Chlorine in PDB 4ahu: Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification

All present enzymatic activity of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification:
2.7.7.1;

The structure of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification, PDB code: 4ahu was solved by J.Wielens, S.J.Heady, D.I.Rhodes, R.J.Mulder, O.Dolezal, J.J.Deadman, J.Newman, D.K.Chalmers, M.W.Parker, T.S.Peat, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.61 / 1.90
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	70.700, 70.700, 66.731, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 19.8

The binding sites of Chlorine atom in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification (pdb code 4ahu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification, PDB code: 4ahu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1214 b:44.1 occ:1.00 N A:GLU92 3.2 14.8 1.0 CG2 A:VAL72 3.9 21.5 1.0 CA A:ALA91 4.0 19.1 1.0 CB A:GLU92 4.0 14.3 1.0 C A:ALA91 4.0 16.9 1.0 CA A:GLU92 4.1 15.4 1.0 NE2 A:HIS67 4.1 28.4 1.0 CB A:ALA91 4.2 21.7 1.0 O A:GLU92 4.7 25.9 1.0 C A:GLU92 4.8 18.1 1.0 CG1 A:VAL72 4.8 14.7 1.0 CD2 A:HIS67 5.0 25.2 1.0 CB A:VAL72 5.0 17.2 1.0

Chlorine binding site 2 out of 2 in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1217 b:42.0 occ:1.00 N B:GLU92 3.2 14.2 1.0 CA B:ALA91 3.9 19.6 1.0 CG2 B:VAL72 3.9 20.3 1.0 C B:ALA91 4.0 16.0 1.0 CB B:GLU92 4.1 14.9 1.0 CA B:GLU92 4.1 16.3 1.0 CB B:ALA91 4.1 20.7 1.0 NE2 B:HIS67 4.3 27.6 1.0 O B:GLU92 4.7 26.3 1.0 C B:GLU92 4.8 18.3 1.0 CG1 B:VAL72 4.9 14.0 1.0

J.Wielens, S.J.Headey, D.I.Rhodes, R.J.Mulder, O.Dolezal, J.J.Deadman, J.Newman, D.K.Chalmers, M.W.Parker, T.S.Peat, M.J.Scanlon. Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen V. 18 147 2013.
ISSN: ISSN 1087-0571
PubMed: 23139382
DOI: 10.1177/1087057112465979