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Manganese in PDB 3u0y: Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp

Enzymatic activity of Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp

All present enzymatic activity of Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp:
2.4.1.37; 2.4.1.40;

Protein crystallography data

The structure of Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp, PDB code: 3u0y was solved by M.M.Palcic, R.Jorgensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.86 / 1.60
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.630, 152.740, 52.990, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 19.4

Manganese Binding Sites:

The binding sites of Manganese atom in the Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp (pdb code 3u0y). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp, PDB code: 3u0y:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 3u0y

Go back to Manganese Binding Sites List in 3u0y
Manganese binding site 1 out of 2 in the Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn405

b:19.5
occ:0.44
 NL A:GTI401 0.6 17.6 0.6
CAF A:GTI401 1.8 18.2 0.6
CAG A:GTI401 1.9 12.6 0.6
O1A A:UDP402 2.2 19.0 0.4
OD2 A:ASP211 2.2 15.1 1.0
O3B A:UDP402 2.2 19.5 0.4
OD1 A:ASP213 2.6 20.3 1.0
CAH A:GTI401 2.7 19.2 0.6
CAI A:GTI401 2.8 12.4 0.6
OD2 A:ASP213 2.8 22.1 1.0
CG A:ASP213 3.1 20.1 1.0
CG A:ASP211 3.2 15.4 1.0
NQ A:GTI401 3.2 19.7 0.6
PB A:UDP402 3.3 25.3 0.4
PA A:UDP402 3.4 18.7 0.4
O3A A:UDP402 3.5 21.3 0.4
CB A:ASP211 3.5 12.4 1.0
O3' A:UDP402 3.7 14.3 0.4
O1B A:UDP402 4.0 27.6 0.4
OD1 A:ASP211 4.3 17.5 1.0
C5' A:UDP402 4.3 18.7 0.4
O2A A:UDP402 4.3 22.1 0.4
O5' A:UDP402 4.3 18.8 0.4
O2B A:UDP402 4.5 23.9 0.4
CB A:ASP213 4.6 16.7 1.0
C3' A:UDP402 4.6 13.5 0.4
CAP A:GTI401 4.6 19.6 0.6
O A:HOH686 4.9 39.0 1.0
O A:ASP213 4.9 15.8 1.0
CB A:ALA268 4.9 13.4 1.0
O A:HOH691 4.9 31.6 1.0
C4' A:UDP402 4.9 16.3 0.4
CA A:ASP211 5.0 11.6 1.0

Manganese binding site 2 out of 2 in 3u0y

Go back to Manganese Binding Sites List in 3u0y
Manganese binding site 2 out of 2 in the Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of the Fucosylgalactoside Alpha N- Acetylgalactosaminyltransferase (Gta, Cisab Mutant L266G, G268A) in Complex with Compound 382 and Udp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn403

b:20.9
occ:0.37
 NL B:GTI401 0.7 20.8 0.6
CAF B:GTI401 1.9 19.5 0.6
CAG B:GTI401 1.9 14.9 0.6
O3B B:UDP402 2.2 20.4 0.4
OD2 B:ASP211 2.2 17.9 1.0
O1A B:UDP402 2.3 23.3 0.4
OD1 B:ASP213 2.6 21.4 1.0
CAH B:GTI401 2.7 18.3 0.6
CAI B:GTI401 2.7 12.8 0.6
OD2 B:ASP213 2.9 21.7 1.0
CG B:ASP213 3.1 19.9 1.0
NQ B:GTI401 3.2 16.2 0.6
CG B:ASP211 3.2 18.6 1.0
PB B:UDP402 3.3 26.4 0.4
PA B:UDP402 3.5 22.7 0.4
O3A B:UDP402 3.5 27.0 0.4
CB B:ASP211 3.5 16.5 1.0
O3' B:UDP402 3.6 20.8 0.4
O1B B:UDP402 4.0 29.4 0.4
OD1 B:ASP211 4.3 21.7 1.0
O2A B:UDP402 4.5 25.0 0.4
O5' B:UDP402 4.5 20.9 0.4
C3' B:UDP402 4.5 13.9 0.4
C5' B:UDP402 4.5 19.4 0.4
O2B B:UDP402 4.5 23.8 0.4
CAP B:GTI401 4.6 16.1 0.6
CB B:ASP213 4.6 17.3 1.0
CB B:ALA268 4.9 14.6 1.0
C4' B:UDP402 4.9 16.6 0.4
O B:HOH624 5.0 33.4 1.0
O B:ASP213 5.0 16.6 1.0

Reference:

R.Jorgensen, L.L.Grimm, N.Sindhuwinata, T.Peters, M.M.Palcic. A Novel Compound From A Molecular Fragment Library Screen Inhibits Glycosyltransferases By Displacing the Metal Ion and Interfering with Substrate Binding To Be Published.
Page generated: Sat Oct 5 18:02:23 2024

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