Fluorine in PDB 5ray: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A, PDB code: 5ray 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)	47.47 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.860, 93.620, 93.661, 90.00, 108.06, 90.00
R / Rfree (%)	19 / 22.1

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A 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 FM001469A (pdb code 5ray). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A, PDB code: 5ray:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1801 b:35.2 occ:0.48 F04 A:S9M1801 0.0 35.2 0.5 C03 A:S9M1801 1.4 34.6 0.5 C05 A:S9M1801 2.4 35.8 0.5 C02 A:S9M1801 2.4 34.2 0.5 O01 A:S9M1801 2.7 34.3 0.5 SD A:MET1379 3.0 44.2 0.5 CG A:MET1379 3.3 43.5 0.5 CE A:MET1379 3.4 42.6 0.5 C06 A:S9M1801 3.6 33.7 0.5 C09 A:S9M1801 3.7 33.0 0.5 OD2 A:ASP1395 3.8 30.6 1.0 C08 A:S9M1801 4.1 32.7 0.5 CB A:ASP1395 4.3 23.2 1.0 CG A:ASP1395 4.4 28.7 1.0 CB A:MET1379 4.6 43.8 0.5 O A:HOH2199 4.7 44.9 1.0 F07 A:S9M1801 4.7 36.2 0.5 O A:MET1379 4.8 42.5 0.5 ND2 A:ASN1398 4.9 39.5 1.0 O A:THR1380 5.0 26.9 0.5

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1801 b:36.2 occ:0.48 F07 A:S9M1801 0.0 36.2 0.5 C06 A:S9M1801 1.4 33.7 0.5 C05 A:S9M1801 2.4 35.8 0.5 C08 A:S9M1801 2.4 32.7 0.5 O A:HOH2209 3.2 41.2 1.0 O A:HOH2072 3.6 27.0 1.0 C03 A:S9M1801 3.6 34.6 0.5 C09 A:S9M1801 3.7 33.0 0.5 O A:MET1379 4.0 42.5 0.5 C02 A:S9M1801 4.1 34.2 0.5 N A:SER1381 4.6 26.0 1.0 CA A:THR1380 4.7 30.7 0.5 F04 A:S9M1801 4.7 35.2 0.5 C A:THR1380 4.8 27.7 0.5 C10 A:S9M1801 4.9 32.1 0.5 C A:MET1379 5.0 41.7 0.5

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.