Chlorine in PDB 6i14: Crystal Structure of Fascin in Complex with Compound 9

The structure of Crystal Structure of Fascin in Complex with Compound 9, PDB code: 6i14 was solved by A.W.Schuettelkopf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.54 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.590, 87.420, 98.030, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of Fascin in Complex with Compound 9 (pdb code 6i14). 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 Fascin in Complex with Compound 9, PDB code: 6i14:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Fascin in Complex with Compound 9


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 Fascin in Complex with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:23.9 occ:1.00 CL1 A:GZN502 0.0 23.9 1.0 CAG A:GZN502 1.8 22.5 1.0 CAB A:GZN502 2.7 22.4 1.0 CAF A:GZN502 2.7 22.6 1.0 CL2 A:GZN502 3.1 23.1 1.0 CB A:TRP101 3.4 19.6 1.0 CG A:TRP101 3.8 19.6 1.0 CG2 A:ILE93 3.9 23.1 1.0 CAC A:GZN502 4.0 21.8 1.0 CG1 A:ILE93 4.0 22.5 1.0 CD2 A:LEU103 4.0 22.7 1.0 CAE A:GZN502 4.0 22.4 1.0 CG A:LEU103 4.2 21.6 1.0 CD2 A:TRP101 4.2 21.1 1.0 CG2 A:VAL134 4.3 19.7 1.0 CD1 A:ILE93 4.4 22.8 1.0 O A:SER102 4.4 20.1 1.0 CD1 A:TRP101 4.4 19.2 1.0 CE3 A:TRP101 4.5 21.5 1.0 CAD A:GZN502 4.5 22.0 1.0 CB A:ILE93 4.5 23.0 1.0 CD1 A:LEU103 4.6 22.3 1.0 CA A:TRP101 4.8 20.0 1.0 CD2 A:LEU16 5.0 25.7 1.0 CE2 A:TRP101 5.0 21.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Fascin in Complex with Compound 9


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 Fascin in Complex with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:23.1 occ:1.00 CL2 A:GZN502 0.0 23.1 1.0 CAB A:GZN502 1.8 22.4 1.0 CAC A:GZN502 2.7 21.8 1.0 CAG A:GZN502 2.7 22.5 1.0 CL1 A:GZN502 3.1 23.9 1.0 CD2 A:LEU62 3.8 30.2 1.0 CE1 A:PHE14 3.8 20.9 1.0 CZ A:PHE14 3.8 21.6 1.0 CD2 A:LEU16 3.9 25.7 1.0 CAD A:GZN502 4.0 22.0 1.0 CD1 A:LEU16 4.0 28.7 1.0 CAF A:GZN502 4.1 22.6 1.0 CD1 A:LEU103 4.2 22.3 1.0 CG2 A:VAL134 4.2 19.7 1.0 CD2 A:LEU48 4.3 29.2 1.0 CG A:LEU16 4.3 25.3 1.0 CD1 A:LEU62 4.3 29.5 1.0 CD2 A:LEU103 4.4 22.7 1.0 CG A:LEU62 4.4 28.0 1.0 CAE A:GZN502 4.6 22.4 1.0 CG A:LEU103 4.7 21.6 1.0 CG A:LEU48 4.7 28.6 1.0 CD1 A:PHE14 4.8 20.8 1.0 CE2 A:PHE14 4.9 22.8 1.0

S.Francis, D.Croft, A.W.Schuttelkopf, C.Parry, A.Pugliese, K.Cameron, S.Claydon, M.Drysdale, C.Gardner, A.Gohlke, G.Goodwin, C.H.Gray, J.Konczal, L.Mcdonald, M.Mezna, A.Pannifer, N.R.Paul, L.Machesky, H.Mckinnon, J.Bower. Structure-Based Design, Synthesis and Biological Evaluation of A Novel Series of Isoquinolone and Pyrazolo[4,3-C]Pyridine Inhibitors of Fascin 1 As Potential Anti-Metastatic Agents. Bioorg.Med.Chem.Lett. V. 29 1023 2019.
ISSN: ESSN 1464-3405
PubMed: 30773430
DOI: 10.1016/J.BMCL.2019.01.035