Fluorine in PDB 5rb5: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A, PDB code: 5rb5 was solved by M.Snee, R.Nowak, C.Johansson, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, U.Oppermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.11 / 1.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.930, 93.600, 93.810, 90.00, 107.80, 90.00
R / Rfree (%)	18.5 / 20.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A also contains other interesting chemical elements:

Manganese	(Mn)	2 atoms
Chlorine	(Cl)	5 atoms

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A (pdb code 5rb5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A, PDB code: 5rb5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1801 b:25.4 occ:0.55 F A:S9S1801 0.0 25.4 0.6 C6 A:S9S1801 1.4 21.3 0.6 C5 A:S9S1801 2.3 20.4 0.6 C7 A:S9S1801 2.5 20.6 0.6 O A:HOH2130 3.5 28.1 1.0 C4 A:S9S1801 3.6 18.6 0.6 NH2 A:ARG1389 3.6 26.7 0.3 C8 A:S9S1801 3.7 19.9 0.6 O A:GLN1669 3.8 19.9 0.6 O A:HOH1947 3.9 22.7 1.0 C3 A:S9S1801 4.1 20.1 0.6 C A:GLN1669 4.2 20.5 0.6 O A:HOH2233 4.4 43.1 1.0 CB A:GLN1669 4.4 23.5 0.6 CZ A:ARG1389 4.5 26.1 0.3 O A:HOH2274 4.5 41.9 1.0 CG A:GLN1669 4.7 24.2 0.6 CA A:GLN1669 4.7 21.6 0.6 OD2 A:ASP1621 4.8 21.1 1.0 CH2 A:TRP1671 4.8 15.8 1.0 N A:GLN1669 4.8 20.6 0.6 CZ3 A:TRP1671 4.9 17.8 1.0 N A:GLY1670 4.9 22.4 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1802 b:29.9 occ:0.70 F A:S9S1802 0.0 29.9 0.7 C6 A:S9S1802 1.3 27.1 0.7 C5 A:S9S1802 2.3 26.0 0.7 C7 A:S9S1802 2.3 27.1 0.7 CD A:ARG1474 3.6 23.4 1.0 C8 A:S9S1802 3.6 27.6 0.7 C4 A:S9S1802 3.7 25.6 0.7 C3 A:S9S1802 4.2 28.8 0.7 CB A:ARG1474 4.3 20.1 1.0 CG A:ARG1474 4.4 22.5 1.0 NE A:ARG1474 4.6 27.9 1.0 CA A:GLY1478 5.0 25.7 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010010A within 5.0Å range: probe atom residue distance (Å) B Occ B:F1801 b:34.4 occ:0.65 F B:S9S1801 0.0 34.4 0.7 C6 B:S9S1801 1.3 32.6 0.7 C5 B:S9S1801 2.3 31.9 0.7 C7 B:S9S1801 2.4 31.8 0.7 O B:HOH2214 3.2 38.1 0.7 O B:HOH2114 3.3 31.4 0.7 C4 B:S9S1801 3.6 31.3 0.7 C8 B:S9S1801 3.6 30.7 0.7 C3 B:S9S1801 4.1 30.3 0.7 NH2 B:ARG1389 4.1 46.3 0.7 CB B:GLN1669 4.2 41.6 0.7 O B:HOH1997 4.5 26.8 1.0 CZ B:ARG1389 4.8 44.5 0.7 O B:HOH1907 4.8 35.2 0.7 CH2 B:TRP1671 4.9 23.7 0.7 NH1 B:ARG1389 4.9 44.8 0.7 N B:GLY1670 5.0 36.6 0.7 N B:GLN1669 5.0 36.2 0.7

M.Snee, R.Nowak, C.Johansson, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, U.Oppermann. Pandda Analysis Group Deposition of Human JMJD1B Screened Against the Dspl Fragment Library To Be Published.