.0
O A:VAL118 4.3 27.1 1.0
C03 A:4ZC804 4.4 40.1 1.0
C02 A:4ZC803 4.5 26.9 1.0
CE A:MET515 4.6 27.4 1.0
O A:GLU632 4.6 26.0 1.0
CB A:ASP633 4.7 26.2 1.0
O A:MET631 4.7 28.3 1.0
C A:GLU632 4.7 27.2 1.0
OG A:SER275 4.8 24.1 1.0
N A:ASP633 4.9 24.6 1.0
C A:MET631 5.0 30.4 1.0

Chlorine binding site 3 out of 4 in 5cbi

Go back to Chlorine Binding Sites List in 5cbi
Chlorine binding site 3 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:41.1
occ:1.00
 CL06 A:4ZC804 0.0 41.1 1.0
C05 A:4ZC804 1.8 41.3 1.0
C04 A:4ZC804 2.7 38.4 1.0
C07 A:4ZC804 2.8 44.5 1.0
O A:ALA619 3.2 28.9 1.0
CE2 A:PHE126 3.4 46.6 1.0
CD2 A:PHE126 3.5 48.1 1.0
C A:ALA619 3.7 30.5 1.0
CB A:ALA619 3.9 29.5 1.0
CE A:MET631 3.9 39.0 1.0
C03 A:4ZC804 4.0 40.1 1.0
CG A:PRO120 4.0 27.7 1.0
O A:HOH1138 4.0 33.0 1.0
C08 A:4ZC804 4.1 41.0 1.0
O A:HOH1348 4.1 51.2 1.0
N A:SER620 4.1 29.5 1.0
SD A:MET631 4.2 36.0 1.0
CD A:PRO120 4.3 25.4 1.0
CA A:SER620 4.3 30.8 1.0
CZ A:PHE126 4.4 50.9 1.0
CA A:ALA619 4.5 29.7 1.0
C02 A:4ZC804 4.6 39.6 1.0
CG A:PHE126 4.6 45.0 1.0

Chlorine binding site 4 out of 4 in 5cbi

Go back to Chlorine Binding Sites List in 5cbi
Chlorine binding site 4 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 5-Chloro-2-Hydroxybenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl805

b:56.7
occ:1.00
 CL06 A:4ZC805 0.0 56.7 1.0
C05 A:4ZC805 1.8 47.3 1.0
C04 A:4ZC805 2.7 42.3 1.0
C07 A:4ZC805 2.7 44.8 1.0
CD2 A:TYR143 3.9 39.0 1.0
C03 A:4ZC805 4.0 43.7 1.0
C08 A:4ZC805 4.1 50.6 1.0
CB A:TYR143 4.1 37.9 1.0
CD2 A:TYR139 4.1 33.8 1.0
CG1 A:VAL168 4.2 33.4 1.0
CG A:TYR143 4.2 40.5 1.0
CB A:TYR139 4.2 33.6 1.0
CE1 A:TYR160 4.4 43.3 1.0
O A:TYR139 4.4 35.2 1.0
CG2 A:VAL249 4.5 54.9 1.0
CA A:GLY165 4.5 37.1 1.0
CB A:VAL168 4.5 35.6 1.0
CG A:TYR139 4.5 35.0 1.0
CG2 A:VAL168 4.5 33.0 1.0
C02 A:4ZC805 4.5 47.1 1.0
CE2 A:TYR143 4.7 40.1 1.0
C A:TYR139 4.8 33.9 1.0
CA A:TYR139 4.9 32.0 1.0

Reference:

H.L.Huang, I.V.Krieger, M.K.Parai, V.B.Gawandi, J.C.Sacchettini. Mycobacterium Tuberculosis Malate Synthase Structures with Fragments Reveal A Portal For Substrate/Product Exchange. J. Biol. Chem. V. 291 27421 2016.
ISSN: ESSN 1083-351X
PubMed: 27738104
DOI: 10.1074/JBC.M116.750877
Page generated: Fri Jul 26 06:02:54 2024

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