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Copper in PDB 1of0: Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts

Protein crystallography data

The structure of Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts, PDB code: 1of0 was solved by F.J.Enguita, D.Marcal, R.Grenha, L.O.Martins, A.O.Henriques, M.A.Carrondo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 100.00 / 2.45
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 102.278, 102.278, 136.247, 90.00, 90.00, 120.00
R / Rfree (%) 19.7 / 25.2

Copper Binding Sites:

The binding sites of Copper atom in the Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts (pdb code 1of0). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 4 binding sites of Copper where determined in the Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts, PDB code: 1of0:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in 1of0

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Copper binding site 1 out of 4 in the Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cu1511

b:41.2
occ:1.00
ND1 A:HIS419 2.1 43.0 1.0
ND1 A:HIS497 2.1 53.2 1.0
SG A:CYS492 2.2 42.3 1.0
CE1 A:HIS419 2.7 38.0 1.0
CE1 A:HIS497 3.0 29.2 1.0
CG A:HIS497 3.2 29.1 1.0
SD A:MET502 3.3 36.6 1.0
CG A:HIS419 3.3 42.5 1.0
CB A:CYS492 3.3 37.4 1.0
CB A:HIS497 3.5 30.1 1.0
CB A:HIS419 3.9 37.0 1.0
CD1 A:ILE494 3.9 25.4 1.0
NE2 A:HIS419 4.0 42.0 1.0
CB A:ILE494 4.1 22.6 1.0
NE2 A:HIS497 4.2 40.1 1.0
CD2 A:HIS419 4.3 42.1 1.0
CD2 A:HIS497 4.3 27.3 1.0
CG1 A:ILE494 4.3 20.2 1.0
CE A:MET502 4.3 38.6 1.0
CA A:HIS419 4.4 33.9 1.0
CD1 A:LEU386 4.5 59.5 1.0
CG A:MET502 4.7 39.8 1.0
CA A:CYS492 4.7 38.0 1.0
CD A:PRO420 4.7 26.3 1.0
CG2 A:ILE494 4.8 24.7 1.0
N A:ILE494 5.0 22.0 1.0

Copper binding site 2 out of 4 in 1of0

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Copper binding site 2 out of 4 in the Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cu1512

b:45.2
occ:1.00
ND1 A:HIS107 2.1 34.3 1.0
NE2 A:HIS493 2.2 35.0 1.0
NE2 A:HIS153 2.3 33.1 1.0
O1 A:OXY1515 3.0 28.1 1.0
CE1 A:HIS107 3.1 40.4 1.0
CG A:HIS107 3.1 20.2 1.0
CE1 A:HIS493 3.1 32.1 1.0
CE1 A:HIS153 3.2 15.7 1.0
CD2 A:HIS153 3.3 27.1 1.0
CD2 A:HIS493 3.3 28.0 1.0
CB A:HIS107 3.4 12.4 1.0
CZ2 A:TRP151 3.9 15.8 1.0
CD2 A:HIS105 4.0 25.3 1.0
CU4 A:C1O1514 4.1 74.7 1.0
NE2 A:HIS107 4.2 31.4 1.0
CD2 A:HIS107 4.2 32.0 1.0
CE2 A:TRP151 4.2 20.3 1.0
O2 A:OXY1515 4.3 25.0 1.0
ND1 A:HIS493 4.3 36.2 1.0
NE1 A:TRP151 4.3 30.5 1.0
ND1 A:HIS153 4.3 27.8 1.0
CG A:HIS493 4.4 45.9 1.0
CG A:HIS153 4.4 26.0 1.0
NE2 A:HIS105 4.5 31.8 1.0
CU A:CU11513 4.5 25.2 0.5
CA A:HIS107 4.5 16.3 1.0
CB A:ALA297 4.5 22.3 1.0
CD2 A:HIS422 4.6 23.4 1.0
NE2 A:HIS422 4.7 60.0 1.0
CH2 A:TRP151 4.7 25.2 1.0

