Chlorine in PDB 6i10: Crystal Structure of Fascin in Complex with Compound 2

The structure of Crystal Structure of Fascin in Complex with Compound 2, PDB code: 6i10 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)	48.53 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.667, 91.839, 97.062, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 28.7

The binding sites of Chlorine atom in the Crystal Structure of Fascin in Complex with Compound 2 (pdb code 6i10). 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 2, PDB code: 6i10:
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 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:43.1 occ:1.00 CL1 A:GZK501 0.0 43.1 1.0 CAS A:GZK501 1.7 41.6 1.0 CAW A:GZK501 2.6 41.1 1.0 CAR A:GZK501 2.7 41.7 1.0 CL2 A:GZK501 2.9 42.2 1.0 CB A:TRP101 3.5 35.5 1.0 CG2 A:ILE93 3.8 37.3 1.0 CD2 A:LEU103 3.8 39.6 1.0 CG A:TRP101 3.9 35.4 1.0 CAV A:GZK501 3.9 41.2 1.0 CG A:LEU103 4.0 39.2 1.0 CAQ A:GZK501 4.0 41.0 1.0 CG2 A:VAL134 4.3 37.6 1.0 CG1 A:ILE93 4.3 37.2 1.0 CD1 A:ILE93 4.3 36.8 1.0 CD2 A:TRP101 4.4 35.9 1.0 O A:SER102 4.5 37.8 1.0 CAU A:GZK501 4.5 40.6 1.0 CD1 A:TRP101 4.5 35.0 1.0 CD1 A:LEU103 4.6 39.3 1.0 CB A:ILE93 4.6 37.7 1.0 CE3 A:TRP101 4.8 36.8 1.0 CD2 A:LEU16 4.8 41.4 1.0 CA A:TRP101 4.9 36.2 1.0 C A:SER102 5.0 38.0 1.0

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:42.2 occ:1.00 CL2 A:GZK501 0.0 42.2 1.0 CAW A:GZK501 1.7 41.1 1.0 CAS A:GZK501 2.6 41.6 1.0 CAV A:GZK501 2.8 41.2 1.0 CL1 A:GZK501 2.9 43.1 1.0 CE1 A:PHE14 3.8 37.6 1.0 CD1 A:LEU16 3.9 42.2 1.0 CZ A:PHE14 3.9 38.1 1.0 CAR A:GZK501 4.0 41.7 1.0 CD2 A:LEU48 4.0 40.8 1.0 CAU A:GZK501 4.0 40.6 1.0 CD1 A:LEU62 4.1 41.3 1.0 CD2 A:LEU16 4.2 41.4 1.0 CG2 A:VAL134 4.2 37.6 1.0 CG A:LEU16 4.3 41.0 1.0 CD1 A:LEU103 4.3 39.3 1.0 CD2 A:LEU103 4.3 39.6 1.0 CD2 A:LEU62 4.4 40.7 1.0 CG A:LEU62 4.5 40.6 1.0 CAQ A:GZK501 4.5 41.0 1.0 CG A:LEU103 4.7 39.2 1.0 CG A:LEU48 4.8 40.5 1.0 CD1 A:PHE14 4.8 37.0 1.0 CE2 A:PHE14 5.0 38.1 1.0 CD1 A:ILE93 5.0 36.8 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