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Manganese in PDB 9g1c: Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry A12

Protein crystallography data

The structure of Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry A12, PDB code: 9g1c 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) 45.85 / 1.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.84, 91.69, 45.26, 90, 90, 90
R / Rfree (%) 15.2 / 18

Manganese Binding Sites:

The binding sites of Manganese atom in the Fragment Screening of Fosakp, Room-Temperature Structure in Complex with Fragment F2X-Entry A12 (pdb code 9g1c). 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 A12, PDB code: 9g1c:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 9g1c

Go back to Manganese Binding Sites List in 9g1c
Manganese binding site 1 out of 2 in the Fragment Screening of Fosakp, Room-Temperature 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, Room-Temperature Structure in Complex with Fragment F2X-Entry A12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn202

b:11.3
occ:1.00
OE1 A:GLU113 2.0 12.7 1.0
OE2 A:GLU98 2.1 19.7 1.0
NE2 B:HIS7 2.1 12.5 1.0
NE2 A:HIS67 2.1 10.1 1.0
CD A:GLU98 2.8 22.5 1.0
OE1 A:GLU98 2.9 28.6 1.0
O A:HOH301 2.9 22.3 1.0
CD A:GLU113 2.9 13.2 1.0
CE1 B:HIS7 3.0 11.7 1.0
CD2 A:HIS67 3.1 10.4 1.0
HE1 B:HIS7 3.1 14.1 1.0
CE1 A:HIS67 3.2 9.8 1.0
HD2 A:HIS67 3.2 12.5 1.0
OE2 A:GLU113 3.2 15.2 1.0
CD2 B:HIS7 3.2 11.2 1.0
HE1 A:HIS67 3.4 11.8 1.0
HG1 B:THR9 3.5 15.5 1.0
HE1 A:TYR103 3.5 19.3 1.0
HD2 B:HIS7 3.5 13.5 1.0
HH A:TYR103 3.6 22.8 1.0
HB2 A:ALA69 3.6 13.4 1.0
HD22 A:LEU94 4.0 41.2 1.0
OG1 B:THR9 4.1 12.9 1.0
ND1 B:HIS7 4.2 11.7 1.0
CG A:GLU98 4.2 22.5 1.0
CG A:HIS67 4.2 10.2 1.0
ND1 A:HIS67 4.3 11.6 1.0
HG3 A:GLU98 4.3 27.0 1.0
CG B:HIS7 4.3 11.7 1.0
CE1 A:TYR103 4.3 16.1 1.0
CG A:GLU113 4.3 12.4 1.0
OH A:TYR103 4.4 19.0 1.0
HB3 A:GLU113 4.4 14.1 1.0
HB2 A:GLU113 4.5 14.1 1.0
CB A:ALA69 4.5 11.2 1.0
HD21 A:LEU94 4.5 41.2 1.0
HG2 A:GLU98 4.6 27.0 1.0
HG A:SER101 4.6 22.2 1.0
CD2 A:LEU94 4.6 34.3 1.0
CB A:GLU113 4.7 11.8 1.0
HB3 A:ALA69 4.7 13.4 1.0
HB1 A:ALA69 4.7 13.4 1.0
HB B:THR9 4.8 13.4 1.0
HG3 A:GLU113 4.8 14.9 1.0
CZ A:TYR103 4.9 16.5 1.0
HD23 A:LEU94 4.9 41.2 1.0
HG2 A:GLU113 4.9 14.9 1.0
HD1 B:HIS7 4.9 14.0 1.0

Manganese binding site 2 out of 2 in 9g1c

Go back to Manganese Binding Sites List in 9g1c
Manganese binding site 2 out of 2 in the Fragment Screening of Fosakp, Room-Temperature 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, Room-Temperature Structure in Complex with Fragment F2X-Entry A12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn201

b:11.8
occ:1.00
OE1 B:GLU113 2.1 11.0 1.0
NE2 A:HIS7 2.2 11.6 1.0
NE2 B:HIS67 2.2 11.2 1.0
O B:HOH362 2.2 22.6 1.0
O1 A:TJ1201 2.3 19.2 0.2
O B:HOH325 2.4 25.1 1.0
O A:HOH378 2.5 14.4 0.8
CE1 A:HIS7 3.0 12.9 1.0
CD B:GLU113 3.1 11.9 1.0
CE1 B:HIS67 3.1 9.4 1.0
HE1 A:HIS7 3.1 15.4 1.0
CD2 B:HIS67 3.2 10.6 1.0
C4 A:TJ1201 3.2 18.9 0.2
CD2 A:HIS7 3.2 11.8 1.0
HE1 B:HIS67 3.3 11.2 1.0
OE2 B:GLU113 3.4 12.2 1.0
HD2 B:HIS67 3.4 12.7 1.0
HD2 A:HIS7 3.5 14.2 1.0
HG1 A:THR9 3.5 15.0 1.0
HE1 B:TYR103 3.5 17.4 1.0
HB2 B:ALA69 3.7 12.4 1.0
O B:HOH416 3.9 38.6 0.8
O A:TJ1201 4.0 19.9 0.2
OG1 A:THR9 4.0 12.5 1.0
N A:TJ1201 4.2 19.4 0.2
ND1 A:HIS7 4.2 10.2 1.0
ND1 B:HIS67 4.3 9.6 1.0
H1 A:TJ1201 4.3 23.3 0.2
CG B:HIS67 4.3 9.5 1.0
CG A:HIS7 4.3 9.4 1.0
CE1 B:TYR103 4.4 14.5 1.0
OH B:TYR103 4.4 19.6 1.0
CG B:GLU113 4.4 12.2 1.0
HB3 B:GLU113 4.5 12.8 1.0
HB2 B:GLU113 4.5 12.8 1.0
OH B:TYR65 4.5 23.2 0.2
O B:HOH409 4.6 46.1 0.8
CB B:ALA69 4.6 10.4 1.0
HB A:THR9 4.7 12.4 1.0
HH B:TYR65 4.7 27.9 0.2
CB B:GLU113 4.8 10.7 1.0
HB3 B:ALA69 4.8 12.4 1.0
HB1 B:ALA69 4.9 12.4 1.0
OH B:TYR65 4.9 25.3 0.8
CB A:THR9 4.9 10.3 1.0
CZ B:TYR103 4.9 15.4 1.0
HG3 B:GLU113 4.9 14.6 1.0
HD1 A:HIS7 5.0 12.2 1.0
HG A:CYS48 5.0 16.3 0.3
HG21 A:THR9 5.0 14.8 1.0

Reference:

S.Guenther, A.Meents. Room Temperature X-Ray Fragment Screening with Serial Crystallography To Be Published.
Page generated: Sun Aug 17 02:30:32 2025

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