Manganese in PDB 9g1i: Fragment Screening of Fosakp, Cryo Structure, Ground State

The structure of Fragment Screening of Fosakp, Cryo Structure, Ground State, PDB code: 9g1i 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)	54.24 / 1.10
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.05, 89.81, 44.94, 90, 90, 90
R / Rfree (%)	13.6 / 14.8

The binding sites of Manganese atom in the Fragment Screening of Fosakp, Cryo Structure, Ground State (pdb code 9g1i). 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, Ground State, PDB code: 9g1i:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Fragment Screening of Fosakp, Cryo Structure, Ground State


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, Ground State within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:8.8 occ:1.00 OE2 A:GLU98 2.0 12.2 1.0 OE1 A:GLU113 2.0 9.5 1.0 NE2 A:HIS67 2.1 8.6 1.0 NE2 B:HIS7 2.1 8.6 1.0 CD A:GLU98 2.8 14.5 1.0 O A:HOH303 2.9 13.8 1.0 CD A:GLU113 2.9 9.6 1.0 OE1 A:GLU98 3.0 16.7 1.0 CE1 B:HIS7 3.0 8.4 1.0 CD2 A:HIS67 3.1 8.4 1.0 CE1 A:HIS67 3.1 8.0 1.0 HE1 B:HIS7 3.1 10.1 1.0 CD2 B:HIS7 3.2 8.7 1.0 OE2 A:GLU113 3.2 10.0 1.0 HD2 A:HIS67 3.2 10.0 1.0 HE1 A:HIS67 3.3 9.5 1.0 HE1 A:TYR103 3.4 11.9 1.0 HD2 B:HIS7 3.4 10.5 1.0 HB2 A:ALA69 3.6 9.9 1.0 HG1 B:THR9 3.6 10.3 1.0 OG1 B:THR9 4.1 8.6 1.0 ND1 B:HIS7 4.2 8.1 1.0 CG A:GLU98 4.2 14.5 1.0 ND1 A:HIS67 4.2 7.9 1.0 CG A:HIS67 4.2 7.8 1.0 CE1 A:TYR103 4.2 9.9 1.0 CG B:HIS7 4.3 8.5 1.0 OH A:TYR103 4.3 12.6 1.0 CG A:GLU113 4.3 9.1 1.0 HG3 A:GLU98 4.3 17.4 1.0 HB3 A:GLU113 4.4 10.6 1.0 CB A:ALA69 4.4 8.3 1.0 HB2 A:GLU113 4.5 10.6 1.0 HG2 A:GLU98 4.6 17.4 1.0 HG A:SER101 4.6 14.4 1.0 HB3 A:ALA69 4.6 9.9 1.0 CB A:GLU113 4.7 8.8 1.0 HB1 A:ALA69 4.7 9.9 1.0 HB B:THR9 4.7 9.3 1.0 HH A:TYR65 4.8 26.7 1.0 CZ A:TYR103 4.8 11.1 1.0 HG3 A:GLU113 4.8 10.9 1.0 HG2 A:GLU113 4.9 10.9 1.0 HD1 B:HIS7 4.9 9.7 1.0 CB B:THR9 5.0 7.7 1.0

Manganese binding site 2 out of 2 in the Fragment Screening of Fosakp, Cryo Structure, Ground State


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, Ground State within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn201 b:9.3 occ:1.00 OE1 B:GLU113 2.1 8.6 1.0 NE2 B:HIS67 2.2 8.5 1.0 NE2 A:HIS7 2.2 8.6 1.0 O B:HOH371 2.3 13.5 1.0 O B:HOH320 2.3 12.7 1.0 O A:HOH397 2.4 13.0 1.0 CE1 A:HIS7 3.1 7.8 1.0 CD B:GLU113 3.1 8.8 1.0 CE1 B:HIS67 3.1 7.9 1.0 CD2 B:HIS67 3.2 7.6 1.0 HE1 A:HIS7 3.2 9.4 1.0 CD2 A:HIS7 3.2 8.4 1.0 HE1 B:HIS67 3.3 9.5 1.0 HD2 B:HIS67 3.4 9.1 1.0 HE1 B:TYR103 3.4 12.5 1.0 OE2 B:GLU113 3.4 9.6 1.0 HD2 A:HIS7 3.5 10.0 1.0 HB2 B:ALA69 3.7 9.7 1.0 O B:HOH464 3.9 19.8 1.0 HG1 A:THR9 3.9 10.4 1.0 OG1 A:THR9 4.1 8.7 1.0 OH B:TYR103 4.2 12.6 1.0 ND1 A:HIS7 4.2 8.2 1.0 ND1 B:HIS67 4.3 8.0 1.0 CE1 B:TYR103 4.3 10.4 1.0 CG B:HIS67 4.3 7.8 1.0 CG A:HIS7 4.4 8.2 1.0 HH B:TYR65 4.5 15.6 1.0 CG B:GLU113 4.5 8.5 1.0 HB3 B:GLU113 4.5 10.1 1.0 HB2 B:GLU113 4.6 10.1 1.0 CB B:ALA69 4.6 8.1 1.0 O B:HOH382 4.6 26.7 0.4 O B:HOH305 4.7 18.1 1.0 HB A:THR9 4.7 9.5 1.0 HB3 B:ALA69 4.8 9.7 1.0 OH B:TYR65 4.8 13.0 1.0 CZ B:TYR103 4.8 10.9 1.0 CB B:GLU113 4.8 8.4 1.0 HB1 B:ALA69 4.8 9.7 1.0 HH B:TYR103 4.9 15.1 1.0 HG3 B:GLU113 4.9 10.3 1.0 CB A:THR9 5.0 7.9 1.0 HD1 A:HIS7 5.0 9.9 1.0

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