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Manganese in PDB 8g50: E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)

Enzymatic activity of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)

All present enzymatic activity of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences):
1.5.1.3;

Protein crystallography data

The structure of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences), PDB code: 8g50 was solved by J.B.Greisman, K.M.Dalton, D.E.Brookner, M.A.Klureza, D.R.Hekstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.36 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 34.286, 45.53, 98.995, 90, 90, 90
R / Rfree (%) 30.6 / 35

Manganese Binding Sites:

The binding sites of Manganese atom in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) (pdb code 8g50). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 10 binding sites of Manganese where determined in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences), PDB code: 8g50:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Manganese binding site 1 out of 10 in 8g50

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Manganese binding site 1 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn203

b:4.3
occ:0.76
 ND1 A:HIS149 2.2 6.0 1.0
O A:ASP116 2.2 3.0 0.7
O A:ASP116 2.2 3.0 0.3
O A:HOH348 2.3 2.8 1.0
CE1 A:HIS149 2.9 6.1 1.0
HE1 A:HIS149 2.9 7.4 1.0
HA A:ALA117 3.1 3.0 1.0
CG A:HIS149 3.3 5.4 1.0
C A:ASP116 3.4 3.0 0.7
C A:ASP116 3.4 3.0 0.3
HB3 A:HIS149 3.5 3.2 1.0
HA A:HIS149 3.5 7.1 1.0
OD2 A:ASP116 3.7 3.6 0.3
CB A:HIS149 3.8 2.6 1.0
CA A:ALA117 3.9 2.5 1.0
HB2 A:ALA117 4.0 6.1 1.0
NE2 A:HIS149 4.1 6.5 1.0
N A:ALA117 4.1 3.2 1.0
CA A:HIS149 4.2 5.9 1.0
HB3 A:ASP116 4.2 4.4 0.3
O A:HOH394 4.2 3.5 0.7
HB3 A:ASP116 4.2 4.5 0.7
CD2 A:HIS149 4.3 5.5 1.0
HB2 A:ASP116 4.3 4.5 0.7
H A:SER150 4.3 5.5 1.0
CG A:ASP116 4.4 3.7 0.3
CB A:ALA117 4.4 5.1 1.0
O A:HOH362 4.5 19.6 1.0
CB A:ASP116 4.6 3.7 0.7
CB A:ASP116 4.6 3.6 0.3
CA A:ASP116 4.6 3.2 0.7
CA A:ASP116 4.6 3.2 0.3
HB1 A:ALA117 4.6 6.1 1.0
O A:SER148 4.7 11.9 1.0
HB2 A:HIS149 4.7 3.2 1.0
H A:GLU118 4.7 7.8 0.6
H A:GLU118 4.8 7.7 0.4
HE2 A:HIS149 4.8 7.9 1.0
H A:ALA117 5.0 3.9 0.7
H A:ALA117 5.0 3.9 0.3
N A:SER150 5.0 4.5 1.0

Manganese binding site 2 out of 10 in 8g50

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Manganese binding site 2 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn204

b:16.0
occ:0.47
 OD1 A:ASP131 2.2 4.0 1.0
HA A:ASP131 2.8 10.7 1.0
CG A:ASP131 3.3 4.2 1.0
HB2 A:PRO130 3.4 14.2 1.0
CA A:ASP131 3.5 8.8 1.0
N A:ASP131 3.6 6.4 1.0
C A:PRO130 3.8 6.7 1.0
O A:PRO130 3.9 7.7 1.0
H A:ASP131 4.0 7.7 1.0
CB A:ASP131 4.0 5.0 1.0
CB A:PRO130 4.2 11.8 1.0
OD2 A:ASP131 4.3 2.8 1.0
HB3 A:ASP131 4.5 6.1 1.0
HB3 A:PRO130 4.5 14.2 1.0
CA A:PRO130 4.7 6.4 1.0
HB2 A:ASP131 4.7 6.1 1.0
C A:ASP131 4.8 6.5 1.0
O A:HOH313 4.9 10.4 1.0

