Fluorine in PDB 3trv: Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution

The structure of Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution, PDB code: 3trv was solved by D.E.Mortenson, K.A.Satyshur, S.H.Gellman, K.T.Forest, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.63 / 1.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	20.188, 22.390, 32.512, 75.06, 82.00, 87.56
R / Rfree (%)	13.7 / 15.5

The binding sites of Fluorine atom in the Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution (pdb code 3trv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution, PDB code: 3trv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:7.3 occ:1.00 FD1 A:PF517 0.0 7.3 1.0 CD1 A:PF517 1.3 6.1 1.0 CG A:PF517 2.4 5.4 1.0 CE1 A:PF517 2.4 7.5 1.0 FE1 A:PF517 2.7 9.5 1.0 CB A:PF517 2.8 5.0 1.0 CA A:PF517 3.3 4.2 1.0 CD1 A:LEU20 3.5 6.2 1.0 SD A:MET12 3.5 5.6 1.0 CD1 A:PHE10 3.6 5.2 1.0 CG A:PHE10 3.6 4.7 1.0 CZ A:PF517 3.6 8.6 1.0 CD2 A:PF517 3.6 7.1 1.0 CB A:PHE10 3.8 4.6 1.0 CD1 A:LEU28 3.9 6.6 1.0 CE A:MET12 3.9 6.2 1.0 CG A:MET12 4.1 4.5 1.0 CE2 A:PF517 4.1 8.6 1.0 CE1 A:PHE10 4.2 5.8 1.0 C A:PF517 4.2 4.0 1.0 CD2 A:PHE10 4.2 5.5 1.0 O A:PF517 4.2 4.5 1.0 N A:PF517 4.4 4.1 1.0 CG A:LEU20 4.6 5.5 1.0 CZ A:PHE10 4.7 6.2 1.0 FD2 A:PF517 4.7 8.9 1.0 CE2 A:PHE10 4.7 6.0 1.0 FZ A:PF517 4.7 12.4 1.0 CB A:LEU28 4.9 4.2 1.0

Fluorine binding site 2 out of 5 in the Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:8.9 occ:1.00 FD2 A:PF517 0.0 8.9 1.0 CD2 A:PF517 1.3 7.1 1.0 CE2 A:PF517 2.3 8.6 1.0 CG A:PF517 2.4 5.4 1.0 FE2 A:PF517 2.7 13.0 1.0 CB A:PF517 2.8 5.0 1.0 N A:ALA18 3.1 4.1 1.0 C A:PF517 3.3 4.0 1.0 CE1 A:PHE6 3.5 6.7 1.0 CZ A:PF517 3.6 8.6 1.0 CA A:ALA18 3.6 4.6 1.0 O A:ARG14 3.6 5.1 1.0 CA A:PF517 3.6 4.2 1.0 CD1 A:PF517 3.6 6.1 1.0 O A:PF517 3.9 4.5 1.0 CB A:ALA18 3.9 6.0 1.0 CE1 A:PF517 4.1 7.5 1.0 CD1 A:PHE6 4.1 5.8 1.0 CZ A:PHE6 4.5 6.9 1.0 N A:PF517 4.5 4.1 1.0 OE1 A:GLN25 4.6 6.9 1.0 C A:ARG14 4.6 5.0 1.0 FZ A:PF517 4.6 12.4 1.0 FD1 A:PF517 4.7 7.3 1.0 CA A:ARG14 4.9 5.5 1.0

