Magnesium in PDB 8upp: Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
Enzymatic activity of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
All present enzymatic activity of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704:
1.1.1.86;
Protein crystallography data
The structure of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704, PDB code: 8upp
was solved by
X.Lin,
Y.Lv,
T.Lonhienne,
L.W.Guddat,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
34.35 /
1.78
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
111.947,
111.954,
111.944,
110.91,
107.73,
109.76
|
|
R / Rfree (%)
|
26.4 /
29.8
|
Magnesium Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Page 3, Binding sites: 21 -
24;
Binding sites:
The binding sites of Magnesium atom in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
(pdb code 8upp). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 24 binding sites of Magnesium where determined in the
Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704, PDB code: 8upp:
Jump to Magnesium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Magnesium binding site 1 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 1 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg401
b:16.2
occ:1.00
|
O3
|
A:X9W401
|
1.9
|
17.3
|
1.0
|
|
OE1
|
B:GLU196
|
2.0
|
16.5
|
1.0
|
|
O
|
B:HOH533
|
2.0
|
18.7
|
1.0
|
|
OD1
|
B:ASP192
|
2.1
|
14.9
|
1.0
|
|
O4
|
A:X9W401
|
2.1
|
16.0
|
1.0
|
|
O
|
A:HOH549
|
2.1
|
16.2
|
1.0
|
|
H1
|
A:X9W401
|
2.3
|
20.8
|
1.0
|
|
C2
|
A:X9W401
|
2.9
|
21.0
|
1.0
|
|
C1
|
A:X9W401
|
2.9
|
21.1
|
1.0
|
|
CD
|
B:GLU196
|
3.0
|
18.0
|
1.0
|
|
CG
|
B:ASP192
|
3.1
|
20.6
|
1.0
|
|
OE2
|
B:GLU196
|
3.4
|
16.1
|
1.0
|
|
H2
|
A:X9W401
|
3.5
|
25.3
|
1.0
|
|
OD2
|
B:ASP192
|
3.5
|
17.5
|
1.0
|
|
MG
|
B:MG402
|
3.6
|
17.0
|
1.0
|
|
O
|
A:HOH541
|
3.7
|
18.8
|
1.0
|
|
H8
|
A:X9W401
|
4.0
|
18.1
|
1.0
|
|
NE2
|
B:HIS109
|
4.1
|
20.1
|
1.0
|
|
O1
|
A:X9W401
|
4.1
|
21.6
|
1.0
|
|
P1
|
A:X9W401
|
4.3
|
20.5
|
1.0
|
|
CE1
|
B:HIS109
|
4.3
|
20.7
|
1.0
|
|
O
|
B:ASP192
|
4.3
|
16.6
|
1.0
|
|
O2D
|
B:NDP403
|
4.3
|
23.9
|
1.0
|
|
CG
|
B:GLU196
|
4.4
|
16.7
|
1.0
|
|
O
|
B:HOH567
|
4.4
|
17.7
|
1.0
|
|
O
|
B:HOH564
|
4.4
|
19.9
|
1.0
|
|
CD2
|
B:HIS109
|
4.4
|
20.4
|
1.0
|
|
CB
|
B:ASP192
|
4.5
|
17.3
|
1.0
|
|
OG
|
A:SER253
|
4.6
|
16.5
|
1.0
|
|
O2
|
A:X9W401
|
4.6
|
17.2
|
1.0
|
|
C4
|
A:X9W401
|
4.6
|
15.0
|
1.0
|
|
CB
|
A:ALA256
|
4.6
|
13.9
|
1.0
|
|
ND1
|
B:HIS109
|
4.6
|
20.5
|
1.0
|
|
C
|
B:ASP192
|
4.6
|
16.5
|
1.0
|
|
CG
|
B:HIS109
|
4.7
|
21.2
|
1.0
|
|
CB
|
B:GLU196
|
4.9
|
15.0
|
1.0
|
|
H6
|
A:X9W401
|
4.9
|
18.1
|
1.0
|
|
CD2
|
B:LEU193
|
4.9
|
16.4
|
1.0
|
|
Magnesium binding site 2 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 2 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg402
b:17.0
occ:1.00
|
H1
|
A:X9W401
|
1.6
|
20.8
|
1.0
|
|
OD2
|
B:ASP192
|
2.0
|
17.5
|
1.0
|
|
O
|
A:HOH519
|
2.1
|
17.2
|
1.0
|
|
O3
|
A:X9W401
