Manganese in PDB 9g1e: Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07

The structure of Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07, PDB code: 9g1e was solved by S.Guenther, M.Galchenkova, P.Fischer, P.Y.A.Reinke, S.Falke, S.Thekkuveedu, A.C.Rodrigues, J.Senst, A.Meents, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.44 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.35, 90.88, 45.3, 90, 90, 90
R / Rfree (%)	14.7 / 18.2

The binding sites of Manganese atom in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07 (pdb code 9g1e). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07, PDB code: 9g1e:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:11.1 occ:1.00 OE2 A:GLU98 1.9 13.5 0.5 OE1 A:GLU113 2.0 12.9 1.0 NE2 A:HIS67 2.1 11.7 1.0 NE2 B:HIS7 2.1 11.4 1.0 OE2 A:GLU98 2.2 16.0 0.5 OE1 A:GLU98 2.7 18.3 0.5 CD A:GLU98 2.8 17.8 0.5 CD A:GLU98 2.8 14.8 0.5 CD A:GLU113 2.9 12.2 1.0 O A:HOH302 3.0 15.7 1.0 OE1 A:GLU98 3.0 15.3 0.5 CE1 B:HIS7 3.0 11.4 1.0 HE1 B:HIS7 3.1 13.7 1.0 CD2 A:HIS67 3.1 10.9 1.0 CE1 A:HIS67 3.1 11.2 1.0 OE2 A:GLU113 3.2 14.3 1.0 HD2 A:HIS67 3.2 13.1 1.0 CD2 B:HIS7 3.2 10.0 1.0 HE1 A:HIS67 3.3 13.5 1.0 HE1 A:TYR103 3.4 16.8 1.0 HD2 B:HIS7 3.5 11.9 1.0 HG1 B:THR9 3.6 14.4 1.0 HB2 A:ALA69 3.6 13.8 1.0 HD22 A:LEU94 4.1 23.2 0.5 OG1 B:THR9 4.1 12.0 1.0 ND1 B:HIS7 4.2 10.8 1.0 CG A:GLU98 4.2 15.2 0.5 HH22 A:ARG96 4.2 63.0 0.5 ND1 A:HIS67 4.2 11.6 1.0 CG A:GLU98 4.3 17.6 0.5 CG A:HIS67 4.3 9.9 1.0 HG3 A:GLU98 4.3 18.2 0.5 CG B:HIS7 4.3 10.1 1.0 CE1 A:TYR103 4.3 14.0 1.0 CG A:GLU113 4.3 11.0 1.0 OH A:TYR103 4.4 20.1 1.0 HB3 A:GLU113 4.4 14.2 1.0 CB A:ALA69 4.5 11.5 1.0 HG3 A:GLU98 4.5 21.1 0.5 HB2 A:GLU113 4.5 14.2 1.0 HH A:TYR65 4.5 48.4 0.5 HG2 A:GLU98 4.6 18.2 0.5 HG2 A:GLU98 4.6 21.1 0.5 HG A:SER101 4.6 20.6 1.0 HB3 A:ALA69 4.6 13.8 1.0 CB A:GLU113 4.7 11.9 1.0 HD21 A:LEU94 4.7 23.2 0.5 CD2 A:LEU94 4.8 19.3 0.5 HB B:THR9 4.8 11.3 1.0 HG3 A:GLU113 4.8 13.2 1.0 HB1 A:ALA69 4.8 13.8 1.0 HE A:ARG96 4.9 60.0 0.5 CZ A:TYR103 4.9 16.1 1.0 HG2 A:GLU113 4.9 13.2 1.0 HD23 A:LEU94 4.9 23.2 0.5 OH A:TYR65 4.9 40.4 0.5 HD1 B:HIS7 4.9 13.0 1.0

Manganese binding site 2 out of 2 in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E07 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn202 b:10.8 occ:1.00 O B:HOH377 2.0 25.4 1.0 OE1 B:GLU113 2.1 11.8 1.0 NE2 B:HIS67 2.2 10.6 1.0 NE2 A:HIS7 2.2 9.8 1.0 O B:HOH321 2.3 23.6 1.0 O A:HOH372 2.6 14.8 1.0 CE1 A:HIS7 3.1 10.0 1.0 CD B:GLU113 3.1 11.8 1.0 CE1 B:HIS67 3.1 10.2 1.0 HE1 A:HIS7 3.2 12.0 1.0 CD2 B:HIS67 3.2 10.3 1.0 CD2 A:HIS7 3.3 9.5 1.0 HE1 B:HIS67 3.3 12.2 1.0 HD2 B:HIS67 3.3 12.3 1.0 OE2 B:GLU113 3.4 13.0 1.0 HD2 A:HIS7 3.5 11.4 1.0 HE1 B:TYR103 3.6 18.1 1.0 HG1 A:THR9 3.7 13.5 1.0 HB2 B:ALA69 3.7 11.9 1.0 OG1 A:THR9 4.0 11.2 1.0 ND1 A:HIS7 4.2 9.0 1.0 ND1 B:HIS67 4.3 10.7 1.0 CG B:HIS67 4.3 10.1 1.0 CG A:HIS7 4.3 8.4 1.0 OH B:TYR103 4.4 18.0 1.0 CE1 B:TYR103 4.4 15.1 1.0 CG B:GLU113 4.5 11.1 1.0 HB3 B:GLU113 4.5 12.8 1.0 HB2 B:GLU113 4.6 12.8 1.0 CB B:ALA69 4.6 9.9 1.0 HB A:THR9 4.7 12.5 1.0 HH B:TYR65 4.7 24.6 1.0 HB3 B:ALA69 4.7 11.9 1.0 CB B:GLU113 4.8 10.6 1.0 HB1 B:ALA69 4.9 11.9 1.0 CZ B:TYR103 4.9 14.4 1.0 CB A:THR9 4.9 10.4 1.0 HG3 B:GLU113 4.9 13.3 1.0 HG21 A:THR9 5.0 14.8 1.0 HD1 A:HIS7 5.0 10.8 1.0

S.Guenther, A.Meents. Room Temperature X-Ray Fragment Screening with Serial Crystallography To Be Published.