Manganese in PDB 9g1l: Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry A12

The structure of Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry A12, PDB code: 9g1l 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)	54.20 / 1.27
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.986, 89.789, 44.934, 90, 90, 90
R / Rfree (%)	14.6 / 17.3

The binding sites of Manganese atom in the Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry A12 (pdb code 9g1l). 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 A12, PDB code: 9g1l:
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 A12


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 A12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:10.8 occ:1.00 OE2 A:GLU98 2.0 16.2 1.0 OE1 A:GLU113 2.1 12.0 1.0 NE2 B:HIS7 2.1 10.6 1.0 NE2 A:HIS67 2.1 10.5 1.0 CD A:GLU98 2.8 18.3 1.0 OE1 A:GLU98 2.9 20.9 1.0 CD A:GLU113 3.0 11.7 1.0 CE1 B:HIS7 3.0 10.4 1.0 O A:HOH304 3.1 15.6 1.0 CD2 A:HIS67 3.1 9.9 1.0 CE1 A:HIS67 3.1 10.6 1.0 HE1 B:HIS7 3.1 12.5 1.0 CD2 B:HIS7 3.2 10.8 1.0 OE2 A:GLU113 3.2 12.9 1.0 HD2 A:HIS67 3.2 11.9 1.0 HE1 A:HIS67 3.3 12.7 1.0 HE1 A:TYR103 3.4 14.9 1.0 HD2 B:HIS7 3.4 13.0 1.0 HH A:TYR103 3.5 19.1 1.0 HG1 B:THR9 3.5 13.3 1.0 HB2 A:ALA69 3.6 12.1 1.0 OG1 B:THR9 4.1 11.1 1.0 CG A:GLU98 4.2 17.1 1.0 ND1 B:HIS7 4.2 10.3 1.0 ND1 A:HIS67 4.2 9.9 1.0 CG A:HIS67 4.2 9.5 1.0 CE1 A:TYR103 4.2 12.4 1.0 HG3 A:GLU98 4.3 20.6 1.0 CG B:HIS7 4.3 10.3 1.0 OH A:TYR103 4.3 15.9 1.0 CG A:GLU113 4.4 11.4 1.0 HB3 A:GLU113 4.4 12.7 1.0 CB A:ALA69 4.4 10.1 1.0 HB2 A:GLU113 4.5 12.7 1.0 HG2 A:GLU98 4.5 20.6 1.0 HB3 A:ALA69 4.6 12.1 1.0 HG A:SER101 4.7 18.0 1.0 HB1 A:ALA69 4.7 12.1 1.0 HB B:THR9 4.7 12.7 1.0 CB A:GLU113 4.7 10.6 1.0 HH A:TYR65 4.7 30.7 1.0 CZ A:TYR103 4.8 14.0 1.0 HG3 A:GLU113 4.8 13.7 1.0 HD1 B:HIS7 4.9 12.4 1.0 HG2 A:GLU113 5.0 13.7 1.0 CB B:THR9 5.0 10.6 1.0

Manganese binding site 2 out of 2 in the Fragment Screening of Fosakp, Cryo Structure in Complex with Fragment F2X-Entry A12


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 A12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn201 b:12.0 occ:1.00 OE1 B:GLU113 2.1 10.9 1.0 NE2 A:HIS7 2.2 11.1 1.0 NE2 B:HIS67 2.2 10.0 1.0 O A:HOH348 2.2 15.7 1.0 O1 A:TJ1202 2.3 20.3 0.4 O B:HOH316 2.3 16.6 1.0 O A:HOH392 2.4 11.1 0.6 CE1 A:HIS7 3.1 10.4 1.0 CD B:GLU113 3.1 11.2 1.0 CE1 B:HIS67 3.1 10.2 1.0 HE1 A:HIS7 3.2 12.4 1.0 C4 A:TJ1202 3.2 18.2 0.4 CD2 B:HIS67 3.2 9.2 1.0 CD2 A:HIS7 3.3 11.6 1.0 HE1 B:HIS67 3.3 12.2 1.0 HG1 A:THR9 3.3 12.4 1.0 OE2 B:GLU113 3.4 11.4 1.0 HD2 B:HIS67 3.4 11.0 1.0 HE1 B:TYR103 3.4 16.2 1.0 HD2 A:HIS7 3.5 13.9 1.0 HB2 B:ALA69 3.7 12.2 1.0 HH B:TYR65 3.8 20.6 0.4 O B:HOH454 3.9 27.6 0.6 O A:TJ1202 3.9 16.6 0.4 OG1 A:THR9 4.1 10.3 1.0 N A:TJ1202 4.2 19.4 0.4 ND1 A:HIS7 4.2 10.4 1.0 CE1 B:TYR103 4.3 13.5 1.0 ND1 B:HIS67 4.3 9.8 1.0 OH B:TYR103 4.3 15.7 1.0 CG B:HIS67 4.3 10.3 1.0 CG A:HIS7 4.4 10.7 1.0 H1 A:TJ1202 4.4 23.3 0.4 CG B:GLU113 4.5 11.1 1.0 HH B:TYR65 4.5 20.9 0.6 HB3 B:GLU113 4.5 12.1 1.0 HB2 B:GLU113 4.6 12.1 1.0 CB B:ALA69 4.6 10.2 1.0 OH B:TYR65 4.6 17.2 0.4 O B:HOH318 4.6 22.4 1.0 HB A:THR9 4.7 12.2 1.0 HB3 B:ALA69 4.8 12.2 1.0 OH B:TYR65 4.8 17.4 0.6 CB B:GLU113 4.8 10.1 1.0 CZ B:TYR103 4.8 13.7 1.0 HB1 B:ALA69 4.9 12.2 1.0 CB A:THR9 4.9 10.2 1.0 HG3 B:GLU113 4.9 13.3 1.0 HD1 A:HIS7 5.0 12.5 1.0

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