Chlorine in PDB 5bp2: Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1

The structure of Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1, PDB code: 5bp2 was solved by D.A.Herbst, P.R.Jakob, F.Zaehringer, T.Maier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.60 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.650, 162.400, 66.620, 90.00, 91.38, 90.00
R / Rfree (%)	18.3 / 20.3

The structure of Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1 (pdb code 5bp2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1, PDB code: 5bp2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1215 b:68.9 occ:1.00 H A:HIS901 1.9 52.1 1.0 O A:GLY905 2.7 51.7 1.0 HA A:VAL900 2.7 56.0 1.0 N A:HIS901 2.9 50.2 1.0 H21 A:EDO1211 2.9 1.0 1.0 O A:HOH1430 2.9 55.4 1.0 O A:HOH1339 3.0 63.2 1.0 HB3 A:HIS901 3.2 48.3 1.0 HB A:VAL900 3.2 62.6 1.0 HD1 A:TRP919 3.3 54.0 1.0 HB2 A:LEU904 3.4 50.5 1.0 HB2 A:HIS901 3.4 48.1 1.0 HE1 A:TRP919 3.5 53.1 1.0 CA A:VAL900 3.5 57.9 1.0 HB2 A:HIS907 3.6 51.1 1.0 CB A:HIS901 3.7 47.4 1.0 C A:VAL900 3.7 56.5 1.0 HG12 A:VAL900 3.7 63.6 1.0 H12 A:EDO1211 3.7 0.5 1.0 CA A:HIS901 3.8 47.2 1.0 CB A:VAL900 3.8 62.6 1.0 C2 A:EDO1211 3.8 0.8 1.0 C A:GLY905 3.9 53.9 1.0 H A:GLY905 3.9 51.2 1.0 CD1 A:TRP919 4.0 53.2 1.0 NE1 A:TRP919 4.0 53.3 1.0 N A:GLY905 4.1 50.4 1.0 H22 A:EDO1211 4.2 0.6 1.0 C1 A:EDO1211 4.2 0.7 1.0 CB A:LEU904 4.3 50.2 1.0 CG1 A:VAL900 4.3 63.6 1.0 O A:HOH1490 4.4 71.2 1.0 HB3 A:LEU904 4.4 50.0 1.0 HD12 A:LEU904 4.4 53.9 1.0 O A:HIS901 4.4 53.2 1.0 CA A:GLY905 4.4 50.5 1.0 HB3 A:HIS907 4.5 51.6 1.0 O A:HOH1423 4.5 58.4 1.0 HA2 A:GLY905 4.6 50.2 1.0 CB A:HIS907 4.6 51.7 1.0 H11 A:EDO1211 4.6 0.7 1.0 HA A:HIS901 4.6 45.4 1.0 O A:SER899 4.6 68.1 1.0 C A:LEU904 4.6 53.4 1.0 C A:HIS901 4.7 51.8 1.0 HA A:SER906 4.8 50.5 1.0 N A:VAL900 4.8 60.1 1.0 O2 A:EDO1211 4.8 0.1 1.0 O A:VAL900 4.9 57.4 1.0 O A:HOH1450 4.9 55.8 1.0 HO2 A:EDO1211 4.9 1.0 1.0 N A:SER906 5.0 51.0 1.0 HD13 A:LEU904 5.0 55.7 1.0 HG11 A:VAL900 5.0 64.7 1.0

Chlorine binding site 2 out of 3 in the Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1211 b:99.0 occ:1.00 HH11 C:ARG1015 3.0 83.0 1.0 ND1 C:HIS966 3.0 59.7 1.0 HB3 C:HIS966 3.4 52.2 1.0 HG11 C:VAL1013 3.4 59.3 1.0 HB2 C:HIS966 3.4 52.4 1.0 HB C:VAL1013 3.6 55.6 1.0 HD3 C:ARG1015 3.6 66.7 1.0 CB C:HIS966 3.7 51.6 1.0 CG C:HIS966 3.8 56.3 1.0 NH1 C:ARG1015 3.9 84.3 1.0 HG21 C:VAL1013 3.9 58.9 1.0 HG12 C:VAL1013 4.0 56.8 1.0 CG1 C:VAL1013 4.0 58.1 1.0 CE1 C:HIS966 4.1 59.7 1.0 HH12 C:ARG1015 4.1 85.6 1.0 HG3 C:ARG1015 4.2 68.0 1.0 OD2 C:ASP967 4.2 71.7 1.0 HO2 C:EDO1201 4.3 91.7 1.0 CB C:VAL1013 4.3 57.3 1.0 HE1 C:HIS966 4.3 60.5 1.0 HG2 C:ARG1015 4.5 66.1 1.0 CD C:ARG1015 4.6 66.5 1.0 CG2 C:VAL1013 4.6 57.8 1.0 CG C:ARG1015 4.7 67.6 1.0 O2 C:EDO1201 4.7 92.0 1.0 H22 C:EDO1201 4.9 90.5 1.0

Chlorine binding site 3 out of 3 in the Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dehydratase Domain (Dh) of A Mycocerosic Acid Synthase-Like (Mas-Like) Pks, Crystal Form 1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1213 b:98.3 occ:1.00 HH11 D:ARG1015 2.4 65.1 1.0 ND1 D:HIS966 3.0 55.0 1.0 HD3 D:ARG1015 3.1 56.4 1.0 NH1 D:ARG1015 3.3 66.7 1.0 HG11 D:VAL1013 3.4 56.1 1.0 H32 D:GOL1211 3.5 87.9 1.0 HH12 D:ARG1015 3.6 68.0 1.0 HB2 D:HIS966 3.7 49.3 1.0 HB D:VAL1013 3.8 52.8 1.0 HG12 D:VAL1013 3.8 55.6 1.0 HG3 D:ARG1015 3.8 56.9 1.0 CE1 D:HIS966 3.9 55.3 1.0 CG D:HIS966 4.0 52.2 1.0 HE1 D:HIS966 4.0 55.4 1.0 CG1 D:VAL1013 4.0 55.7 1.0 HB3 D:HIS966 4.0 49.1 1.0 CD D:ARG1015 4.0 56.3 1.0 HG21 D:VAL1013 4.1 54.3 1.0 CB D:HIS966 4.2 48.6 1.0 HG2 D:ARG1015 4.3 55.8 1.0 CG D:ARG1015 4.3 57.0 1.0 CZ D:ARG1015 4.4 77.2 1.0 CB D:VAL1013 4.4 53.7 1.0 C3 D:GOL1211 4.5 87.6 1.0 HG23 D:THR993 4.6 55.0 1.0 NE D:ARG1015 4.6 68.8 1.0 OD2 D:ASP967 4.8 68.3 1.0 CG2 D:VAL1013 4.8 54.3 1.0 HD2 D:ARG1015 4.8 55.7 1.0 O3 D:GOL1211 4.8 89.0 1.0 HG21 D:THR993 4.9 56.7 1.0 H31 D:GOL1211 4.9 87.9 1.0 HG13 D:VAL1013 5.0 55.1 1.0

D.A.Herbst, R.P.Jakob, F.Zahringer, T.Maier. Mycocerosic Acid Synthase Exemplifies the Architecture of Reducing Polyketide Synthases. Nature V. 531 533 2016.
ISSN: ESSN 1476-4687
PubMed: 26976449
DOI: 10.1038/NATURE16993