Arsenic in PDB 8u2s: Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)

The structure of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form), PDB code: 8u2s was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural 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)	91.08 / 2.52
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.206, 61.815, 134.81, 90, 92.98, 90
R / Rfree (%)	18.6 / 21.9

The structure of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) also contains other interesting chemical elements:

Chlorine

(Cl)

14 atoms

The binding sites of Arsenic atom in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) (pdb code 8u2s). 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 of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form), PDB code: 8u2s:
Jump to Arsenic binding site number: 1; 2; 3; 4; 5; 6; 7;

Arsenic binding site 1 out of 7 in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:As801 b:96.4 occ:1.00 AS A:CAC801 0.0 96.4 1.0 O1 A:CAC801 1.7 70.4 1.0 O2 A:CAC801 1.7 86.6 1.0 C2 A:CAC801 2.0 59.3 1.0 C1 A:CAC801 2.0 84.1 1.0 ND1 A:HIS348 3.9 58.2 1.0 N A:MET349 4.0 47.1 1.0 CB A:HIS348 4.3 44.9 1.0 CG A:MET349 4.4 63.6 1.0 CE1 A:HIS55 4.4 57.2 1.0 CA A:HIS348 4.4 49.7 1.0 CG A:HIS348 4.5 54.6 1.0 CB A:MET349 4.6 57.0 1.0 O3 A:GOL804 4.7 79.3 1.0 C A:HIS348 4.8 48.1 1.0 CE1 A:HIS348 4.9 60.7 1.0 CA A:MET349 5.0 54.3 1.0

Arsenic binding site 2 out of 7 in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:As802 b:125.5 occ:1.00 AS A:CAC802 0.0 125.5 1.0 O2 A:CAC802 1.7 71.9 1.0 O1 A:CAC802 1.7 91.9 1.0 C1 A:CAC802 2.0 87.3 1.0 C2 A:CAC802 2.0 68.1 1.0 ND1 A:HIS73 4.2 60.5 1.0 N A:ALA76 4.2 45.3 1.0 CA A:HIS73 4.2 55.7 1.0 CB A:ASP75 4.3 59.0 1.0 CB A:HIS73 4.4 58.1 1.0 CB A:ALA76 4.4 47.5 1.0 C A:HIS73 4.6 52.4 1.0 OD2 A:ASP75 4.6 85.5 1.0 N A:ASP75 4.6 52.5 1.0 CG A:HIS73 4.8 65.5 1.0 CA A:ASP75 4.9 56.2 1.0 CG A:ASP75 4.9 63.1 1.0 O A:HIS73 4.9 51.6 1.0 CA A:ALA76 5.0 55.6 1.0 N A:ASN74 5.0 48.4 1.0

Arsenic binding site 3 out of 7 in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:As803 b:116.7 occ:1.00 AS A:CAC803 0.0 116.7 1.0 O2 A:CAC803 1.7 72.6 1.0 O1 A:CAC803 1.7 56.8 1.0 C1 A:CAC803 2.0 73.3 1.0 C2 A:CAC803 2.0 81.0 1.0 NE2 A:HIS577 3.8 81.7 1.0 N A:ASP358 4.1 44.1 1.0 NE1 A:TRP361 4.2 50.0 1.0 CD1 A:TRP361 4.3 49.5 1.0 CB A:ASP358 4.3 46.3 1.0 O A:THR356 4.6 49.3 1.0 CA A:ALA357 4.6 43.1 1.0 CD2 A:HIS577 4.7 76.8 1.0 C A:ALA357 4.8 42.5 1.0 CE1 A:HIS577 4.8 70.8 1.0 CA A:ASP358 4.8 49.3 1.0

Arsenic binding site 4 out of 7 in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:As801 b:102.8 occ:1.00 AS B:CAC801 0.0 102.8 1.0 O1 B:CAC801 1.7 64.7 1.0 O2 B:CAC801 1.7 99.5 1.0 C2 B:CAC801 2.0 73.3 1.0 C1 B:CAC801 2.0 89.3 1.0 ND1 B:HIS348 4.0 55.4 1.0 N B:MET349 4.1 44.8 1.0 CG B:MET349 4.3 58.8 1.0 CE1 B:HIS55 4.4 65.7 1.0 CB B:HIS348 4.5 47.9 1.0 CA B:HIS348 4.5 48.3 1.0 CB B:MET349 4.6 49.2 1.0 CG B:HIS348 4.7 53.6 1.0 C B:HIS348 4.9 51.4 1.0 CE1 B:HIS348 5.0 57.5 1.0

Arsenic binding site 5 out of 7 in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 5 of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:As802 b:117.3 occ:1.00 AS B:CAC802 0.0 117.3 1.0 O2 B:CAC802 1.7 75.8 1.0 O1 B:CAC802 1.7 61.1 1.0 C1 B:CAC802 2.0 60.4 1.0 C2 B:CAC802 2.0 73.4 1.0 NE2 B:HIS577 3.3 89.0 1.0 CE1 B:HIS577 3.6 97.1 1.0 N B:ASP358 4.1 50.4 1.0 NE1 B:TRP361 4.2 62.5 1.0 CD1 B:TRP361 4.2 61.4 1.0 CB B:ASP358 4.3 52.9 1.0 O B:THR356 4.6 41.9 1.0 CA B:ALA357 4.6 44.3 1.0 CD2 B:HIS577 4.6 82.6 1.0 C B:ALA357 4.8 52.3 1.0 CA B:ASP358 4.8 51.0 1.0 ND1 B:HIS577 5.0 90.2 1.0

Arsenic binding site 6 out of 7 in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 6 of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:As803 b:118.2 occ:1.00 AS B:CAC803 0.0 118.2 1.0 O2 B:CAC803 1.7 81.2 1.0 O1 B:CAC803 1.7 115.1 1.0 C2 B:CAC803 2.0 74.3 1.0 C1 B:CAC803 2.0 95.2 1.0 NZ B:LYS135 3.4 58.6 1.0 NZ A:LYS135 3.5 59.3 1.0 CD A:LYS135 4.5 48.2 1.0 CE B:LYS135 4.5 49.6 1.0 CG A:LYS135 4.5 56.7 1.0 CD B:LYS135 4.6 58.9 1.0 CE A:LYS135 4.6 61.8 1.0 CG B:LYS135 4.8 50.4 1.0 C A:GLY156 4.9 49.1 1.0 CA A:GLY156 4.9 47.9 1.0 OD1 A:ASP136 5.0 59.2 1.0

Arsenic binding site 7 out of 7 in the Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 7 of Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:As804 b:149.0 occ:1.00 AS B:CAC804 0.0 149.0 1.0 O1 B:CAC804 1.7 151.7 1.0 O2 B:CAC804 1.7 98.0 1.0 C2 B:CAC804 2.0 90.1 1.0 C1 B:CAC804 2.0 82.7 1.0 NE2 B:HIS73 4.1 76.3 1.0 CE1 B:HIS73 4.5 83.4 1.0 CB B:GLU72 4.8 57.0 1.0

L.Liu, S.Lovell, K.P.Battaile. Crystal Structure of Acetyl-Coenzyme A Synthetase From Leishmania Infantum (Ethyl Amp Bound, P21 Form) To Be Published.