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Magnesium in PDB 3si7: The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant

Enzymatic activity of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant

All present enzymatic activity of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant:
3.6.3.49;

Protein crystallography data

The structure of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant, PDB code: 3si7 was solved by C.A.Brautigam, E.Caspa, P.J.Thomas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.90 / 2.25
Space group P 4 21 2
Cell size a, b, c (Å), α, β, γ (°) 170.546, 170.546, 109.370, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 22.7

Magnesium Binding Sites:

The binding sites of Magnesium atom in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant (pdb code 3si7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant, PDB code: 3si7:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 3si7

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Magnesium binding site 1 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg2

b:74.1
occ:1.00
 OG1 A:THR465 2.4 45.0 1.0
O2G A:ATP1 2.5 89.3 1.0
O A:HOH165 2.6 61.9 1.0
OE1 A:GLN413 2.7 68.5 1.0
OE1 A:GLN493 2.7 56.0 1.0
O2B A:ATP1 3.0 59.8 1.0
CD A:GLN413 3.4 84.1 1.0
PG A:ATP1 3.5 80.4 1.0
CG A:GLN413 3.6 85.3 1.0
CB A:THR465 3.7 39.1 1.0
O3B A:ATP1 3.8 58.0 1.0
O3G A:ATP1 3.8 80.2 1.0
CD A:GLN493 3.9 69.3 1.0
OD2 A:ASP572 4.0 32.2 1.0
PB A:ATP1 4.0 55.3 1.0
OD1 A:ASP572 4.2 35.0 1.0
O1A A:ATP1 4.2 66.8 1.0
CG A:ASP572 4.5 36.8 1.0
CG2 A:THR465 4.5 35.5 1.0
CB A:GLN413 4.5 92.0 1.0
NE2 A:GLN413 4.6 86.3 1.0
CA A:THR465 4.7 44.7 1.0
NE2 A:GLN493 4.7 73.7 1.0
N A:THR465 4.7 43.4 1.0
CB A:GLN493 4.8 38.6 1.0
O1G A:ATP1 4.9 77.4 1.0

Magnesium binding site 2 out of 8 in 3si7

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Magnesium binding site 2 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg3

b:61.3
occ:1.00
 O A:ALA596 2.5 41.0 1.0
O A:HOH166 2.5 61.0 1.0
O A:HOH167 2.6 58.4 1.0
O A:GLY451 2.6 43.3 1.0
O A:HOH123 2.7 47.5 1.0
C A:GLY451 3.5 41.8 1.0
C A:ALA596 3.7 41.0 1.0
OD1 A:ASN597 4.2 44.2 1.0
CA A:GLY451 4.3 42.8 1.0
N A:GLU452 4.3 43.1 1.0
NH1 A:ARG600 4.3 40.7 1.0
CA A:ASN597 4.3 41.4 1.0
CA A:GLU452 4.4 45.0 1.0
N A:ASN597 4.5 40.6 1.0
OD2 A:ASP614 4.6 49.4 1.0
CA A:ALA596 4.7 39.6 1.0
NH2 A:ARG600 4.8 45.1 1.0

Magnesium binding site 3 out of 8 in 3si7

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Magnesium binding site 3 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg2

b:62.6
occ:1.00
 O2G B:ATP1 2.4 70.6 1.0
OG1 B:THR465 2.4 45.4 1.0
O B:HOH126 2.5 49.8 1.0
OE1 B:GLN493 2.6 56.9 1.0
OE1 B:GLN413 2.7 0.2 1.0
O2B B:ATP1 2.8 55.9 1.0
CD B:GLN413 3.5 0.9 1.0
CB B:THR465 3.5 45.5 1.0
PG B:ATP1 3.6 64.5 1.0
CG B:GLN413 3.6 0.7 1.0
O3B B:ATP1 3.7 40.6 1.0
CD B:GLN493 3.7 60.5 1.0
PB B:ATP1 3.8 53.2 1.0
OD2 B:ASP572 4.0 35.4 1.0
OD1 B:ASP572 4.2 37.9 1.0
O3G B:ATP1 4.3 67.5 1.0
O1A B:ATP1 4.3 47.3 1.0
NE2 B:GLN493 4.3 53.6 1.0
CG2 B:THR465 4.4 43.1 1.0
CG B:ASP572 4.5 35.5 1.0
N B:THR465 4.5 45.4 1.0
CA B:THR465 4.6 44.1 1.0
CB B:GLN413 4.6 0.3 1.0
NE2 B:GLN413 4.8 0.0 1.0
O1G B:ATP1 4.8 64.3 1.0
CB B:GLN493 4.8 36.3 1.0
CG B:GLN493 4.9 48.9 1.0
O3A B:ATP1 4.9 66.9 1.0
O1B B:ATP1 5.0 58.2 1.0

