Fluorine in PDB 5qiu: Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011

All present enzymatic activity of Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011:
3.4.19.12;

The structure of Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011, PDB code: 5qiu was solved by R.Sethi, A.Douangamath, E.Resnick, A.R.Bradley, P.Collins, J.Brandao-Neto, R.Talon, T.Krojer, C.Bountra, C.H.Arrowsmith, A.Edwards, N.London, F.Vondelft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.23 / 1.56
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.444, 58.427, 50.140, 90.00, 116.28, 90.00
R / Rfree (%)	14.5 / 21.1

The binding sites of Fluorine atom in the Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011 (pdb code 5qiu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011, PDB code: 5qiu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:91.9 occ:1.00 F1 A:J5M501 0.0 91.9 1.0 C11 A:J5M501 1.3 68.3 1.0 F2 A:J5M501 2.2 76.5 1.0 C9 A:J5M501 2.2 43.7 1.0 F A:J5M501 2.2 75.7 1.0 C8 A:J5M501 2.8 37.7 1.0 C10 A:J5M501 3.4 39.0 1.0 C7 A:J5M501 4.1 43.7 1.0 C5 A:J5M501 4.6 36.1 1.0 O A:HOH676 4.6 36.3 1.0 C6 A:J5M501 4.9 36.8 1.0

Fluorine binding site 2 out of 3 in the Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:76.5 occ:1.00 F2 A:J5M501 0.0 76.5 1.0 C11 A:J5M501 1.3 68.3 1.0 C9 A:J5M501 2.1 43.7 1.0 F1 A:J5M501 2.2 91.9 1.0 F A:J5M501 2.3 75.7 1.0 C8 A:J5M501 2.8 37.7 1.0 C10 A:J5M501 3.1 39.0 1.0 O A:HOH756 3.2 38.0 1.0 CE1 A:HIS224 3.6 37.6 1.0 ND1 A:HIS224 3.8 42.7 1.0 C7 A:J5M501 4.1 43.7 1.0 C5 A:J5M501 4.3 36.1 1.0 NE2 A:HIS224 4.5 29.4 1.0 O A:HOH676 4.5 36.3 1.0 C6 A:J5M501 4.7 36.8 1.0 CG A:HIS224 4.7 25.1 1.0

Fluorine binding site 3 out of 3 in the Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Covalent Fragment Group Deposition -- Crystal Structure of OUTB2 in Complex with Pcm-0103011 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:75.7 occ:1.00 F A:J5M501 0.0 75.7 1.0 C11 A:J5M501 1.3 68.3 1.0 C9 A:J5M501 2.1 43.7 1.0 F1 A:J5M501 2.2 91.9 1.0 F2 A:J5M501 2.3 76.5 1.0 C10 A:J5M501 2.4 39.0 1.0 O A:HOH676 2.6 36.3 1.0 C8 A:J5M501 3.5 37.7 1.0 C5 A:J5M501 3.8 36.1 1.0 O A:HOH730 4.1 35.4 1.0 N A:GLY47 4.3 14.9 1.0 CA A:GLY47 4.4 17.1 1.0 C7 A:J5M501 4.6 43.7 1.0 C4 A:J5M501 4.6 26.4 1.0 CE1 A:HIS224 4.6 37.6 1.0 C6 A:J5M501 4.7 36.8 1.0 NE2 A:HIS224 4.9 29.4 1.0 ND1 A:HIS224 4.9 42.7 1.0

R.Sethi, A.Douangamath, E.Resnick, A.R.Bradley, P.Collins, J.Brandao-Neto, R.Talon, T.Krojer, C.Bountra, C.H.Arrowsmith, A.Edwards, N.London, F.Von Delft. Covalent Fragment Group Deposition To Be Published.