Chlorine in PDB 6i18: Crystal Structure of Fascin in Complex with Bdp-13176

The structure of Crystal Structure of Fascin in Complex with Bdp-13176, PDB code: 6i18 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)	49.35 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.660, 87.810, 98.280, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 19.5

The binding sites of Chlorine atom in the Crystal Structure of Fascin in Complex with Bdp-13176 (pdb code 6i18). 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 Bdp-13176, PDB code: 6i18:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Fascin in Complex with Bdp-13176


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 Bdp-13176 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:21.3 occ:1.00 CL1 A:H0N507 0.0 21.3 1.0 CBB A:H0N507 1.8 19.9 1.0 CBA A:H0N507 2.7 19.5 1.0 CBC A:H0N507 2.7 19.6 1.0 CL2 A:H0N507 3.1 19.9 1.0 CB A:TRP101 3.5 17.6 1.0 CG A:TRP101 3.8 18.1 1.0 CD2 A:LEU103 3.8 20.1 1.0 CG2 A:ILE93 3.9 21.1 1.0 CG1 A:ILE93 4.0 20.2 1.0 CBF A:H0N507 4.0 19.4 1.0 CBD A:H0N507 4.0 19.5 1.0 CG A:LEU103 4.0 19.4 1.0 CD2 A:TRP101 4.2 19.4 1.0 CD1 A:ILE93 4.3 21.0 1.0 CG2 A:VAL134 4.3 19.0 1.0 O A:SER102 4.3 18.6 1.0 CB A:ILE93 4.4 20.5 1.0 CE3 A:TRP101 4.5 20.4 1.0 CD1 A:TRP101 4.5 19.5 1.0 CD1 A:LEU103 4.5 21.1 1.0 CBE A:H0N507 4.5 19.2 1.0 CA A:TRP101 4.9 17.4 1.0 CA A:ILE93 4.9 19.7 1.0 CE2 A:TRP101 5.0 20.0 1.0 CD2 A:LEU16 5.0 21.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Fascin in Complex with Bdp-13176


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 Bdp-13176 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:19.9 occ:1.00 CL2 A:H0N507 0.0 19.9 1.0 CBA A:H0N507 1.7 19.5 1.0 CBF A:H0N507 2.6 19.4 1.0 CBB A:H0N507 2.7 19.9 1.0 CL1 A:H0N507 3.1 21.3 1.0 CE1 A:PHE14 3.8 17.0 1.0 CD1 A:LEU16 3.9 22.1 1.0 CD2 A:LEU16 3.9 21.5 1.0 CZ A:PHE14 3.9 17.6 1.0 CBE A:H0N507 3.9 19.2 1.0 CBC A:H0N507 4.0 19.6 1.0 CD2 A:LEU48 4.1 21.6 1.0 CG2 A:VAL134 4.2 19.0 1.0 CD2 A:LEU62 4.2 26.9 1.0 CD1 A:LEU103 4.2 21.1 1.0 CG A:LEU16 4.2 20.2 1.0 CD2 A:LEU103 4.3 20.1 1.0 CBD A:H0N507 4.5 19.5 1.0 CD1 A:LEU62 4.6 28.3 1.0 CG A:LEU62 4.6 24.8 1.0 CG A:LEU103 4.7 19.4 1.0 CD1 A:PHE14 4.7 15.9 1.0 CG A:LEU48 4.8 21.8 1.0 CE2 A:PHE14 5.0 18.1 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