Manganese binding site 3 out of 10 in 8g50

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Manganese binding site 3 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn205

b:6.8
occ:0.35
 O A:HOH425 2.1 10.8 1.0
O A:HOH420 2.3 21.0 1.0
OD2 A:ASP87 3.5 26.5 1.0
CG A:ASP87 4.3 15.8 1.0
HB2 A:ASP87 4.5 14.2 1.0
HA A:ASP87 4.5 8.7 1.0
CB A:ASP87 4.8 11.8 1.0
HA2 A:GLY86 4.9 10.8 1.0
C A:GLY86 4.9 8.9 1.0
O A:GLY86 4.9 7.2 1.0
O A:HOH315 4.9 4.0 1.0
N A:ASP87 4.9 9.4 1.0
CA A:ASP87 5.0 7.2 1.0
OD1 A:ASP87 5.0 23.7 1.0

Manganese binding site 4 out of 10 in 8g50

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Manganese binding site 4 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn206

b:57.0
occ:1.00
 OD2 A:ASP11 2.8 13.9 1.0
CG A:ASP11 3.9 13.3 1.0
OD1 A:ASP11 4.3 7.5 1.0
HG12 A:VAL10 4.6 4.0 1.0

Manganese binding site 5 out of 10 in 8g50

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Manganese binding site 5 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn207

b:44.7
occ:1.00
 O A:HOH379 2.1 9.6 1.0
O A:HOH421 2.2 21.8 1.0
O A:HOH422 2.3 18.0 1.0
OE2 A:GLU101 3.4 18.4 1.0
HG3 A:GLU101 3.7 9.7 1.0
HG2 A:GLU101 3.8 9.7 1.0
H A:ASP127 4.0 6.6 1.0
CG A:GLU101 4.1 8.0 1.0
HB3 A:PRO126 4.2 4.3 1.0
CD A:GLU101 4.2 11.1 1.0
O A:HOH363 4.4 11.2 1.0
HA A:PRO126 4.6 4.8 1.0
O A:HOH395 4.6 14.5 1.0
HB3 A:ASP127 4.7 7.6 1.0
HB2 A:PRO126 4.8 4.3 1.0
N A:ASP127 4.8 5.4 1.0
CB A:PRO126 4.8 3.5 1.0

Manganese binding site 6 out of 10 in 8g50

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Manganese binding site 6 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn208

b:26.6
occ:0.80
 OD1 B:ASP87 2.1 26.0 1.0
OD2 A:ASP70 2.7 12.3 1.0
CG B:ASP87 3.1 23.2 1.0
CG A:ASP70 3.3 13.2 1.0
OD1 A:ASP70 3.3 13.5 1.0
OD2 B:ASP87 3.4 23.9 1.0
O A:HOH324 4.2 3.5 0.3
CB B:ASP87 4.4 10.0 1.0
HA B:ASP87 4.5 16.3 1.0
CB A:ASP70 4.6 6.4 1.0
HB3 A:ASP70 4.6 7.7 1.0
HB3 B:ASP87 4.7 12.1 1.0
CA B:ASP87 4.9 13.6 1.0
HB2 A:ASP70 4.9 7.7 1.0

Manganese binding site 7 out of 10 in 8g50

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Manganese binding site 7 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 7 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn203

b:2.5
occ:0.74
 O B:HOH394 2.0 8.4 1.0
O B:HOH373 2.2 3.7 1.0
O B:ASP116 2.2 7.6 0.7
O B:ASP116 2.2 8.3 0.3
ND1 B:HIS149 2.2 6.9 1.0
CE1 B:HIS149 3.0 5.2 1.0
HE1 B:HIS149 3.1 6.3 1.0
HA B:ALA117 3.2 4.3 1.0
HB3 B:HIS149 3.3 5.8 1.0
CG B:HIS149 3.3 5.4 1.0
C B:ASP116 3.4 5.3 0.7
C B:ASP116 3.4 5.3 0.3
HA B:HIS149 3.7 6.0 1.0
CB B:HIS149 3.7 4.8 1.0
HB2 B:ALA117 3.8 3.5 1.0
CA B:ALA117 3.9 3.5 1.0
OD2 B:ASP116 4.0 5.4 0.3
O B:HOH412 4.1 10.5 1.0
N B:ALA117 4.1 3.4 1.0
HB3 B:ASP116 4.1 6.1 0.7
HB3 B:ASP116 4.1 5.7 0.3
NE2 B:HIS149 4.2 10.6 1.0
CA B:HIS149 4.3 4.9 1.0
CG B:ASP116 4.3 5.6 0.3
CB B:ALA117 4.3 2.8 1.0
HB2 B:ASP116 4.3 6.1 0.7
CD2 B:HIS149 4.4 5.1 1.0
O B:HOH410 4.4 7.7 0.7
H B:SER150 4.5 3.7 1.0
CB B:ASP116 4.5 5.1 0.7
CB B:ASP116 4.5 4.7 0.3
CA B:ASP116 4.6 3.6 0.7
CA B:ASP116 4.6 3.6 0.3
HB1 B:ALA117 4.6 3.5 1.0
HB2 B:HIS149 4.6 5.8 1.0
O B:SER148 4.8 3.4 1.0
H B:GLU118 4.9 5.0 1.0
HE2 B:HIS149 5.0 12.8 1.0
OD1 B:ASP116 5.0 5.0 0.3
H B:ALA117 5.0 4.1 0.7
H B:ALA117 5.0 4.1 0.3