Copper binding site 3 out of 4 in 1of0

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Copper binding site 3 out of 4 in the Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cu1513

b:25.2
occ:0.50
NE2 A:HIS424 2.0 35.3 1.0
NE2 A:HIS491 2.1 31.1 1.0
NE2 A:HIS155 2.5 28.6 1.0
CE1 A:HIS424 2.8 28.1 1.0
CE1 A:HIS491 3.1 25.1 1.0
CD2 A:HIS491 3.1 50.8 1.0
CD2 A:HIS155 3.1 35.0 1.0
CD2 A:HIS424 3.2 28.1 1.0
O1 A:OXY1515 3.4 28.1 1.0
CD2 A:HIS422 3.5 23.4 1.0
CE1 A:HIS155 3.7 55.7 1.0
O2 A:OXY1515 3.7 25.0 1.0
CD2 A:HIS105 3.8 25.3 1.0
CU4 A:C1O1514 3.8 74.7 1.0
NE2 A:HIS105 3.9 31.8 1.0
NE2 A:HIS422 3.9 60.0 1.0
ND1 A:HIS424 4.0 22.4 1.0
ND1 A:HIS491 4.2 43.7 1.0
CG A:HIS491 4.2 31.3 1.0
CG A:HIS424 4.2 39.2 1.0
CG2 A:VAL489 4.3 29.6 1.0
CG A:HIS155 4.4 31.6 1.0
CU A:CU11512 4.5 45.2 1.0
ND1 A:HIS155 4.6 48.3 1.0
NE2 A:HIS493 4.7 35.0 1.0
O A:HOH2075 4.7 33.3 1.0
CG A:HIS105 4.7 19.9 1.0
CD2 A:HIS493 4.8 28.0 1.0
CG A:HIS422 4.8 44.8 1.0
CE1 A:HIS105 4.8 23.9 1.0
OE1 A:GLU498 4.9 48.3 1.0
OE2 A:GLU498 4.9 40.8 1.0

Copper binding site 4 out of 4 in 1of0

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Copper binding site 4 out of 4 in the Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of Crystal Structure of Bacillus Subtilis Cota After 1H Soaking with Abts within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cu1514

b:74.7
occ:1.00
CU4 A:C1O1514 0.0 74.7 1.0
NE2 A:HIS422 2.0 60.0 1.0
NE2 A:HIS105 2.1 31.8 1.0
O3 A:C1O1514 2.8 30.0 1.0
CE1 A:HIS422 2.8 24.9 1.0
CE1 A:HIS105 3.0 23.9 1.0
CD2 A:HIS422 3.0 23.4 1.0
CD2 A:HIS105 3.1 25.3 1.0
NE2 A:HIS424 3.3 35.3 1.0
CD2 A:HIS424 3.4 28.1 1.0
CG A:HIS107 3.4 20.2 1.0
CA A:HIS107 3.5 16.3 1.0
ND1 A:HIS107 3.6 34.3 1.0
CD2 A:HIS107 3.7 32.0 1.0
CE1 A:HIS424 3.7 28.1 1.0
CB A:HIS107 3.8 12.4 1.0
CU A:CU11513 3.8 25.2 0.5
CG A:HIS424 3.8 39.2 1.0
ND1 A:HIS422 3.9 41.8 1.0
CE1 A:HIS107 3.9 40.4 1.0
N A:GLY108 4.0 33.1 1.0
NE2 A:HIS107 4.0 31.4 1.0
ND1 A:HIS424 4.0 22.4 1.0
CG A:HIS422 4.1 44.8 1.0
CU A:CU11512 4.1 45.2 1.0
ND1 A:HIS105 4.2 35.1 1.0
CG A:HIS105 4.2 19.9 1.0
C A:HIS107 4.3 24.4 1.0
N A:HIS107 4.5 25.2 1.0
CA A:HIS424 4.6 16.6 1.0
O A:HOH2235 4.7 27.8 1.0
CB A:HIS424 4.7 31.4 1.0
O A:HOH2213 4.8 26.1 1.0
O A:LEU106 4.9 22.0 1.0

Reference:

F.J.Enguita, D.Marcal, R.Grenha, L.O.Martins, A.O.Henriques, M.A.Carrondo. Structural Characterization of A Bacterial Laccase Reaction Cycle To Be Published.
Page generated: Thu Sep 3 16:13:09 2020
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