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Manganese in PDB 5sss: Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1)

Enzymatic activity of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1):
1.5.1.3;

Protein crystallography data

The structure of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1), PDB code: 5sss was solved by J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.70 / 1.14
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.105, 45.341, 99.113, 90, 90, 90
R / Rfree (%) 14.7 / 16.7

Manganese Binding Sites:

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1) (pdb code 5sss). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1), PDB code: 5sss:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in 5sss

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Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn203

b:19.5
occ:0.38
O A:HOH431 1.9 50.6 0.5
O A:ASP116 2.1 17.5 0.6
O A:ASP116 2.1 16.7 0.4
ND1 A:HIS149 2.3 25.0 1.0
O A:HOH409 2.5 26.6 1.0
HA A:ALA117 3.1 21.2 1.0
CE1 A:HIS149 3.2 27.3 1.0
HE1 A:HIS149 3.2 32.8 1.0
C A:ASP116 3.3 15.4 0.4
C A:ASP116 3.3 16.9 0.6
HB3 A:HIS149 3.3 24.1 1.0
CG A:HIS149 3.4 23.5 1.0
HA A:HIS149 3.7 21.7 1.0
CB A:HIS149 3.8 20.1 1.0
CA A:ALA117 3.9 17.6 1.0
HB2 A:ALA117 3.9 25.9 1.0
HB3 A:ASP116 4.0 22.2 0.4
N A:ALA117 4.0 16.4 1.0
O A:HOH431 4.0 42.7 0.6
OD2 A:ASP116 4.1 23.3 0.4
CG A:ASP116 4.1 20.0 0.4
HB3 A:ASP116 4.2 20.0 0.6
HB2 A:ASP116 4.3 20.0 0.6
CA A:HIS149 4.3 18.1 1.0
NE2 A:HIS149 4.3 30.4 1.0
CB A:ALA117 4.4 21.6 1.0
CB A:ASP116 4.4 18.5 0.4
O A:HOH433 4.4 36.7 0.6
CA A:ASP116 4.5 15.8 0.4
H A:SER150 4.5 21.8 1.0
CD2 A:HIS149 4.5 28.1 1.0
CA A:ASP116 4.5 16.1 0.6
CB A:ASP116 4.5 16.6 0.6
OD1 A:ASP116 4.6 22.1 0.4
HB1 A:ALA117 4.6 25.9 1.0
HB2 A:HIS149 4.7 24.1 1.0
O A:SER148 4.8 25.4 1.0
H A:GLU118 4.8 22.9 0.5
H A:ALA117 4.9 19.6 0.5
H A:ALA117 4.9 19.6 0.5
H A:GLU118 4.9 19.9 0.5

Manganese binding site 2 out of 3 in 5sss

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Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn204

b:44.6
occ:0.38
OD1 A:ASP87 2.0 31.0 0.4
O A:HOH363 2.3 53.8 0.5
O A:HOH461 2.5 53.2 1.0
CG A:ASP87 3.0 31.2 0.4
OD2 A:ASP87 3.3 33.2 0.4
O A:HOH456 3.4 38.1 1.0
HB2 A:ASP87 3.7 35.8 0.6
O A:HOH363 4.2 55.2 0.5
HA A:ASP87 4.3 31.8 0.6
HA A:ASP87 4.3 31.8 0.4
CB A:ASP87 4.4 29.2 0.4
CB A:ASP87 4.4 29.8 0.6
CG A:ASP87 4.7 33.3 0.6
HB2 A:ASP87 4.7 35.1 0.4
CA A:ASP87 4.7 26.5 0.4
CA A:ASP87 4.8 26.5 0.6
OD1 A:ASP87 4.8 35.9 0.6
N A:ASP87 4.9 24.8 0.4
N A:ASP87 5.0 24.7 0.6
HB3 A:ASP87 5.0 35.1 0.4

Manganese binding site 3 out of 3 in 5sss

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Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn205

b:33.6
occ:0.24
O A:HOH460 2.0 46.2 1.0
O A:HOH451 2.0 37.9 1.0
O A:HOH337 2.2 41.0 1.0
O A:HOH311 2.4 49.1 1.0
HG A:SER77 3.8 23.4 1.0
O A:HOH412 4.1 24.4 1.0
HB2 A:ASP79 4.3 27.6 1.0
HB2 A:SER77 4.4 22.1 1.0
OD2 A:ASP79 4.4 38.0 1.0
OG A:SER77 4.6 19.5 1.0
HB3 A:SER77 4.7 22.1 1.0
CB A:SER77 4.8 18.4 1.0

Reference:

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 270 K To Be Published.
Page generated: Sun Oct 6 02:52:56 2024

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