Chlorine in PDB 6i0z: Crystal Structure of Fascin in Complex with Compound 1

The structure of Crystal Structure of Fascin in Complex with Compound 1, PDB code: 6i0z 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)	36.72 / 1.77
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	159.910, 71.620, 113.320, 90.00, 130.90, 90.00
R / Rfree (%)	19.5 / 22.7

The binding sites of Chlorine atom in the Crystal Structure of Fascin in Complex with Compound 1 (pdb code 6i0z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Fascin in Complex with Compound 1, PDB code: 6i0z:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Fascin in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:37.9 occ:1.00 CL2 A:GZQ501 0.0 37.9 1.0 C5 A:GZQ501 1.7 36.4 1.0 C4 A:GZQ501 2.6 36.4 1.0 C6 A:GZQ501 2.7 35.8 1.0 N A:GZQ501 3.0 35.4 1.0 C7 A:GZQ501 3.4 35.2 1.0 CG2 A:ILE12 3.5 34.0 1.0 C8 A:GZQ501 3.8 35.2 1.0 OH A:TYR186 3.9 33.0 1.0 C1 A:GZQ501 3.9 36.4 1.0 C3 A:GZQ501 3.9 36.0 1.0 CD1 A:LEU48 4.1 35.8 1.0 C9 A:GZQ501 4.2 35.2 1.0 C2 A:GZQ501 4.4 36.3 1.0 CD1 A:PHE14 4.5 31.8 1.0 O A:GZQ501 4.6 34.4 1.0 CE1 A:PHE14 4.7 31.5 1.0 CD1 A:ILE136 4.7 37.6 1.0 CZ A:PHE216 4.9 32.5 1.0 CB A:ILE12 4.9 34.8 1.0 CZ A:TYR186 4.9 32.2 1.0 CE2 A:TYR186 4.9 31.7 1.0 CD1 A:ILE12 5.0 36.3 1.0 CG A:PHE14 5.0 30.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Fascin in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:36.9 occ:1.00 CL1 A:GZQ501 0.0 36.9 1.0 C1 A:GZQ501 1.8 36.4 1.0 C4 A:GZQ501 2.8 36.4 1.0 C2 A:GZQ501 2.8 36.3 1.0 CE2 A:PHE14 3.7 30.7 1.0 CZ A:PHE14 3.7 31.0 1.0 CD2 A:LEU103 3.9 32.2 1.0 C3 A:GZQ501 4.1 36.0 1.0 C5 A:GZQ501 4.1 36.4 1.0 CD1 A:LEU16 4.1 31.0 1.0 CD2 A:LEU16 4.1 29.6 1.0 CD1 A:ILE93 4.3 30.4 1.0 CD2 A:LEU62 4.3 32.6 1.0 CG1 A:ILE93 4.4 29.8 1.0 CD1 A:LEU103 4.5 31.9 1.0 CG A:LEU16 4.5 30.2 1.0 CG A:LEU103 4.6 30.9 1.0 CD2 A:PHE14 4.6 30.5 1.0 C6 A:GZQ501 4.6 35.8 1.0 CE1 A:PHE14 4.6 31.5 1.0 CD1 A:LEU62 4.7 33.9 1.0 CG A:LEU62 4.8 33.1 1.0 CG2 A:VAL134 5.0 30.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Fascin in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Fascin in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:37.5 occ:1.00 CL2 B:GZQ501 0.0 37.5 1.0 C5 B:GZQ501 1.7 36.6 1.0 C6 B:GZQ501 2.7 36.5 1.0 C4 B:GZQ501 2.7 36.7 1.0 N B:GZQ501 2.9 36.2 1.0 C7 B:GZQ501 3.5 36.1 1.0 CG2 B:ILE12 3.5 34.7 1.0 C8 B:GZQ501 3.6 36.1 1.0 OH B:TYR186 3.7 33.2 1.0 C9 B:GZQ501 3.9 36.0 1.0 C3 B:GZQ501 4.0 36.5 1.0 C1 B:GZQ501 4.0 36.5 1.0 CD1 B:LEU48 4.1 39.0 1.0 CE2 B:TYR186 4.3 31.0 1.0 O B:GZQ501 4.4 35.9 1.0 CZ B:TYR186 4.5 30.9 1.0 C2 B:GZQ501 4.5 36.7 1.0 CZ B:PHE216 4.6 33.9 1.0 CD1 B:PHE14 4.7 35.8 1.0 CD1 B:ILE136 4.8 36.9 1.0 CD1 B:ILE12 4.8 37.5 1.0 CB B:ILE12 4.9 35.5 1.0 CE1 B:PHE14 4.9 36.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Fascin in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Fascin in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:36.7 occ:1.00 CL1 B:GZQ501 0.0 36.7 1.0 C1 B:GZQ501 1.7 36.5 1.0 C2 B:GZQ501 2.7 36.7 1.0 C4 B:GZQ501 2.7 36.7 1.0 CZ B:PHE14 3.5 35.4 1.0 CE2 B:PHE14 3.5 35.6 1.0 CD2 B:LEU16 4.0 31.9 1.0 C3 B:GZQ501 4.0 36.5 1.0 C5 B:GZQ501 4.0 36.6 1.0 CD1 B:LEU16 4.0 31.0 1.0 CD1 B:ILE93 4.3 32.9 1.0 CD1 B:LEU103 4.3 37.3 1.0 CD2 B:LEU62 4.3 29.3 1.0 CE1 B:PHE14 4.4 36.0 1.0 CG B:LEU16 4.4 31.1 1.0 CD2 B:PHE14 4.4 34.2 1.0 CG1 B:ILE93 4.4 32.4 1.0 C6 B:GZQ501 4.5 36.5 1.0 CD2 B:LEU103 4.5 34.6 1.0 CG B:LEU103 4.6 34.4 1.0 CG B:LEU62 4.8 30.2 1.0 CD1 B:LEU62 4.9 31.5 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