Manganese in PDB 9g1g: Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry G08

The structure of Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry G08, PDB code: 9g1g 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)	45.51 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.42, 91.03, 45.28, 90, 90, 90
R / Rfree (%)	15.2 / 19

The binding sites of Manganese atom in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry G08 (pdb code 9g1g). 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 G08, PDB code: 9g1g:
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 G08


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 G08 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:11.2 occ:1.00 OE2 A:GLU98 1.9 16.7 0.5 OE1 A:GLU113 2.0 13.8 1.0 NE2 A:HIS67 2.1 11.1 1.0 NE2 B:HIS7 2.1 11.4 1.0 OE2 A:GLU98 2.2 16.4 0.5 OE1 A:GLU98 2.7 16.1 0.5 CD A:GLU98 2.7 17.2 0.5 CD A:GLU98 2.8 16.5 0.5 CD A:GLU113 2.9 12.6 1.0 O A:HOH301 3.0 16.0 1.0 OE1 A:GLU98 3.0 15.9 0.5 CE1 B:HIS7 3.0 11.9 1.0 CD2 A:HIS67 3.0 11.8 1.0 HE1 B:HIS7 3.1 14.3 1.0 CE1 A:HIS67 3.1 10.0 1.0 OE2 A:GLU113 3.2 13.9 1.0 HD2 A:HIS67 3.2 14.1 1.0 CD2 B:HIS7 3.2 11.3 1.0 HE1 A:HIS67 3.3 12.0 1.0 HG1 B:THR9 3.4 13.5 1.0 HE1 A:TYR103 3.4 18.0 1.0 HD2 B:HIS7 3.5 13.6 1.0 HB2 A:ALA69 3.6 15.7 1.0 OG1 B:THR9 4.1 11.2 1.0 ND1 B:HIS7 4.2 12.3 1.0 CG A:GLU98 4.2 15.9 0.5 HH A:TYR65 4.2 43.4 0.5 CG A:HIS67 4.2 10.7 1.0 CG A:GLU98 4.2 18.8 0.5 ND1 A:HIS67 4.2 10.7 1.0 HD21 A:LEU94 4.3 30.0 0.5 CE1 A:TYR103 4.3 15.0 1.0 HG3 A:GLU98 4.3 19.1 0.5 CG B:HIS7 4.3 11.9 1.0 CG A:GLU113 4.3 12.4 1.0 HD22 A:LEU94 4.3 30.0 0.5 OH A:TYR103 4.4 18.8 1.0 HB3 A:GLU113 4.4 14.4 1.0 HB2 A:GLU113 4.5 14.4 1.0 HG3 A:GLU98 4.5 22.5 0.5 CB A:ALA69 4.5 13.1 1.0 HG2 A:GLU98 4.6 19.1 0.5 HG2 A:GLU98 4.6 22.5 0.5 HB3 A:ALA69 4.6 15.7 1.0 CB A:GLU113 4.7 12.0 1.0 HG A:SER101 4.7 22.1 1.0 CD2 A:LEU94 4.7 25.0 0.5 HG3 A:GLU113 4.7 14.9 1.0 HB1 A:ALA69 4.8 15.7 1.0 HB B:THR9 4.8 11.6 1.0 CZ A:TYR103 4.8 15.7 1.0 HG2 A:GLU113 4.9 14.9 1.0 HD1 B:HIS7 4.9 14.8 1.0

Manganese binding site 2 out of 2 in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry G08


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 G08 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn202 b:11.8 occ:1.00 OE1 B:GLU113 2.1 12.4 1.0 O B:HOH353 2.1 26.3 1.0 NE2 B:HIS67 2.1 10.3 1.0 NE2 A:HIS7 2.1 10.3 1.0 O B:HOH308 2.4 25.9 1.0 O A:HOH370 2.6 14.1 1.0 CE1 A:HIS7 3.0 11.2 1.0 CE1 B:HIS67 3.1 9.0 1.0 CD B:GLU113 3.1 11.2 1.0 HE1 A:HIS7 3.1 13.4 1.0 CD2 B:HIS67 3.1 10.1 1.0 CD2 A:HIS7 3.2 10.6 1.0 HE1 B:HIS67 3.2 10.8 1.0 HD2 B:HIS67 3.3 12.1 1.0 HG1 A:THR9 3.4 13.9 1.0 OE2 B:GLU113 3.4 11.7 1.0 HD2 A:HIS7 3.5 12.8 1.0 HE1 B:TYR103 3.5 16.5 1.0 HB2 B:ALA69 3.7 11.0 1.0 OG1 A:THR9 4.0 11.6 1.0 O B:HOH400 4.0 42.0 1.0 ND1 A:HIS7 4.2 9.9 1.0 ND1 B:HIS67 4.2 9.7 1.0 CG B:HIS67 4.3 9.5 1.0 CG A:HIS7 4.3 9.7 1.0 OH B:TYR103 4.3 19.1 1.0 CE1 B:TYR103 4.3 13.8 1.0 CG B:GLU113 4.4 10.6 1.0 HB3 B:GLU113 4.5 12.4 1.0 HB2 B:GLU113 4.5 12.4 1.0 HH B:TYR65 4.5 24.6 1.0 CB B:ALA69 4.6 9.2 1.0 HB A:THR9 4.7 12.4 1.0 HB3 B:ALA69 4.7 11.0 1.0 CB B:GLU113 4.7 10.3 1.0 CZ B:TYR103 4.9 15.5 1.0 CB A:THR9 4.9 10.4 1.0 HB1 B:ALA69 4.9 11.0 1.0 HG3 B:GLU113 4.9 12.7 1.0 HD1 A:HIS7 4.9 11.9 1.0 OH B:TYR65 5.0 20.5 1.0 HD1 B:HIS67 5.0 11.6 1.0 HH B:TYR103 5.0 22.9 1.0 HG21 A:THR9 5.0 14.4 1.0

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