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Chlorine in PDB 5c9x: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid, PDB code: 5c9x 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) 35.14 / 2.10
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.359, 79.359, 225.310, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 23.7

Other elements in 5c9x:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid also contains other interesting chemical elements:

Fluorine (F) 1 atom
Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid (pdb code 5c9x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid, PDB code: 5c9x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5c9x

Go back to Chlorine Binding Sites List in 5c9x
Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid


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 2,4-Dichloro-5-Fluorobenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:49.8
occ:1.00
 CL09 A:4Z4804 0.0 49.8 1.0
C08 A:4Z4804 1.7 34.2 1.0
C06 A:4Z4804 2.7 30.6 1.0
C10 A:4Z4804 2.8 35.3 1.0
F07 A:4Z4804 2.9 35.9 1.0
O A:HOH1197 3.7 41.6 1.0
CG A:MET631 3.8 45.1 1.0
O A:HOH1450 3.9 51.6 1.0
CB A:ALA619 3.9 41.3 1.0
CE A:MET631 4.0 48.2 1.0
C05 A:4Z4804 4.0 36.4 1.0
C11 A:4Z4804 4.0 37.0 1.0
O A:VAL118 4.2 32.7 1.0
CB A:SER275 4.4 32.1 1.0
SD A:MET631 4.4 58.4 1.0
O A:MET631 4.4 33.4 1.0
C04 A:4Z4804 4.5 36.5 1.0
CE A:MET515 4.7 28.7 1.0
CD A:PRO120 4.8 30.7 1.0
O A:GLU632 4.9 40.7 1.0
CB A:MET631 5.0 34.0 1.0

Chlorine binding site 2 out of 2 in 5c9x

Go back to Chlorine Binding Sites List in 5c9x
Chlorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,4-Dichloro-5-Fluorobenzoic Acid


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 2,4-Dichloro-5-Fluorobenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:41.5
occ:1.00
 CL12 A:4Z4804 0.0 41.5 1.0
C11 A:4Z4804 1.8 37.0 1.0
C10 A:4Z4804 2.7 35.3 1.0
C04 A:4Z4804 2.8 36.5 1.0
O03 A:4Z4804 2.8 34.3 1.0
C02 A:4Z4804 3.2 39.3 1.0
O A:HOH1014 3.3 32.0 1.0
OD1 A:ASP633 3.7 37.7 1.0
CB A:MET515 3.7 29.5 1.0
CG A:MET515 3.8 32.9 1.0
N A:ASP633 3.8 38.5 1.0
CG A:ASP633 3.8 37.1 1.0
C08 A:4Z4804 4.0 34.2 1.0
C05 A:4Z4804 4.1 36.4 1.0
CA A:GLU632 4.1 31.8 1.0
CG2 A:THR517 4.1 32.9 1.0
OD2 A:ASP633 4.2 41.8 1.0
O A:MET631 4.3 33.4 1.0
C A:GLU632 4.3 35.9 1.0
O01 A:4Z4804 4.3 39.5 1.0
CB A:ASP633 4.3 32.8 1.0
CD1 A:LEU461 4.4 43.4 1.0
O A:HOH1132 4.5 33.6 1.0
C06 A:4Z4804 4.6 30.6 1.0
CA A:ASP633 4.7 32.6 1.0
CB A:GLU632 4.9 37.0 1.0
O A:HOH1136 4.9 43.9 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 06:00:13 2024

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