Manganese in PDB 9g1d: Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E04

The structure of Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E04, PDB code: 9g1d 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)	56.49 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.73, 91.65, 45.34, 90, 90, 90
R / Rfree (%)	17.4 / 20

The binding sites of Manganese atom in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry E04 (pdb code 9g1d). 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 E04, PDB code: 9g1d:
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 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, Room-Temperature Structure in Complex with Fragment F2X-Entry E04 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:13.2 occ:1.00 OE2 A:GLU98 2.1 21.2 1.0 OE1 A:GLU113 2.1 16.1 1.0 NE2 A:HIS67 2.1 11.9 1.0 NE2 B:HIS7 2.1 14.3 1.0 CD A:GLU98 2.8 22.9 1.0 OE1 A:GLU98 2.9 27.6 1.0 O A:HOH301 2.9 19.0 1.0 CD A:GLU113 3.0 14.9 1.0 CE1 B:HIS7 3.0 13.5 1.0 CD2 A:HIS67 3.1 12.1 1.0 HE1 B:HIS7 3.1 16.2 1.0 CE1 A:HIS67 3.1 12.3 1.0 OE2 A:GLU113 3.2 15.6 1.0 HD2 A:HIS67 3.2 14.5 1.0 CD2 B:HIS7 3.2 13.8 1.0 HG1 B:THR9 3.3 18.7 1.0 HE1 A:HIS67 3.3 14.8 1.0 HE1 A:TYR103 3.5 21.6 1.0 HD2 B:HIS7 3.5 16.5 1.0 HB2 A:ALA69 3.6 18.3 1.0 HH A:TYR103 3.6 25.6 1.0 HD22 A:LEU94 4.0 39.3 1.0 OG1 B:THR9 4.1 15.6 1.0 ND1 B:HIS7 4.2 13.2 1.0 CG A:GLU98 4.2 22.9 1.0 ND1 A:HIS67 4.2 12.9 1.0 CG A:HIS67 4.3 11.9 1.0 CE1 A:TYR103 4.3 17.9 1.0 CG B:HIS7 4.3 13.8 1.0 CG A:GLU113 4.3 14.1 1.0 HG3 A:GLU98 4.3 27.5 1.0 HD21 A:LEU94 4.4 39.3 1.0 OH A:TYR103 4.5 21.3 1.0 HB3 A:GLU113 4.5 16.9 1.0 CB A:ALA69 4.5 15.2 1.0 HB2 A:GLU113 4.5 16.9 1.0 CD2 A:LEU94 4.6 32.7 1.0 HG2 A:GLU98 4.6 27.5 1.0 HB3 A:ALA69 4.6 18.3 1.0 HG A:SER101 4.7 23.7 1.0 CB A:GLU113 4.7 14.1 1.0 HB1 A:ALA69 4.8 18.3 1.0 HD23 A:LEU94 4.8 39.3 1.0 HG3 A:GLU113 4.8 16.9 1.0 HB B:THR9 4.8 16.9 1.0 HG2 A:GLU113 4.9 16.9 1.0 CZ A:TYR103 4.9 19.1 1.0 HD1 B:HIS7 5.0 15.9 1.0

Manganese binding site 2 out of 2 in the Fragment Screening of Fosakp, Room-Temperature 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, Room-Temperature Structure in Complex with Fragment F2X-Entry E04 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn202 b:13.9 occ:1.00 OE1 B:GLU113 2.1 13.7 1.0 O B:HOH376 2.1 22.2 1.0 NE2 A:HIS7 2.2 13.1 1.0 NE2 B:HIS67 2.2 12.9 1.0 O B:HOH308 2.3 26.7 1.0 O A:HOH376 2.6 14.8 1.0 CE1 A:HIS7 3.0 13.2 1.0 CD B:GLU113 3.1 14.3 1.0 CE1 B:HIS67 3.1 12.2 1.0 HE1 A:HIS7 3.1 15.8 1.0 CD2 B:HIS67 3.2 12.4 1.0 CD2 A:HIS7 3.2 13.4 1.0 HE1 B:HIS67 3.3 14.6 1.0 HD2 B:HIS67 3.3 14.9 1.0 OE2 B:GLU113 3.4 14.7 1.0 HD2 A:HIS7 3.5 16.1 1.0 HE1 B:TYR103 3.5 20.7 1.0 HG1 A:THR9 3.5 16.9 1.0 HB2 B:ALA69 3.7 15.3 1.0 OG1 A:THR9 4.0 14.1 1.0 ND1 A:HIS7 4.2 12.8 1.0 ND1 B:HIS67 4.3 11.9 1.0 CG B:HIS67 4.3 11.8 1.0 CG A:HIS7 4.3 12.0 1.0 CE1 B:TYR103 4.4 17.2 1.0 OH B:TYR103 4.4 20.2 1.0 CG B:GLU113 4.4 14.1 1.0 HB3 B:GLU113 4.5 16.8 1.0 HB2 B:GLU113 4.6 16.8 1.0 CB B:ALA69 4.6 12.8 1.0 HH B:TYR65 4.6 27.2 1.0 HB A:THR9 4.7 16.1 1.0 HB3 B:ALA69 4.7 15.3 1.0 CB B:GLU113 4.8 14.0 1.0 HB1 B:ALA69 4.8 15.3 1.0 CZ B:TYR103 4.9 18.3 1.0 HG3 B:GLU113 4.9 17.0 1.0 CB A:THR9 4.9 13.4 1.0 HD1 A:HIS7 5.0 15.4 1.0 HG2 B:GLU113 5.0 17.0 1.0

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