Magnesium binding site 4 out of 8 in 3si7

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Magnesium binding site 4 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg3

b:74.0
occ:1.00
 O B:HOH125 2.5 51.1 1.0
O B:GLY451 2.5 44.7 1.0
O B:ALA596 2.6 38.6 1.0
C B:GLY451 3.5 38.6 1.0
O B:HOH127 3.7 46.6 1.0
C B:ALA596 3.7 38.8 1.0
O C:HOH127 3.8 44.5 1.0
OD1 B:ASN597 3.9 41.4 1.0
CA B:GLY451 4.1 37.2 1.0
CA B:ASN597 4.3 37.6 1.0
N B:GLU452 4.5 36.3 1.0
N B:ASN597 4.5 39.0 1.0
NH1 B:ARG600 4.5 33.6 1.0
CA B:GLU452 4.8 42.5 1.0
CA B:ALA596 4.8 34.6 1.0
CD C:LYS450 4.9 60.4 1.0
NZ C:LYS450 4.9 69.0 1.0
CG B:ASN597 4.9 34.0 1.0

Magnesium binding site 5 out of 8 in 3si7

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Magnesium binding site 5 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg2

b:68.5
occ:1.00
 O2G C:ATP1 2.4 71.7 1.0
OG1 C:THR465 2.4 42.2 1.0
O C:HOH174 2.4 53.2 1.0
OE1 C:GLN413 2.5 60.5 1.0
OE1 C:GLN493 2.7 48.1 1.0
O2B C:ATP1 2.7 51.2 1.0
CD C:GLN413 3.3 80.9 1.0
CB C:THR465 3.5 41.8 1.0
O3B C:ATP1 3.5 67.0 1.0
PG C:ATP1 3.5 73.5 1.0
CG C:GLN413 3.6 82.1 1.0
PB C:ATP1 3.7 49.6 1.0
CD C:GLN493 3.8 64.0 1.0
OD2 C:ASP572 4.1 36.5 1.0
OD1 C:ASP572 4.1 32.5 1.0
O1A C:ATP1 4.2 58.4 1.0
O3G C:ATP1 4.3 77.0 1.0
NE2 C:GLN493 4.4 71.6 1.0
N C:THR465 4.4 37.6 1.0
CG2 C:THR465 4.5 32.5 1.0
CG C:ASP572 4.5 36.0 1.0
CA C:THR465 4.5 37.7 1.0
NE2 C:GLN413 4.5 85.9 1.0
CB C:GLN413 4.6 86.6 1.0
O1G C:ATP1 4.7 69.1 1.0
O3A C:ATP1 4.8 69.7 1.0
O1B C:ATP1 4.8 50.8 1.0
NZ C:LYS464 4.8 48.0 1.0
CB C:GLN493 5.0 34.0 1.0
PA C:ATP1 5.0 66.9 1.0

