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Chlorine in PDB 6bup: Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid

Enzymatic activity of Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid

All present enzymatic activity of Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid:
3.5.2.15;

Protein crystallography data

The structure of Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid, PDB code: 6bup was solved by K.Shi, H.Aihara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 99.28 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 81.070, 89.420, 198.550, 90.00, 90.00, 90.00
R / Rfree (%) 14.8 / 18.1

Other elements in 6bup:

The structure of Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid also contains other interesting chemical elements:

Calcium (Ca) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid (pdb code 6bup). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid, PDB code: 6bup:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6bup

Go back to Chlorine Binding Sites List in 6bup
Chlorine binding site 1 out of 3 in the Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:53.7
occ:1.00
HA D:SER326 3.4 25.7 1.0
HB2 D:ALA329 3.4 29.8 1.0
HB3 D:ALA329 3.4 29.8 1.0
HB2 B:ALA329 3.5 26.0 1.0
O D:HOH508 3.6 27.0 1.0
HA B:SER326 3.6 34.1 1.0
HB3 B:ALA329 3.6 26.0 1.0
O B:HOH580 3.6 32.3 1.0
CB D:ALA329 3.7 24.8 1.0
HG D:SER326 3.8 38.7 1.0
HB1 D:ALA329 3.8 29.8 1.0
CB B:ALA329 3.9 21.7 1.0
HB1 B:ALA329 3.9 26.0 1.0
HG B:SER326 3.9 40.0 1.0
HB3 D:GLU87 4.0 26.4 1.0
HG21 D:ILE321 4.1 35.6 1.0
HB3 B:GLU87 4.1 25.9 1.0
HD13 D:ILE321 4.2 47.9 1.0
HG21 B:ILE321 4.3 38.5 1.0
HD13 B:ILE321 4.3 42.5 1.0
CA D:SER326 4.3 21.4 1.0
H D:GLY88 4.5 33.6 1.0
CA B:SER326 4.5 28.4 1.0
OG D:SER326 4.5 32.2 1.0
H B:GLY88 4.6 25.2 1.0
OG B:SER326 4.7 33.3 1.0
O D:ARG325 4.7 25.2 1.0
HB3 D:SER326 4.7 31.2 1.0
HG2 D:GLU87 4.7 31.0 1.0
CB D:SER326 4.8 26.0 1.0
O B:ARG325 4.9 21.7 1.0
HG2 B:GLU87 4.9 27.7 1.0
CB D:GLU87 4.9 21.9 1.0
N D:SER326 4.9 21.9 1.0
HB3 B:SER326 4.9 36.0 1.0
CG2 D:ILE321 5.0 29.6 1.0
CB B:SER326 5.0 30.0 1.0

Chlorine binding site 2 out of 3 in 6bup

Go back to Chlorine Binding Sites List in 6bup
Chlorine binding site 2 out of 3 in the Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl404

b:55.7
occ:0.81
H D:VAL6 2.6 53.0 1.0
O D:HOH507 2.9 50.0 1.0
HD11 D:LEU254 3.0 69.7 1.0
O D:HOH627 3.1 58.6 1.0
O D:VAL6 3.1 46.4 1.0
HB3 D:GLU5 3.2 61.3 1.0
N D:VAL6 3.4 44.3 1.0
HA D:GLU5 3.4 58.3 1.0
HD21 D:LEU254 3.6 62.3 1.0
HG2 D:GLU5 3.6 68.2 1.0
CB D:GLU5 3.9 51.1 1.0
C D:VAL6 4.0 45.1 1.0
CD1 D:LEU254 4.0 58.0 1.0
CA D:GLU5 4.0 48.8 1.0
C D:GLU5 4.2 45.8 1.0
CG D:GLU5 4.2 56.8 1.0
CA D:VAL6 4.3 41.6 1.0
CZ D:PHE7 4.3 49.0 1.0
HD13 D:LEU254 4.4 69.7 1.0
HD12 D:LEU254 4.4 69.7 1.0
CE2 D:PHE7 4.4 50.2 1.0
CD2 D:LEU254 4.5 51.9 1.0
HZ D:PHE7 4.5 58.8 1.0
HG D:LEU254 4.5 69.4 1.0
HB D:VAL6 4.5 60.0 1.0
CE1 D:PHE7 4.6 48.2 1.0
CG D:LEU254 4.6 57.8 1.0
HE2 D:PHE7 4.7 60.3 1.0
HB2 D:GLU5 4.8 61.3 1.0
CD2 D:PHE7 4.8 44.0 1.0
HE1 D:PHE7 4.8 57.9 1.0
CD D:GLU5 4.9 73.5 1.0
HD22 D:LEU254 4.9 62.3 1.0
CD1 D:PHE7 4.9 46.2 1.0
CB D:VAL6 5.0 50.0 1.0
CG D:PHE7 5.0 42.4 1.0
HA D:PHE7 5.0 53.9 1.0
OE2 D:GLU5 5.0 83.1 1.0
O D:HOH567 5.0 49.6 1.0

Chlorine binding site 3 out of 3 in 6bup

Go back to Chlorine Binding Sites List in 6bup
Chlorine binding site 3 out of 3 in the Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica Complexed with Cyanuric Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl405

b:52.7
occ:0.81
O D:HOH584 2.9 43.8 1.0
OE1 D:GLU301 3.0 41.1 1.0
HA D:GLU351 3.2 55.2 1.0
OE2 D:GLU301 3.4 40.2 1.0
HG3 D:GLU351 3.5 89.5 1.0
CD D:GLU301 3.5 44.2 1.0
CZ3 D:TRP221 3.7 60.0 1.0
HA D:ASP356 3.7 35.4 1.0
CH2 D:TRP221 3.7 62.2 1.0
CE3 D:TRP221 3.8 56.3 1.0
CZ2 D:TRP221 3.8 65.8 1.0
CD2 D:TRP221 3.9 62.3 1.0
CE2 D:TRP221 3.9 68.1 1.0
HZ3 D:TRP221 4.0 72.0 1.0
HH2 D:TRP221 4.1 74.7 1.0
CA D:GLU351 4.2 45.9 1.0
HE3 D:TRP221 4.2 67.5 1.0
H D:HIS352 4.2 50.0 1.0
HZ2 D:TRP221 4.3 79.0 1.0
O D:ALA350 4.4 39.2 1.0
CG D:GLU351 4.4 74.6 1.0
OD1 D:ASP356 4.4 34.0 1.0
HB2 D:ASP356 4.4 36.1 1.0
CA D:CA402 4.4 37.1 0.7
H D:GLY357 4.5 33.7 1.0
CA D:ASP356 4.6 29.5 1.0
N D:GLU351 4.6 41.5 1.0
C D:ALA350 4.7 42.8 1.0
NE1 D:TRP221 4.7 70.7 1.0
CG D:TRP221 4.7 61.5 1.0
CG D:ASP356 4.7 34.5 1.0
CB D:GLU351 4.8 58.6 1.0
CB D:ASP356 4.8 30.1 1.0
N D:HIS352 4.9 41.6 1.0
CG D:GLU301 5.0 49.0 1.0
HB3 D:GLU351 5.0 70.4 1.0
HG2 D:GLU351 5.0 89.5 1.0

Reference:

K.Shi, S.Cho, B.Asim, J.L.Seffernick, L.P.Wackett, H.Aihara. Crystal Structures of Cyanuric Acid Hydrolase From Moorella Thermoacetica To Be Published.
Page generated: Sat Jul 12 12:06:22 2025

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