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Chlorine in PDB 6ba7: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid, PDB code: 6ba7 was solved by I.V.Krieger, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.21 / 2.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.673, 79.673, 226.915, 90.00, 90.00, 90.00
R / Rfree (%) 25 / 30.9

Other elements in 6ba7:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid (pdb code 6ba7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid, PDB code: 6ba7:

Chlorine binding site 1 out of 1 in 6ba7

Go back to Chlorine Binding Sites List in 6ba7
Chlorine binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid


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-Cl-4-Oh-Phenyldiketoacid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:62.0
occ:1.00
 CL16 A:D1Y802 0.0 62.0 1.0
C15 A:D1Y802 1.7 43.1 1.0
C14 A:D1Y802 2.7 42.2 1.0
C09 A:D1Y802 2.7 41.2 1.0
O08 A:D1Y802 3.0 39.8 1.0
C07 A:D1Y802 3.0 40.6 1.0
CG1 A:VAL118 3.4 39.0 1.0
CG2 A:VAL118 3.7 38.3 1.0
CZ3 A:TRP541 3.9 38.5 1.0
C12 A:D1Y802 4.0 41.8 1.0
NH2 A:ARG339 4.0 38.2 1.0
C10 A:D1Y802 4.0 41.0 1.0
NH1 A:ARG339 4.1 38.1 1.0
CB A:VAL118 4.1 38.4 1.0
CE3 A:TRP541 4.2 38.2 1.0
C06 A:D1Y802 4.2 39.2 1.0
OD2 A:ASP271 4.2 37.3 1.0
CZ A:ARG339 4.3 37.7 1.0
C11 A:D1Y802 4.5 40.9 1.0
OD2 A:ASP633 4.7 39.5 1.0
SD A:MET515 4.7 41.0 1.0
CH2 A:TRP541 4.8 37.9 1.0
CB A:SER275 4.8 37.8 1.0
O05 A:D1Y802 4.9 37.3 1.0

Reference:

J.F.Ellenbarger, I.V.Krieger, H.L.Huang, S.Gomez-Coca, T.R.Ioerger, J.C.Sacchettini, S.E.Wheeler, K.R.Dunbar. Anion-Pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase By Phenyl-Diketo Acids. J Chem Inf Model V. 58 2085 2018.
ISSN: ESSN 1549-960X
PubMed: 30137983
DOI: 10.1021/ACS.JCIM.8B00417
Page generated: Fri Jul 26 22:39:13 2024

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