Magnesium binding site 6 out of 8 in 3si7

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Magnesium binding site 6 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg3

b:54.6
occ:1.00
 O C:GLY451 2.4 37.5 1.0
O C:ALA596 2.4 35.5 1.0
O C:HOH115 2.6 45.2 1.0
O C:HOH134 2.8 40.4 1.0
C C:GLY451 3.4 39.3 1.0
C C:ALA596 3.6 38.3 1.0
CA C:GLY451 4.0 43.6 1.0
NH1 C:ARG600 4.1 35.4 1.0
N C:GLU452 4.4 31.9 1.0
O B:HOH165 4.4 48.7 1.0
CA C:ALA596 4.4 39.1 1.0
NH2 C:ARG600 4.5 31.0 1.0
N C:ASN597 4.5 32.9 1.0
CA C:ASN597 4.6 39.8 1.0
CA C:GLU452 4.6 39.3 1.0
OD1 C:ASN597 4.6 41.0 1.0
CZ C:ARG600 4.8 38.2 1.0
OD2 C:ASP614 4.9 40.2 1.0
CB C:ALA596 4.9 46.0 1.0

Magnesium binding site 7 out of 8 in 3si7

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Magnesium binding site 7 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg2

b:62.7
occ:1.00
 O2G D:ATP1 2.3 65.9 1.0
OG1 D:THR465 2.4 45.2 1.0
O D:HOH127 2.5 49.8 1.0
O D:HOH168 2.5 49.9 1.0
O2B D:ATP1 2.7 60.3 1.0
OE1 D:GLN493 2.7 67.8 1.0
CB D:THR465 3.4 45.1 1.0
O3B D:ATP1 3.4 84.6 1.0
PG D:ATP1 3.5 75.4 1.0
PB D:ATP1 3.6 54.8 1.0
CD D:GLN493 3.7 71.7 1.0
NE2 D:GLN493 4.2 77.9 1.0
OD2 D:ASP572 4.2 37.2 1.0
O1A D:ATP1 4.2 70.7 1.0
O3G D:ATP1 4.3 75.3 1.0
OD1 D:ASP572 4.3 33.4 1.0
CG2 D:THR465 4.3 47.2 1.0
N D:THR465 4.4 43.9 1.0
CA D:THR465 4.4 43.7 1.0
O1G D:ATP1 4.6 74.4 1.0
O1B D:ATP1 4.6 55.2 1.0
CG D:ASP572 4.7 38.4 1.0
O3A D:ATP1 4.8 0.1 1.0
PA D:ATP1 4.9 73.7 1.0
CG D:GLN493 5.0 63.3 1.0

Magnesium binding site 8 out of 8 in 3si7

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Magnesium binding site 8 out of 8 in the The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of The Crystal Structure of the NBD1 Domain of the Mouse Cftr Protein, DELTAF508 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg3

b:51.4
occ:1.00
 O D:ALA596 2.4 38.7 1.0
O D:GLY451 2.5 45.2 1.0
O D:HOH126 2.6 46.6 1.0
O D:HOH125 2.7 44.0 1.0
O D:HOH135 2.7 56.9 1.0
O D:HOH161 3.3 55.8 1.0
C D:GLY451 3.5 44.8 1.0
C D:ALA596 3.6 43.3 1.0
O D:HOH152 4.0 52.0 1.0
CA D:GLY451 4.2 42.0 1.0
CA D:ASN597 4.3 32.0 1.0
NH1 D:ARG600 4.3 41.2 1.0
OD1 D:ASN597 4.3 42.6 1.0
N D:ASN597 4.4 37.0 1.0
N D:GLU452 4.5 46.4 1.0
CA D:ALA596 4.6 40.7 1.0
CA D:GLU452 4.7 38.8 1.0
OD2 D:ASP614 4.8 52.6 1.0
CB D:ALA596 5.0 35.7 1.0
NH2 D:ARG600 5.0 46.7 1.0

Reference:

J.L.Mendoza, A.Schmidt, Q.Li, E.Nuvaga, T.Barrett, R.J.Bridges, A.P.Feranchak, C.A.Brautigam, P.J.Thomas. Requirements For Efficient Correction of DELTAF508 Cftr Revealed By Analyses of Evolved Sequences Cell(Cambridge,Mass.) V. 148 164 2012.
ISSN: ISSN 0092-8674
PubMed: 22265409
DOI: 10.1016/J.CELL.2011.11.023
Page generated: Thu Aug 15 11:00:19 2024

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