Fluorine binding site 3 out of 5 in the Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:9.5 occ:1.00 FE1 A:PF517 0.0 9.5 1.0 CE1 A:PF517 1.3 7.5 1.0 CD1 A:PF517 2.3 6.1 1.0 CZ A:PF517 2.4 8.6 1.0 FD1 A:PF517 2.7 7.3 1.0 FZ A:PF517 2.8 12.4 1.0 CE1 A:PHE10 3.2 5.8 1.0 O A:GLN25 3.3 4.2 1.0 CB A:LEU28 3.4 4.2 1.0 CD1 A:PHE10 3.4 5.2 1.0 CA A:GLN25 3.6 3.9 1.0 CG A:PF517 3.6 5.4 1.0 CE2 A:PF517 3.6 8.6 1.0 CZ A:PHE10 3.8 6.2 1.0 C A:GLN25 3.9 3.7 1.0 CD1 A:LEU28 3.9 6.6 1.0 CD2 A:PF517 4.1 7.1 1.0 CG A:LYS29 4.1 5.3 1.0 CB A:GLN25 4.1 4.2 1.0 N A:LYS29 4.2 3.7 1.0 CG A:LEU28 4.2 5.2 1.0 CG A:PHE10 4.3 4.7 1.0 CA A:LEU28 4.5 3.8 1.0 O A:LYS24 4.5 4.2 1.0 C A:LEU28 4.5 3.7 1.0 CG A:GLN25 4.5 4.5 1.0 CD1 A:LEU20 4.5 6.2 1.0 CE2 A:PHE10 4.6 6.0 1.0 N A:GLN25 4.7 3.7 1.0 FE2 A:PF517 4.7 13.0 1.0 CD2 A:PHE10 4.8 5.5 1.0 CB A:PF517 4.8 5.0 1.0 CD A:LYS29 4.9 7.2 1.0 N A:LEU28 4.9 3.7 1.0

Fluorine binding site 4 out of 5 in the Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:13.0 occ:1.00 FE2 A:PF517 0.0 13.0 1.0 CE2 A:PF517 1.3 8.6 1.0 CZ A:PF517 2.3 8.6 1.0 CD2 A:PF517 2.4 7.1 1.0 FZ A:PF517 2.6 12.4 1.0 FD2 A:PF517 2.7 8.9 1.0 OE1 A:GLN25 3.4 6.9 1.0 CE1 A:PF517 3.6 7.5 1.0 CG A:PF517 3.6 5.4 1.0 O A:HOH64 4.1 12.6 1.0 CD1 A:PF517 4.1 6.1 1.0 CD A:GLN25 4.3 5.2 1.0 CE1 A:PHE6 4.7 6.7 1.0 FE1 A:PF517 4.7 9.5 1.0 CG A:GLN25 4.8 4.5 1.0 CD A:LYS29 4.8 7.2 1.0 CB A:GLN25 4.9 4.2 1.0 CB A:PF517 4.9 5.0 1.0 O A:PF517 5.0 4.5 1.0

Fluorine binding site 5 out of 5 in the Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Quasiracemic Villin Headpiece Subdomain Containing (F5PHE17) Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:12.4 occ:1.00 FZ A:PF517 0.0 12.4 1.0 CZ A:PF517 1.3 8.6 1.0 CE2 A:PF517 2.3 8.6 1.0 CE1 A:PF517 2.4 7.5 1.0 FE2 A:PF517 2.6 13.0 1.0 FE1 A:PF517 2.8 9.5 1.0 CD A:LYS29 3.0 7.2 1.0 CG A:LYS29 3.2 5.3 1.0 CE A:LYS29 3.2 8.5 1.0 O A:GLN25 3.5 4.2 1.0 CD2 A:PF517 3.6 7.1 1.0 CB A:GLN25 3.6 4.2 1.0 CD1 A:PF517 3.6 6.1 1.0 O A:HOH64 3.8 12.6 1.0 CA A:GLN25 3.9 3.9 1.0 C A:GLN25 3.9 3.7 1.0 OE1 A:GLN25 3.9 6.9 1.0 CG A:PF517 4.1 5.4 1.0 NZ A:LYS29 4.1 11.1 1.0 CZ A:PHE10 4.2 6.2 1.0 CG A:GLN25 4.2 4.5 1.0 CE1 A:PHE10 4.4 5.8 1.0 CB A:LYS29 4.5 4.6 1.0 CD A:GLN25 4.5 5.2 1.0 FD2 A:PF517 4.6 8.9 1.0 FD1 A:PF517 4.7 7.3 1.0 CE2 A:PHE10 4.9 6.0 1.0 N A:GLN26 5.0 3.6 1.0

D.E.Mortenson, K.A.Satyshur, I.A.Guzei, K.T.Forest, S.H.Gellman. Quasiracemic Crystallization As A Tool to Assess the Accommodation of Noncanonical Residues in Nativelike Protein Conformations. J.Am.Chem.Soc. V. 134 2473 2012.
ISSN: ISSN 0002-7863
PubMed: 22280019
DOI: 10.1021/JA210045S