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Nickel in PDB 6apz: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid, PDB code: 6apz 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) 45.02 / 2.25
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.378, 79.378, 226.174, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 25.5

Other elements in 6apz:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Nickel Binding Sites:

The binding sites of Nickel atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid (pdb code 6apz). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid, PDB code: 6apz:

Nickel binding site 1 out of 1 in 6apz

Go back to Nickel Binding Sites List in 6apz
Nickel binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Hydroxy-Phenyldiketoacid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni803

b:89.3
occ:1.00
 NE2 A:HIS235 2.4 46.1 1.0
O A:HOH1188 2.7 73.9 1.0
O A:HOH903 2.8 55.1 1.0
O A:HOH1132 2.8 42.0 1.0
O A:HOH1155 2.9 62.2 1.0
CE1 A:HIS235 3.4 39.7 1.0
CD2 A:HIS235 3.4 41.2 1.0
OD2 A:ASP559 4.4 38.4 1.0
ND1 A:HIS235 4.5 38.3 1.0
CG A:HIS235 4.5 38.9 1.0
OD1 A:ASN234 4.6 45.7 1.0
CB A:ASP559 4.6 37.8 1.0
O A:HOH1079 4.7 39.0 1.0
CG A:ASP559 4.7 35.7 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: Thu Oct 10 08:18:00 2024

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