Chlorine in PDB 9c1d: Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso

The structure of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso, PDB code: 9c1d was solved by S.Tang, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.14 / 2.05
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.183, 106.183, 259.679, 90, 90, 90
R / Rfree (%)	19.1 / 22.1

The structure of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso (pdb code 9c1d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso, PDB code: 9c1d:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1129 b:74.4 occ:1.00 N A:ARG1047 3.3 47.7 1.0 CA A:SER1046 3.8 37.8 1.0 CB A:SER1046 3.9 46.8 1.0 CB A:ARG1047 4.0 55.0 1.0 C A:SER1046 4.0 41.6 1.0 CA A:ARG1047 4.2 50.1 1.0 O2 A:EDO1120 4.9 61.0 1.0

Chlorine binding site 2 out of 6 in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1130 b:65.0 occ:1.00 N A:ASN669 3.2 46.2 1.0 CB A:ARG668 3.7 36.3 1.0 CA A:ARG668 3.8 41.1 1.0 CB A:ASN669 3.9 53.9 1.0 C A:ARG668 4.0 46.8 1.0 CA A:ASN669 4.1 48.5 1.0 CG A:ARG668 4.1 43.9 1.0 OD1 A:ASN669 4.3 72.4 1.0 CG A:ASN669 4.6 67.0 1.0 O A:ASN669 4.6 46.6 1.0 CD A:ARG668 4.7 47.5 1.0 C A:ASN669 4.9 37.5 1.0

Chlorine binding site 3 out of 6 in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1131 b:88.9 occ:1.00 NH2 A:ARG1042 3.4 49.0 1.0 NH1 A:ARG1042 3.9 46.6 1.0 NH2 A:ARG667 4.0 59.0 1.0 CZ A:ARG1042 4.2 54.2 1.0 CZ A:ARG667 4.8 57.2 1.0

Chlorine binding site 4 out of 6 in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1122 b:74.3 occ:1.00 N B:ARG724 3.2 47.0 1.0 C1 B:DMS1110 3.3 61.9 1.0 CA B:HIS723 3.6 38.6 1.0 CB B:HIS723 3.7 44.1 1.0 C B:HIS723 3.9 41.3 1.0 CB B:ARG724 4.0 50.4 1.0 CA B:ARG724 4.2 45.1 1.0 S B:DMS1110 4.5 68.4 1.0 O B:DMS1110 4.5 49.9 1.0 OD1 B:ASP766 4.8 72.5 1.0 N B:HIS723 4.9 34.9 1.0

Chlorine binding site 5 out of 6 in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1123 b:78.5 occ:1.00 O B:HOH1411 3.5 47.2 1.0 O B:HOH1222 3.7 42.8 1.0 NH1 B:ARG964 3.8 39.3 1.0 O B:HOH1284 4.2 49.7 1.0 NH2 B:ARG964 4.2 50.8 1.0 CZ B:ARG964 4.5 44.1 1.0 ND1 B:HIS965 4.7 46.2 1.0 OE1 B:GLU866 4.9 49.4 1.0

Chlorine binding site 6 out of 6 in the Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1124 b:75.7 occ:1.00 CE1 B:PHE632 4.2 43.1 1.0 CD1 B:PHE632 4.2 39.1 1.0 CZ B:PHE632 4.2 39.0 1.0 CG B:PHE632 4.3 35.1 1.0 CE2 B:PHE632 4.3 38.7 1.0 CD2 B:PHE632 4.3 43.0 1.0 CB B:PHE632 5.0 31.9 1.0

S.Tang, J.C.Sacchettini. Mycobaterium Tuberculosis PKS13 Acyltransferase Incubated with Dmso To Be Published.