Fluorine in PDB 5q1x: Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A, PDB code: 5q1x was solved by J.A.Newman, H.Aitkenhead, S.Y.Lee, K.Kupinska, N.Burgess-Brown, R.Tallon, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.23 / 1.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.150, 57.230, 115.080, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19.4

The structure of Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A (pdb code 5q1x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A, PDB code: 5q1x:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A


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 DCLRE1A in Complex with FMOPL000085A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1103 b:27.3 occ:0.51 F1 A:AY41103 0.0 27.3 0.5 C8 A:AY41103 1.4 24.4 0.5 C7 A:AY41103 2.3 24.6 0.5 C9 A:AY41103 2.4 25.3 0.5 O1 A:AY41103 2.7 26.7 0.5 O A:HOH1227 3.3 21.5 1.0 CB A:GLU884 3.4 17.7 1.0 N A:LYS885 3.5 17.9 1.0 C6 A:AY41103 3.6 24.2 0.5 CD1 A:LEU888 3.6 23.9 1.0 C4 A:AY41103 3.7 25.2 0.5 C A:GLU884 3.8 17.4 1.0 CG A:LYS885 3.8 29.6 1.0 O A:HOH1352 3.8 23.2 1.0 CA A:LYS885 4.0 20.1 1.0 CA A:GLU884 4.1 16.4 1.0 C5 A:AY41103 4.1 24.5 0.5 CD A:LYS885 4.2 31.0 1.0 CB A:LYS885 4.4 24.8 1.0 O A:GLU884 4.4 18.3 1.0 CG A:GLU884 4.5 18.8 1.0 N A:GLU884 4.6 15.9 1.0 CD1 A:ILE916 4.6 22.6 0.5 CD1 A:ILE913 4.7 24.1 0.5 F2 A:AY41103 4.7 27.1 0.5 OE1 A:GLU884 4.7 17.4 1.0 CG A:LEU888 4.8 20.7 1.0 C3 A:AY41103 4.9 27.6 0.5 CG1 A:ILE916 5.0 23.4 0.5

Fluorine binding site 2 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A


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 DCLRE1A in Complex with FMOPL000085A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1103 b:27.1 occ:0.51 F2 A:AY41103 0.0 27.1 0.5 C6 A:AY41103 1.4 24.2 0.5 C5 A:AY41103 2.3 24.5 0.5 C7 A:AY41103 2.4 24.6 0.5 CG2 A:ILE913 3.5 23.3 0.5 C8 A:AY41103 3.6 24.4 0.5 C4 A:AY41103 3.6 25.2 0.5 CB A:GLU915 3.8 36.8 0.5 CD1 A:ILE913 4.1 37.6 0.5 C9 A:AY41103 4.1 25.3 0.5 CG1 A:ILE916 4.5 23.4 0.5 CG A:GLU915 4.6 41.2 0.5 F1 A:AY41103 4.7 27.3 0.5 CD1 A:LEU888 4.8 23.9 1.0 CD A:PRO914 4.8 27.4 0.5 C3 A:AY41103 4.8 27.6 0.5 N A:ILE916 4.9 27.4 0.5 CB A:ILE913 4.9 22.2 0.5 C A:GLU915 4.9 31.4 0.5 CA A:GLU915 5.0 33.2 0.5 O A:PRO914 5.0 25.2 0.5

Fluorine binding site 3 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A


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 DCLRE1A in Complex with FMOPL000085A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1104 b:23.3 occ:0.53 F1 A:AY41104 0.0 23.3 0.5 OH A:TYR1040 1.0 21.4 0.5 C8 A:AY41104 1.4 20.3 0.5 CZ A:TYR1040 2.0 22.1 0.5 C7 A:AY41104 2.3 20.6 0.5 C9 A:AY41104 2.4 19.3 0.5 CE2 A:TYR1040 2.4 22.6 0.5 O1 A:AY41104 2.8 18.3 0.5 CB A:TRP1034 3.2 16.5 1.0 CE1 A:TYR1040 3.2 23.4 0.5 CG A:GLN1005 3.3 16.7 1.0 C A:TRP1034 3.4 17.8 1.0 O A:TRP1034 3.5 18.9 1.0 C6 A:AY41104 3.6 21.3 0.5 CA A:GLN1005 3.6 17.0 1.0 N A:LYS1035 3.6 19.1 1.0 C4 A:AY41104 3.7 20.4 0.5 N A:GLN1005 3.8 16.0 1.0 CG1 A:VAL1004 3.8 17.9 1.0 CD2 A:TYR1040 3.8 24.6 0.5 CA A:TRP1034 4.0 17.3 1.0 O A:VAL1004 4.0 16.4 1.0 C A:VAL1004 4.0 15.9 1.0 CA A:LYS1035 4.0 19.9 1.0 CB A:GLN1005 4.0 18.6 1.0 C5 A:AY41104 4.1 20.3 0.5 CB A:ALA1038 4.4 28.9 0.5 CD1 A:TYR1040 4.4 24.2 0.5 CG A:TRP1034 4.4 16.7 1.0 CE3 A:TRP1034 4.5 16.3 1.0 CD A:GLN1005 4.5 18.6 1.0 CB A:VAL1004 4.6 15.7 1.0 CG A:TYR1040 4.6 25.8 0.5 NE2 A:GLN1005 4.6 19.6 1.0 F2 A:AY41104 4.7 24.1 0.5 CB A:LYS1035 4.8 22.4 1.0 O A:PHE1031 4.8 19.2 1.0 CD2 A:TRP1034 4.8 16.1 1.0 C A:GLN1005 4.9 18.7 1.0 C3 A:AY41104 4.9 22.2 0.5 CA A:VAL1004 5.0 16.6 1.0

