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
|