Chlorine in PDB 3nyq: Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound

The structure of Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound, PDB code: 3nyq was solved by A.J.Hughes, A.T.Keatinge-Clay, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.70 / 1.43
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.376, 86.786, 153.391, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 21.6

The structure of Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound (pdb code 3nyq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound, PDB code: 3nyq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl497 b:12.5 occ:1.00 O A:HOH824 3.1 21.6 1.0 O A:HOH825 3.1 16.3 1.0 NH1 A:ARG27 3.2 11.6 1.0 O A:HOH570 3.2 21.5 1.0 N A:MET59 3.3 8.6 1.0 CB A:PHE24 3.5 10.5 1.0 CA A:ALA58 3.6 9.9 1.0 CB A:ALA58 3.6 10.7 1.0 CD A:ARG27 3.8 11.1 1.0 CG A:PHE24 4.0 9.3 1.0 CD2 A:PHE24 4.0 10.1 1.0 C A:ALA58 4.0 9.7 1.0 CB A:MET59 4.1 10.6 1.0 CZ A:ARG27 4.3 10.7 1.0 CA A:MET59 4.3 9.7 1.0 NE A:ARG27 4.5 12.6 1.0 O A:HOH688 4.6 26.3 1.0 O A:PHE24 4.6 10.2 1.0 OE1 A:GLU60 4.6 11.8 1.0 O A:HOH823 4.8 17.2 1.0 O A:PRO57 4.8 12.4 1.0 CA A:PHE24 4.9 9.6 1.0 CG A:ARG27 4.9 10.8 1.0 N A:ALA58 4.9 10.2 1.0 CE2 A:PHE24 5.0 10.5 1.0 CD1 A:PHE24 5.0 9.8 1.0

Chlorine binding site 2 out of 2 in the Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Malonyl-Coa Ligase Ternary Product Complex with Methylmalonyl-Coa and Amp Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl498 b:20.2 occ:1.00 O A:HOH622 2.5 29.2 1.0 ND1 A:HIS457 3.0 13.2 1.0 ND2 A:ASN79 3.3 11.6 1.0 N A:HIS457 3.4 11.4 1.0 CD A:PRO456 3.5 11.6 1.0 N A:PRO456 3.7 11.2 1.0 CB A:ALA455 3.7 13.0 1.0 CB A:HIS457 3.8 11.7 1.0 CG A:HIS457 3.8 10.5 1.0 CG A:PRO456 4.0 16.2 1.0 CB A:PRO456 4.0 13.2 1.0 CE1 A:HIS457 4.1 11.6 1.0 O A:HOH828 4.1 19.4 1.0 CB A:LYS81 4.1 13.5 1.0 CG A:ASN79 4.2 8.8 1.0 CA A:HIS457 4.2 11.0 1.0 OD1 A:ASN79 4.2 9.8 1.0 CA A:PRO456 4.2 12.1 1.0 C A:PRO456 4.3 11.5 1.0 C A:ALA455 4.3 11.2 1.0 CA A:ALA455 4.5 11.3 1.0 CD A:LYS81 4.6 24.1 1.0 OH A:TYR394 4.8 14.2 1.0 O A:HOH863 4.8 25.0 1.0 CG A:LYS81 4.9 16.4 1.0 O A:LYS81 5.0 16.1 1.0

A.J.Hughes, A.Keatinge-Clay. Enzymatic Extender Unit Generation For in Vitro Polyketide Synthase Reactions: Structural and Functional Showcasing of Streptomyces Coelicolor Matb. Chem.Biol. V. 18 165 2011.
ISSN: ISSN 1074-5521
PubMed: 21338915
DOI: 10.1016/J.CHEMBIOL.2010.12.014