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Arsenic in PDB 5ez3: Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad

Protein crystallography data

The structure of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad, PDB code: 5ez3 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.76 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 96.920, 141.250, 193.220, 90.00, 90.00, 90.00
R / Rfree (%) 14.5 / 17.9

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad (pdb code 5ez3). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 7 binding sites of Arsenic where determined in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad, PDB code: 5ez3:
Jump to Arsenic binding site number: 1; 2; 3; 4; 5; 6; 7;

Arsenic binding site 1 out of 7 in 5ez3

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Arsenic binding site 1 out of 7 in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As603

b:99.9
occ:0.73
 AS A:CAC603 0.0 99.9 0.7
O1 A:CAC603 1.7 99.1 0.7
O2 A:CAC603 1.7 98.1 0.7
C1 A:CAC603 2.0 99.7 0.7
C2 A:CAC603 2.0 94.0 0.7
O A:HOH996 3.9 44.1 1.0
O A:HOH769 4.1 39.3 1.0
CB A:ALA512 4.5 26.9 1.0
CA A:ALA512 4.7 32.9 1.0
O A:HOH849 4.7 27.5 1.0
CB A:PRO33 4.9 29.9 1.0

Arsenic binding site 2 out of 7 in 5ez3

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Arsenic binding site 2 out of 7 in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As603

b:99.6
occ:0.76
 AS B:CAC603 0.0 99.6 0.8
O2 B:CAC603 1.7 98.4 0.8
O1 B:CAC603 1.7 98.6 0.8
C2 B:CAC603 2.0 96.7 0.8
C1 B:CAC603 2.0 97.3 0.8
O B:HOH844 4.4 35.5 1.0
CB B:ALA512 4.5 27.1 1.0
O B:HOH853 4.6 37.4 1.0
CA B:ALA512 4.6 28.9 1.0

Arsenic binding site 3 out of 7 in 5ez3

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Arsenic binding site 3 out of 7 in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As604

b:99.0
occ:0.69
 AS B:CAC604 0.0 99.0 0.7
O2 B:CAC604 1.7 95.4 0.7
O1 B:CAC604 1.7 0.3 0.7
C2 B:CAC604 2.0 96.7 0.7
C1 B:CAC604 2.0 99.0 0.7
CB B:PHE181 4.0 59.9 1.0
CA B:PHE181 4.0 56.0 1.0
O B:GLN163 4.4 47.8 1.0
N B:PHE181 4.4 55.3 1.0
CD2 B:TRP164 4.7 51.7 1.0
CE2 B:TRP164 4.7 52.9 1.0
C B:ALA180 4.8 51.6 1.0
CE3 B:TRP164 4.8 53.8 1.0
CB B:ALA167 4.8 45.5 1.0
CZ2 B:TRP164 4.9 54.7 1.0
O B:ALA180 5.0 48.0 1.0
CZ3 B:TRP164 5.0 55.0 1.0
CG B:GLN163 5.0 62.0 1.0

Arsenic binding site 4 out of 7 in 5ez3

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Arsenic binding site 4 out of 7 in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
C:As603

b:87.7
occ:0.72
 AS C:CAC603 0.0 87.7 0.7
O2 C:CAC603 1.7 84.2 0.7
O1 C:CAC603 1.7 88.7 0.7
C1 C:CAC603 2.0 86.5 0.7
C2 C:CAC603 2.0 84.2 0.7
CB C:ALA512 4.5 22.2 1.0
O C:HOH835 4.5 37.5 1.0
O C:HOH955 4.6 31.9 1.0
CA C:ALA512 4.7 29.9 1.0

Arsenic binding site 5 out of 7 in 5ez3

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Arsenic binding site 5 out of 7 in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 5 of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
C:As604

b:90.0
occ:0.77
 AS C:CAC604 0.0 90.0 0.8
O1 C:CAC604 1.7 82.1 0.8
O2 C:CAC604 1.8 82.7 0.8
C2 C:CAC604 1.9 87.7 0.8
C1 C:CAC604 2.0 88.7 0.8
CB C:PHE181 3.9 42.1 1.0
CA C:PHE181 4.0 36.9 1.0
N C:PHE181 4.2 33.9 1.0
CE2 C:TRP164 4.6 30.2 1.0
CD2 C:TRP164 4.7 28.1 1.0
O C:HOH895 4.7 54.0 1.0
O C:GLN163 4.7 38.0 1.0
C C:ALA180 4.7 35.2 1.0
CZ2 C:TRP164 4.7 26.4 1.0
O C:HOH922 4.8 45.6 1.0
CE3 C:TRP164 4.9 26.9 1.0
CB C:ALA180 4.9 22.1 1.0
CH2 C:TRP164 4.9 27.6 1.0
NE1 C:TRP164 4.9 30.9 1.0

Arsenic binding site 6 out of 7 in 5ez3

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Arsenic binding site 6 out of 7 in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 6 of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
D:As603

b:0.4
occ:0.83
 AS D:CAC603 0.0 0.4 0.8
O2 D:CAC603 1.8 95.0 0.8
C1 D:CAC603 2.0 95.6 0.8
C2 D:CAC603 2.0 100.0 0.8
O D:HOH977 3.9 40.5 1.0
O D:HOH883 4.2 28.8 1.0
CB D:ALA512 4.5 20.8 1.0
O D:HOH959 4.6 30.7 1.0
CA D:ALA512 4.8 23.5 1.0
CB D:PRO33 4.9 19.1 1.0

Arsenic binding site 7 out of 7 in 5ez3

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Arsenic binding site 7 out of 7 in the Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 7 of Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
D:As604

b:93.8
occ:0.73
 AS D:CAC604 0.0 93.8 0.7
O1 D:CAC604 1.7 89.6 0.7
O2 D:CAC604 1.8 91.0 0.7
C2 D:CAC604 1.9 92.7 0.7
C1 D:CAC604 2.0 91.8 0.7
CB D:PHE181 4.1 39.1 1.0
O D:HOH785 4.1 57.9 1.0
CA D:PHE181 4.2 31.9 1.0
CE2 D:TRP164 4.5 30.9 1.0
N D:PHE181 4.5 34.5 1.0
O D:HOH960 4.6 41.0 1.0
CD2 D:TRP164 4.6 28.1 1.0
O D:GLN163 4.6 36.2 1.0
CZ2 D:TRP164 4.7 31.6 1.0
CE3 D:TRP164 4.8 28.9 1.0
NE1 D:TRP164 4.8 31.0 1.0
C D:ALA180 4.9 31.4 1.0
CH2 D:TRP164 4.9 27.7 1.0
CB D:ALA180 5.0 21.9 1.0
CZ3 D:TRP164 5.0 28.8 1.0
CG D:TRP164 5.0 32.4 1.0
O D:HOH966 5.0 32.8 1.0

Reference:

J.Abendroth, B.Sankaran, D.Lorimer, T.Edwards. Crystal Structure Acyl-Coa Dehydrogenase From Brucella Melitensis in Complex with Fad To Be Published.
Page generated: Wed Jul 10 12:48:35 2024

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