Chlorine in PDB 6i17: Crystal Structure of Fascin in Complex with Compound 24

The structure of Crystal Structure of Fascin in Complex with Compound 24, PDB code: 6i17 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)	65.18 / 1.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.444, 87.107, 97.972, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 24

The binding sites of Chlorine atom in the Crystal Structure of Fascin in Complex with Compound 24 (pdb code 6i17). 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 24, PDB code: 6i17:
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 24


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 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:16.4 occ:1.00 CL1 A:GZW503 0.0 16.4 1.0 CAI A:GZW503 1.8 15.9 1.0 CAH A:GZW503 2.7 15.6 1.0 CAJ A:GZW503 2.8 16.2 1.0 CL2 A:GZW503 3.1 15.8 1.0 CB A:TRP101 3.5 13.7 1.0 CG A:TRP101 3.8 13.8 1.0 CD2 A:LEU103 3.8 14.7 1.0 CG2 A:ILE93 3.8 16.0 1.0 CAG A:GZW503 4.0 15.7 1.0 CG1 A:ILE93 4.0 15.9 1.0 CG A:LEU103 4.0 14.2 1.0 CAE A:GZW503 4.1 16.4 1.0 CD2 A:TRP101 4.1 14.7 1.0 CG2 A:VAL134 4.2 13.7 1.0 O A:SER102 4.3 14.8 1.0 CE3 A:TRP101 4.4 15.3 1.0 CB A:ILE93 4.4 15.9 1.0 CD1 A:ILE93 4.5 16.1 1.0 CD1 A:LEU103 4.5 14.9 1.0 CD1 A:TRP101 4.5 13.9 1.0 CAF A:GZW503 4.5 16.0 1.0 CA A:TRP101 4.9 14.1 1.0 CA A:ILE93 4.9 15.6 1.0 CE2 A:TRP101 5.0 15.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Fascin in Complex with Compound 24


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 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:15.8 occ:1.00 CL2 A:GZW503 0.0 15.8 1.0 CAH A:GZW503 1.8 15.6 1.0 CAG A:GZW503 2.6 15.7 1.0 CAI A:GZW503 2.7 15.9 1.0 CL1 A:GZW503 3.1 16.4 1.0 CE1 A:PHE14 3.8 12.9 1.0 CZ A:PHE14 3.9 13.8 1.0 CD2 A:LEU62 3.9 17.5 0.5 CD1 A:LEU16 3.9 18.6 1.0 CAF A:GZW503 4.0 16.0 1.0 CD2 A:LEU48 4.0 17.9 1.0 CD1 A:LEU103 4.0 14.9 1.0 CAJ A:GZW503 4.1 16.2 1.0 CD2 A:LEU16 4.1 16.4 1.0 CD2 A:LEU103 4.1 14.7 1.0 CD2 A:LEU62 4.2 14.7 0.5 CD1 A:LEU62 4.2 17.2 0.5 CG2 A:VAL134 4.2 13.7 1.0 CG A:LEU16 4.3 16.5 1.0 CD1 A:LEU62 4.3 14.9 0.5 CG A:LEU62 4.4 14.8 0.5 CG A:LEU62 4.5 17.0 0.5 CG A:LEU103 4.5 14.2 1.0 CAE A:GZW503 4.6 16.4 1.0 CD1 A:PHE14 4.7 12.8 1.0 CE2 A:PHE14 4.9 14.7 1.0 CG A:LEU48 4.9 18.3 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