Manganese in PDB 9g1n: Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry E04

The structure of Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry E04, PDB code: 9g1n 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)	54.03 / 1.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.786, 89.477, 44.891, 90, 90, 90
R / Rfree (%)	14.1 / 16.7

The binding sites of Manganese atom in the Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry E04 (pdb code 9g1n). 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, Cryo Structure in Complex with Fragment F2X-Entry E04, PDB code: 9g1n:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry E04


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, Cryo Structure in Complex with Fragment F2X-Entry E04 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:9.2 occ:1.00 OE1 A:GLU113 2.0 10.3 1.0 OE2 A:GLU98 2.0 14.3 1.0 NE2 A:HIS67 2.1 8.2 1.0 NE2 B:HIS7 2.1 9.8 1.0 CD A:GLU98 2.8 16.2 1.0 OE1 A:GLU98 2.9 18.9 1.0 CD A:GLU113 3.0 9.5 1.0 O A:HOH304 3.0 13.2 1.0 CE1 B:HIS7 3.0 8.2 1.0 CD2 A:HIS67 3.0 7.9 1.0 HE1 B:HIS7 3.1 9.8 1.0 CE1 A:HIS67 3.1 7.5 1.0 CD2 B:HIS7 3.2 8.9 1.0 HD2 A:HIS67 3.2 9.5 1.0 OE2 A:GLU113 3.2 10.0 1.0 HE1 A:HIS67 3.3 9.1 1.0 HE1 A:TYR103 3.4 12.3 1.0 HD2 B:HIS7 3.4 10.7 1.0 HG1 B:THR9 3.5 10.6 1.0 HH A:TYR103 3.5 16.5 1.0 HB2 A:ALA69 3.6 8.8 1.0 OG1 B:THR9 4.0 8.8 1.0 ND1 B:HIS7 4.2 7.9 1.0 CG A:GLU98 4.2 15.6 1.0 CG A:HIS67 4.2 8.3 1.0 ND1 A:HIS67 4.2 7.7 1.0 CE1 A:TYR103 4.3 10.3 1.0 CG B:HIS7 4.3 8.0 1.0 HG3 A:GLU98 4.3 18.7 1.0 CG A:GLU113 4.4 9.0 1.0 OH A:TYR103 4.4 13.8 1.0 HB3 A:GLU113 4.4 10.7 1.0 CB A:ALA69 4.5 7.3 1.0 HB2 A:GLU113 4.5 10.7 1.0 HG2 A:GLU98 4.6 18.7 1.0 HG A:SER101 4.6 15.6 1.0 HB3 A:ALA69 4.7 8.8 1.0 CB A:GLU113 4.7 8.9 1.0 HB B:THR9 4.7 9.0 1.0 HB1 A:ALA69 4.7 8.8 1.0 HG3 A:GLU113 4.8 10.8 1.0 CZ A:TYR103 4.8 11.8 1.0 HH A:TYR65 4.9 27.6 1.0 HD1 B:HIS7 4.9 9.4 1.0 HG2 A:GLU113 4.9 10.8 1.0 CB B:THR9 5.0 7.5 1.0

Manganese binding site 2 out of 2 in the Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry E04


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, Cryo Structure in Complex with Fragment F2X-Entry E04 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn201 b:9.4 occ:1.00 OE1 B:GLU113 2.1 8.7 1.0 NE2 B:HIS67 2.2 8.3 1.0 NE2 A:HIS7 2.2 8.7 1.0 O B:HOH377 2.2 13.6 1.0 O B:HOH321 2.3 14.7 1.0 O A:HOH373 2.3 14.0 1.0 CE1 A:HIS7 3.1 7.6 1.0 CD B:GLU113 3.1 8.6 1.0 CE1 B:HIS67 3.1 8.0 1.0 CD2 B:HIS67 3.2 7.2 1.0 HE1 A:HIS7 3.2 9.2 1.0 CD2 A:HIS7 3.3 8.9 1.0 HE1 B:HIS67 3.3 9.7 1.0 HD2 B:HIS67 3.3 8.6 1.0 HG1 A:THR9 3.4 10.2 1.0 OE2 B:GLU113 3.4 10.0 1.0 HE1 B:TYR103 3.4 13.1 1.0 HD2 A:HIS7 3.5 10.6 1.0 O A:HOH463 3.6 18.4 1.0 HB2 B:ALA69 3.7 9.4 1.0 OG1 A:THR9 4.1 8.5 1.0 ND1 B:HIS67 4.2 8.2 1.0 OH B:TYR103 4.2 12.9 1.0 ND1 A:HIS7 4.3 8.5 1.0 CE1 B:TYR103 4.3 10.9 1.0 CG B:HIS67 4.3 7.3 1.0 CG A:HIS7 4.4 8.4 1.0 CG B:GLU113 4.5 8.3 1.0 HH B:TYR65 4.5 17.1 1.0 HB3 B:GLU113 4.5 9.4 1.0 HB2 B:GLU113 4.6 9.4 1.0 CB B:ALA69 4.6 7.8 1.0 O B:HOH305 4.6 18.1 1.0 HB A:THR9 4.7 9.6 1.0 OH B:TYR65 4.8 14.2 1.0 CZ B:TYR103 4.8 10.8 1.0 CB B:GLU113 4.8 7.8 1.0 HB1 B:ALA69 4.8 9.4 1.0 HB3 B:ALA69 4.8 9.4 1.0 HH B:TYR103 4.9 15.5 1.0 CB A:THR9 4.9 8.0 1.0 HG3 B:GLU113 5.0 9.9 1.0

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