Chlorine in PDB 1mzs: Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor:
2.3.1.41;

The structure of Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor, PDB code: 1mzs was solved by R.A.Daines, I.Pendrak, K.Sham, G.S.Van Aller, A.K.Konstantinidis, J.T.Lonsdale, C.A.Janson, X.Qui, M.Brandt, C.Silverman, M.S.Head, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.340, 72.340, 100.730, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 23

The binding sites of Chlorine atom in the Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor (pdb code 1mzs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor, PDB code: 1mzs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl350 b:22.9 occ:1.00 CL9 A:669350 0.0 22.9 1.0 C18 A:669350 1.7 27.5 1.0 C20 A:669350 2.7 26.9 1.0 C17 A:669350 2.8 28.3 1.0 C16 A:669350 3.2 31.5 1.0 O A:HOH425 3.4 22.9 1.0 CE A:MET207 3.6 40.7 1.0 O15 A:669350 3.6 35.6 1.0 CD2 A:LEU189 3.7 22.4 1.0 OD3 A:OCS112 3.9 28.2 1.0 SD A:MET207 3.9 39.8 1.0 C21 A:669350 4.0 28.6 1.0 CD1 A:LEU189 4.1 21.6 1.0 C23 A:669350 4.1 27.6 1.0 ND2 A:ASN274 4.3 15.8 1.0 CG A:MET207 4.3 36.3 1.0 CZ A:PHE157 4.4 22.3 1.0 CG A:LEU189 4.5 23.1 1.0 C22 A:669350 4.6 27.5 1.0 C14 A:669350 4.7 35.6 1.0 CG1 A:VAL212 4.8 26.1 1.0 CE2 A:PHE157 4.9 20.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Beta-Ketoacyl-Acp Synthase III with Bound Dichlorobenzyloxy-Indole-Carboxylic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl350 b:23.6 occ:1.00 CL4 A:669350 0.0 23.6 1.0 C23 A:669350 1.7 27.6 1.0 C22 A:669350 2.7 27.5 1.0 C17 A:669350 2.8 28.3 1.0 C16 A:669350 3.2 31.5 1.0 CB A:ALA216 3.6 25.9 1.0 ND2 A:ASN247 3.6 29.2 1.0 CG1 A:ILE250 3.6 29.9 1.0 CA A:PHE213 3.6 28.5 1.0 O15 A:669350 3.7 35.6 1.0 CD2 A:PHE213 3.9 34.2 1.0 C21 A:669350 4.0 28.6 1.0 CB A:PHE213 4.1 30.1 1.0 C18 A:669350 4.1 27.5 1.0 CB A:ILE250 4.1 29.0 1.0 N A:PHE213 4.2 27.4 1.0 CG A:PHE213 4.3 32.6 1.0 CB A:ALA246 4.3 22.8 1.0 C14 A:669350 4.4 35.6 1.0 O A:VAL212 4.5 26.6 1.0 C13 A:669350 4.5 37.4 1.0 C A:VAL212 4.5 27.5 1.0 C20 A:669350 4.6 26.9 1.0 CG1 A:VAL212 4.6 26.1 1.0 CG2 A:ILE250 4.7 29.1 1.0 C A:PHE213 4.7 27.9 1.0 O A:PHE213 4.7 27.6 1.0 CE2 A:PHE213 4.8 35.0 1.0 CG A:ASN247 4.8 28.4 1.0 CD1 A:ILE250 4.9 29.6 1.0

R.A.Daines, I.Pendrak, K.Sham, G.S.Van Aller, A.K.Konstantinidis, J.T.Lonsdale, C.A.Janson, X.Qiu, M.Brandt, S.S.Khandekar, C.Silverman, M.S.Head. First X-Ray Cocrystal Structure of A Bacterial Fabh Condensing Enzyme and A Small Molecule Inhibitor Achieved Using Rational Design and Homology Modeling J.Med.Chem. V. 46 5 2003.
ISSN: ISSN 0022-2623
PubMed: 12502353
DOI: 10.1021/JM025571B