Fluorine in PDB 6udz: S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley

The structure of S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley, PDB code: 6udz was solved by V.K.Mulligan, C.S.Kang, I.Antselovich, M.R.Sawaya, T.O.Yeates, D.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.36 / 1.10
Space group	P -1
Cell size a, b, c (Å), α, β, γ (°)	10.850, 15.020, 21.620, 100.45, 101.68, 110.55
R / Rfree (%)	13.6 / 14.9

The binding sites of Fluorine atom in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley (pdb code 6udz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley, PDB code: 6udz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:6.4 occ:0.50 F1 A:TFA101 0.0 6.4 0.5 C2 A:TFA101 1.3 5.9 0.5 F2 A:TFA101 2.1 6.0 0.5 F3 A:TFA101 2.1 6.5 0.5 C1 A:TFA101 2.4 5.1 0.5 O A:TFA101 3.0 5.0 0.5 OXT A:TFA101 3.0 5.5 0.5 HZ1 A:LYS4 3.8 5.7 0.6 HZ2 A:LYS4 3.8 5.7 0.6 NZ A:LYS4 4.2 4.7 0.6 HZ3 A:LYS4 4.5 5.7 0.6 HZ1 A:LYS4 4.6 4.0 0.4 O A:HOH201 4.7 3.5 0.5 HZ2 A:LYS4 4.9 4.0 0.4

Fluorine binding site 2 out of 6 in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:6.0 occ:0.50 F2 A:TFA101 0.0 6.0 0.5 C2 A:TFA101 1.3 5.9 0.5 F1 A:TFA101 2.1 6.4 0.5 F3 A:TFA101 2.1 6.5 0.5 C1 A:TFA101 2.4 5.1 0.5 OXT A:TFA101 2.7 5.5 0.5 O A:TFA101 3.4 5.0 0.5 HZ1 A:LYS4 4.6 5.7 0.6 HZ2 A:LYS4 4.8 5.7 0.6

Fluorine binding site 3 out of 6 in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:6.5 occ:0.50 F3 A:TFA101 0.0 6.5 0.5 C2 A:TFA101 1.3 5.9 0.5 F2 A:TFA101 2.1 6.0 0.5 F1 A:TFA101 2.1 6.4 0.5 C1 A:TFA101 2.3 5.1 0.5 O A:TFA101 2.6 5.0 0.5 HZ1 A:LYS4 2.6 5.7 0.6 HZ2 A:LYS4 3.3 5.7 0.6 NZ A:LYS4 3.3 4.7 0.6 O A:HOH201 3.4 3.5 0.5 OXT A:TFA101 3.4 5.5 0.5 HZ1 A:LYS4 3.5 4.0 0.4 HZ3 A:LYS4 3.9 5.7 0.6 HE3 A:LYS4 4.0 5.4 0.6 CE A:LYS4 4.3 4.5 0.6 NZ A:LYS4 4.3 3.3 0.4 HZ2 A:LYS4 4.4 4.0 0.4 HD2 A:LYS4 4.7 4.8 0.4 HE2 A:LYS4 4.7 5.4 0.6 HZ3 A:LYS4 4.8 4.0 0.4

Fluorine binding site 4 out of 6 in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:6.1 occ:0.50 F1 A:TFA102 0.0 6.1 0.5 C2 A:TFA102 1.3 5.7 0.5 F2 A:TFA102 2.1 5.7 0.5 F3 A:TFA102 2.1 5.9 0.5 C1 A:TFA102 2.4 5.3 0.5 OXT A:TFA102 3.0 4.9 0.5 O A:TFA102 3.1 5.7 0.5 HZ1 A:DLY9 3.5 5.5 0.6 HZ2 A:DLY9 4.1 5.5 0.6 NZ A:DLY9 4.2 4.6 0.6 HZ3 A:DLY9 4.3 5.5 0.6 HZ2 A:DLY9 4.6 4.4 0.4 O A:HOH202 4.8 3.1 0.5

Fluorine binding site 5 out of 6 in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:5.7 occ:0.50 F2 A:TFA102 0.0 5.7 0.5 C2 A:TFA102 1.3 5.7 0.5 F1 A:TFA102 2.1 6.1 0.5 F3 A:TFA102 2.1 5.9 0.5 C1 A:TFA102 2.4 5.3 0.5 OXT A:TFA102 2.6 4.9 0.5 HZ1 A:DLY9 2.7 5.5 0.6 HZ2 A:DLY9 3.1 5.5 0.6 NZ A:DLY9 3.3 4.6 0.6 O A:TFA102 3.4 5.7 0.5 O A:HOH202 3.4 3.1 0.5 HZ2 A:DLY9 3.7 4.4 0.4 HZ3 A:DLY9 3.9 5.5 0.6 HE3 A:DLY9 4.1 5.5 0.6 CE A:DLY9 4.3 4.6 0.6 NZ A:DLY9 4.6 3.7 0.4 HE2 A:DLY9 4.8 5.5 0.6 HZ3 A:DLY9 4.8 4.4 0.4 HD2 A:DLY9 4.9 5.1 0.4

Fluorine binding site 6 out of 6 in the S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of S2 Symmetric Peptide Design Number 4 Crystal Form 1, Pugsley within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:5.9 occ:0.50 F3 A:TFA102 0.0 5.9 0.5 C2 A:TFA102 1.3 5.7 0.5 F1 A:TFA102 2.1 6.1 0.5 F2 A:TFA102 2.1 5.7 0.5 C1 A:TFA102 2.4 5.3 0.5 O A:TFA102 2.7 5.7 0.5 OXT A:TFA102 3.4 4.9 0.5 HZ1 A:DLY9 4.4 5.5 0.6

V.K.Mulligan, C.S.Kang, M.R.Sawaya, S.Rettie, X.Li, I.Antselovich, T.W.Craven, A.M.Watkins, J.W.Labonte, F.Dimaio, T.O.Yeates, D.Baker. Computational Design of Mixed Chirality Peptide Macrocycles with Internal Symmetry. Protein Sci. V. 29 2433 2020.
ISSN: ESSN 1469-896X
PubMed: 33058266
DOI: 10.1002/PRO.3974