Chlorine in PDB 4cst: Crystal Structure of Fimh in Complex with 3'-Chloro-4'- (Alpha-D-Mannopyranosyloxy)-Biphenyl-4-Carbonitrile

The structure of Crystal Structure of Fimh in Complex with 3'-Chloro-4'- (Alpha-D-Mannopyranosyloxy)-Biphenyl-4-Carbonitrile, PDB code: 4cst was solved by S.Kleeb, L.Pang, K.Mayer, A.Sigl, D.Eris, R.C.Preston, P.Zihlmann, D.Abgottspon, A.Hutter, M.Scharenberg, X.Jian, G.Navarra, S.Rabbani, M.Smiesko, N.Luedin, R.P.Jakob, O.Schwardt, T.Maier, T.Sharpe, B.Ernst, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.477 / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.840, 55.890, 61.000, 90.00, 90.00, 90.00
R / Rfree (%)	11.36 / 13

The binding sites of Chlorine atom in the Crystal Structure of Fimh in Complex with 3'-Chloro-4'- (Alpha-D-Mannopyranosyloxy)-Biphenyl-4-Carbonitrile (pdb code 4cst). 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 Crystal Structure of Fimh in Complex with 3'-Chloro-4'- (Alpha-D-Mannopyranosyloxy)-Biphenyl-4-Carbonitrile, PDB code: 4cst:

Chlorine binding site 1 out of 1 in the Crystal Structure of Fimh in Complex with 3'-Chloro-4'- (Alpha-D-Mannopyranosyloxy)-Biphenyl-4-Carbonitrile


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 Fimh in Complex with 3'-Chloro-4'- (Alpha-D-Mannopyranosyloxy)-Biphenyl-4-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1160 b:12.0 occ:1.00 CL A:CWK1160 0.0 12.0 1.0 CAF A:CWK1160 1.7 11.1 1.0 CAE A:CWK1160 2.6 14.0 1.0 CAA A:CWK1160 2.7 9.1 1.0 HAE A:CWK1160 2.7 16.8 1.0 O1 A:CWK1160 2.8 8.0 1.0 HE2 A:TYR137 3.2 14.9 1.0 HD21 A:ASN138 3.2 12.4 1.0 HD22 A:ASN138 3.3 12.4 1.0 HD2 A:TYR137 3.5 14.1 1.0 HD12 A:ILE52 3.5 14.2 1.0 H3 A:CWK1160 3.6 8.9 1.0 ND2 A:ASN138 3.6 10.3 1.0 HD11 A:ILE52 3.7 14.2 1.0 CE2 A:TYR137 3.8 12.4 1.0 H5 A:CWK1160 3.8 8.8 1.0 CAD A:CWK1160 3.9 17.0 1.0 CD1 A:ILE52 4.0 11.8 1.0 CD2 A:TYR137 4.0 11.7 1.0 CAB A:CWK1160 4.0 11.4 1.0 HD13 A:ILE52 4.1 14.2 1.0 C1 A:CWK1160 4.2 7.7 1.0 O A:HOH2261 4.2 16.5 1.0 HAL A:CWK1160 4.4 31.8 1.0 O A:HOH2255 4.4 32.2 1.0 CAC A:CWK1160 4.4 14.4 1.0 C3 A:CWK1160 4.5 7.5 1.0 H2 A:CWK1160 4.5 8.9 1.0 C2 A:CWK1160 4.7 7.4 1.0 C5 A:CWK1160 4.7 7.4 1.0 CG A:ASN138 4.8 9.9 1.0 HD2 A:TYR48 4.8 20.1 0.4 H1 A:CWK1160 4.8 9.2 1.0 HAB A:CWK1160 4.8 13.7 1.0 OD2 A:ASP140 4.8 9.5 1.0 O5 A:CWK1160 4.9 7.7 1.0 CZ A:TYR137 5.0 13.9 1.0 CAG A:CWK1160 5.0 23.6 1.0

B.Ernst, S.Kleeb, L.Pang, K.Mayer, D.Eris, A.Sigl, P.Zihlmann, R.C.Preston, T.Sharpe, R.Jakob, D.Abgottspon, A.S.Hutter, M.Scharenberg, X.Jiang, G.Navarra, S.Rabbani, M.Smiesko, N.Ludin, J.Bezencon, O.Schwardt, T.Maier. Fimh Antagonists - Bioisosteres to Improve the Pk/Pd Profile. J.Med.Chem. 2015.
ISSN: ESSN 1520-4804
PubMed: 25666045
DOI: 10.1021/JM501524Q