Manganese binding site 8 out of 10 in 8g50

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Manganese binding site 8 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 8 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn204

b:25.2
occ:0.43
 HZ2 B:LYS106 2.6 18.3 1.0
OD1 B:ASP79 2.7 19.1 1.0
HE2 B:LYS106 3.0 18.0 1.0
NZ B:LYS106 3.3 15.2 1.0
CG B:ASP79 3.3 10.1 1.0
HG12 B:VAL78 3.4 5.3 1.0
HZ3 B:LYS106 3.4 18.3 1.0
OD2 B:ASP79 3.4 21.3 1.0
CE B:LYS106 3.5 14.9 1.0
HB B:VAL78 3.6 5.0 1.0
O B:HOH361 3.7 4.8 1.0
HE3 B:LYS106 3.7 18.0 1.0
HZ1 B:LYS106 4.0 18.3 1.0
CG1 B:VAL78 4.1 4.3 1.0
HG11 B:VAL78 4.1 5.3 1.0
H B:ASP79 4.2 2.1 1.0
CB B:VAL78 4.3 4.1 1.0
N B:ASP79 4.4 1.7 1.0
HA B:ASP79 4.6 4.0 1.0
CB B:ASP79 4.6 3.8 1.0
CA B:ASP79 4.8 3.3 1.0
HD12 B:ILE82 4.9 3.3 1.0
HG13 B:VAL78 4.9 5.3 1.0
CD B:LYS106 5.0 8.8 1.0
C B:VAL78 5.0 4.2 1.0

Manganese binding site 9 out of 10 in 8g50

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Manganese binding site 9 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 9 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn205

b:54.4
occ:1.00
 OD2 B:ASP11 3.5 8.6 1.0
OE2 B:GLU118 4.4 18.5 1.0
CG B:ASP11 4.6 13.5 1.0

Manganese binding site 10 out of 10 in 8g50

Go back to Manganese Binding Sites List in 8g50
Manganese binding site 10 out of 10 in the E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 10 of E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn206

b:31.7
occ:0.66
 O B:HOH337 2.0 25.5 1.0
O B:HOH423 2.3 28.5 1.0
O B:HOH415 2.4 17.3 1.0
H B:ASP127 3.6 7.4 1.0
HB3 B:ASP127 4.0 11.4 1.0
O B:ASP127 4.0 17.4 1.0
HG3 B:GLU101 4.0 8.0 0.6
O B:HOH402 4.0 12.1 1.0
HB2 B:PRO126 4.3 6.6 1.0
N B:ASP127 4.3 6.1 1.0
HB3 B:PRO126 4.4 6.6 1.0
OE2 B:GLU101 4.4 6.8 0.6
HG2 B:GLU101 4.5 7.1 0.4
HA B:PRO126 4.7 5.0 1.0
O B:HOH409 4.7 10.3 1.0
CB B:PRO126 4.7 5.5 1.0
CB B:ASP127 4.7 9.5 1.0
CG B:GLU101 4.8 6.6 0.6
C B:ASP127 4.9 9.5 1.0
CA B:ASP127 4.9 11.4 1.0
HB2 B:ASP127 4.9 11.4 1.0
HG2 B:GLU101 5.0 8.0 0.6

Reference:

J.B.Greisman, K.M.Dalton, D.E.Brookner, M.A.Klureza, D.R.Hekstra. E. Coli Dhfr Complex with Nadp+ and Folate: Ef-X Excited State Model By Laue Diffraction (Electric Field Along B Axis; 8-Fold Extrapolation of Structure Factor Differences) To Be Published.
Page generated: Sun Oct 6 12:19:31 2024

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