Fluorine binding site 4 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1104 b:24.1 occ:0.53 F2 A:AY41104 0.0 24.1 0.5 CD1 A:TYR1040 1.0 24.2 0.5 CG A:TYR1040 1.2 25.8 0.5 C6 A:AY41104 1.4 21.3 0.5 CE1 A:TYR1040 2.0 23.4 0.5 CB A:TYR1040 2.1 28.1 0.5 CD2 A:TYR1040 2.2 24.6 0.5 C5 A:AY41104 2.3 20.3 0.5 C7 A:AY41104 2.4 20.6 0.5 CZ A:TYR1040 2.8 22.1 0.5 CE2 A:TYR1040 2.8 22.6 0.5 CD2 A:TYR1040 3.1 41.7 0.5 CE2 A:TYR1040 3.1 43.9 0.5 CA A:LYS1008 3.2 20.1 1.0 CB A:LYS1008 3.2 21.5 1.0 CA A:TYR1040 3.4 30.5 0.5 C8 A:AY41104 3.6 20.3 0.5 C4 A:AY41104 3.6 20.4 0.5 CG A:LYS1008 3.6 24.3 1.0 C A:LYS1008 3.7 20.1 1.0 C A:TYR1040 3.8 35.1 0.5 OXT A:TYR1040 3.8 39.1 0.5 O A:LYS1008 4.0 21.6 1.0 OH A:TYR1040 4.1 21.4 0.5 O A:HOH1368 4.1 46.4 1.0 CG A:TYR1040 4.1 39.4 0.5 C9 A:AY41104 4.1 19.3 0.5 N A:TYR1040 4.2 29.3 0.5 O A:PRO1009 4.2 22.4 1.0 CZ A:TYR1040 4.2 41.4 0.5 N A:PRO1009 4.3 19.2 1.0 N A:LYS1008 4.5 18.1 1.0 CD A:LYS1008 4.5 27.0 1.0 O A:TYR1040 4.6 37.6 0.5 F1 A:AY41104 4.7 23.3 0.5 CD A:PRO1009 4.7 18.8 1.0 CB A:TYR1040 4.8 36.9 0.5 C3 A:AY41104 4.8 22.2 0.5 OH A:TYR1040 4.8 45.5 0.5 CG A:LYS1035 4.9 27.6 1.0 CB A:ALA1038 4.9 28.9 0.5 CD1 A:TYR1040 4.9 39.6 0.5 CE1 A:TYR1040 5.0 41.3 0.5

Fluorine binding site 5 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1105 b:26.6 occ:0.40 F1 A:AY41105 0.0 26.6 0.4 C8 A:AY41105 1.4 20.7 0.4 C7 A:AY41105 2.3 20.5 0.4 C9 A:AY41105 2.4 20.6 0.4 O1 A:AY41105 2.7 26.3 0.4 C6 A:AY41105 3.6 20.1 0.4 O A:HOH1494 3.6 31.2 1.0 C4 A:AY41105 3.6 20.2 0.4 CB A:TRP1021 3.8 16.6 1.0 CD1 A:TRP1021 4.0 16.8 1.0 CG A:TRP1021 4.1 17.9 1.0 C5 A:AY41105 4.1 20.2 0.4 F2 A:AY41105 4.7 21.5 0.4 O A:HOH1375 4.7 35.8 1.0 C3 A:AY41105 4.9 20.4 0.4 NE1 A:TRP1021 5.0 17.7 1.0

Fluorine binding site 6 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of DCLRE1A in Complex with FMOPL000085A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1105 b:21.5 occ:0.40 F2 A:AY41105 0.0 21.5 0.4 C6 A:AY41105 1.4 20.1 0.4 C5 A:AY41105 2.4 20.2 0.4 C7 A:AY41105 2.4 20.5 0.4 O A:HOH1379 3.1 32.4 1.0 C8 A:AY41105 3.6 20.7 0.4 C4 A:AY41105 3.6 20.2 0.4 C9 A:AY41105 4.1 20.6 0.4 CB A:TRP1021 4.1 16.6 1.0 CE3 A:TRP1021 4.5 25.1 1.0 CG A:TRP1021 4.6 17.9 1.0 O A:TRP1021 4.7 18.1 1.0 F1 A:AY41105 4.7 26.6 0.4 CD2 A:TRP1021 4.7 21.2 1.0 CB A:SER1025 4.8 23.5 1.0 C3 A:AY41105 4.8 20.4 0.4 CA A:TRP1021 5.0 16.3 1.0

J.A.Newman, H.Aitkenhead, S.Y.Lee, K.Kupinska, N.Burgess-Brown, R.Tallon, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi. Pandda Analysis Group Deposition To Be Published.