Chlorine in PDB 1wcc: Screening For Fragment Binding By X-Ray Crystallography

All present enzymatic activity of Screening For Fragment Binding By X-Ray Crystallography:
2.7.1.37;

The structure of Screening For Fragment Binding By X-Ray Crystallography, PDB code: 1wcc was solved by A.Cleasby, M.O'reilly, M.J.Hartshorn, C.W.Murray, I.J.Tickle, H.Jhoti, M.Frederickson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.89 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.268, 71.713, 72.213, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 25.2

The binding sites of Chlorine atom in the Screening For Fragment Binding By X-Ray Crystallography (pdb code 1wcc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Screening For Fragment Binding By X-Ray Crystallography, PDB code: 1wcc:

Chlorine binding site 1 out of 1 in the Screening For Fragment Binding By X-Ray Crystallography


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Screening For Fragment Binding By X-Ray Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1299 b:45.6 occ:1.00 CL1 A:CIG1299 0.0 45.6 1.0 C06 A:CIG1299 1.7 45.8 1.0 C05 A:CIG1299 2.7 38.4 1.0 N08 A:CIG1299 2.7 45.6 1.0 O A:HOH2154 2.9 33.8 1.0 CE A:LYS33 3.4 38.0 1.0 O A:HOH2282 3.4 47.4 1.0 NZ A:LYS33 3.6 42.2 1.0 CB A:PHE80 3.8 28.3 1.0 CG A:PHE80 3.8 29.4 1.0 N04 A:CIG1299 3.9 42.2 1.0 CD2 A:PHE80 3.9 29.9 1.0 C02 A:CIG1299 3.9 46.3 1.0 CB A:ALA144 4.0 24.6 1.0 CG1 A:VAL64 4.0 29.1 1.0 CD1 A:LEU134 4.1 30.6 1.0 CB A:ALA31 4.2 33.0 1.0 CD1 A:PHE80 4.5 26.9 1.0 C03 A:CIG1299 4.5 43.4 1.0 OD1 A:ASP145 4.6 31.1 1.0 O A:GLU81 4.6 27.9 1.0 CD A:LYS33 4.6 37.9 1.0 CE2 A:PHE80 4.6 29.3 1.0 CB A:VAL64 4.8 28.6 1.0 CG2 A:VAL64 4.9 24.0 1.0

M.J.Hartshorn, C.W.Murray, A.Cleasby, M.Frederickson, I.J.Tickle, H.Jhoti. Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem. V. 48 403 2005.
ISSN: ISSN 0022-2623
PubMed: 15658854
DOI: 10.1021/JM0495778