|
2.1
|
17.3
|
1.0
|
|
O2
|
A:X9W401
|
2.1
|
17.2
|
1.0
|
|
O
|
B:HOH567
|
2.2
|
17.7
|
1.0
|
|
O
|
A:HOH541
|
2.2
|
18.8
|
1.0
|
|
CG
|
B:ASP192
|
2.9
|
20.6
|
1.0
|
|
C2
|
A:X9W401
|
2.9
|
21.0
|
1.0
|
|
P1
|
A:X9W401
|
3.0
|
20.5
|
1.0
|
|
H2
|
A:X9W401
|
3.3
|
25.3
|
1.0
|
|
OD1
|
B:ASP192
|
3.4
|
14.9
|
1.0
|
|
MG
|
B:MG401
|
3.6
|
16.2
|
1.0
|
|
O
|
B:HOH564
|
3.9
|
19.9
|
1.0
|
|
H8
|
A:X9W401
|
3.9
|
18.1
|
1.0
|
|
NZ
|
B:LYS132
|
4.0
|
19.0
|
1.0
|
|
OE1
|
A:GLU228
|
4.0
|
19.7
|
1.0
|
|
OE2
|
A:GLU228
|
4.0
|
20.8
|
1.0
|
|
O
|
A:HOH549
|
4.1
|
16.2
|
1.0
|
|
OE1
|
B:GLU196
|
4.1
|
16.5
|
1.0
|
|
OE1
|
A:GLU232
|
4.1
|
20.0
|
1.0
|
|
C4
|
A:X9W401
|
4.1
|
15.0
|
1.0
|
|
CB
|
B:ASP192
|
4.2
|
17.3
|
1.0
|
|
OE2
|
A:GLU232
|
4.3
|
19.5
|
1.0
|
|
C1
|
A:X9W401
|
4.3
|
21.1
|
1.0
|
|
CE
|
B:LYS132
|
4.3
|
17.3
|
1.0
|
|
CD
|
A:GLU228
|
4.5
|
17.0
|
1.0
|
|
O
|
B:PRO131
|
4.5
|
20.0
|
1.0
|
|
O
|
B:ASP192
|
4.5
|
16.6
|
1.0
|
|
C3
|
A:X9W401
|
4.6
|
23.1
|
1.0
|
|
H7
|
A:X9W401
|
4.6
|
18.1
|
1.0
|
|
O4
|
A:X9W401
|
4.6
|
16.0
|
1.0
|
|
H3
|
A:X9W401
|
4.6
|
27.8
|
1.0
|
|
CA
|
B:ASP192
|
4.7
|
17.7
|
1.0
|
|
CD
|
A:GLU232
|
4.7
|
17.4
|
1.0
|
|
CA
|
B:LYS132
|
4.9
|
19.0
|
1.0
|
|
C5N
|
B:NDP403
|
4.9
|
27.5
|
1.0
|
|
C
|
B:ASP192
|
5.0
|
16.5
|
1.0
|
|
Magnesium binding site 3 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 3 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Mg401
b:18.8
occ:1.00
|
O3
|
H:X9W403
|
2.0
|
18.2
|
1.0
|
|
O
|
H:HOH542
|
2.0
|
15.6
|
1.0
|
|
O4
|
H:X9W403
|
2.0
|
18.6
|
1.0
|
|
OE1
|
H:GLU196
|
2.1
|
18.7
|
1.0
|
|
O
|
H:HOH537
|
2.1
|
17.2
|
1.0
|
|
OD1
|
H:ASP192
|
2.2
|
17.2
|
1.0
|
|
H1
|
H:X9W403
|
2.4
|
21.9
|
1.0
|
|
C1
|
H:X9W403
|
2.9
|
21.5
|
1.0
|
|
C2
|
H:X9W403
|
2.9
|
21.3
|
1.0
|
|
CD
|
H:GLU196
|
3.1
|
17.2
|
1.0
|
|
CG
|
H:ASP192
|
3.2
|
20.8
|
1.0
|
|
OE2
|
H:GLU196
|
3.3
|
14.8
|
1.0
|
|
MG
|
H:MG402
|
3.5
|
18.4
|
1.0
|
|
OD2
|
H:ASP192
|
3.5
|
18.0
|
1.0
|
|
H2
|
H:X9W403
|
3.5
|
25.6
|
1.0
|
|
O
|
H:HOH556
|
3.7
|
18.3
|
1.0
|
|
H7
|
H:X9W403
|
4.0
|
18.6
|
1.0
|
|
O1
|
H:X9W403
|
4.1
|
24.4
|
1.0
|
|
NE2
|
H:HIS109
|
4.2
|
20.3
|
1.0
|
|
CE1
|
H:HIS109
|
4.2
|
21.2
|
1.0
|
|
O
|
H:ASP192
|
4.3
|
17.5
|
1.0
|
|
O2D
|
H:NDP404
|
4.3
|
26.9
|
1.0
|
|
P1
|
H:X9W403
|
4.3
|
20.2
|
1.0
|
|
O
|
H:HOH534
|
4.4
|
20.6
|
1.0
|
|
OG
|
K:SER253
|
4.4
|
17.6
|
1.0
|
|
O
|
H:HOH549
|
4.4
|
17.3
|
1.0
|
|
CG
|
H:GLU196
|
4.4
|
17.0
|
1.0
|
|
CB
|
H:ASP192
|
4.5
|
19.0
|
1.0
|
|
CD2
|
H:HIS109
|
4.5
|
19.8
|
1.0
|
|
ND1
|
H:HIS109
|
4.5
|
21.9
|
1.0
|
|
C4
|
H:X9W403
|
4.6
|
15.4
|
1.0
|
|
CB
|
K:ALA256
|
4.7
|
14.1
|
1.0
|
|
C
|
H:ASP192
|
4.7
|
17.5
|
1.0
|
|
O2
|
H:X9W403
|
4.7
|
18.7
|
1.0
|
|
CG
|
H:HIS109
|
4.7
|
21.2
|
1.0
|
|
CB
|
H:GLU196
|
4.9
|
15.3
|
1.0
|
|
H8
|
H:X9W403
|
4.9
|
18.6
|
1.0
|
|
Magnesium binding site 4 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 4 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Mg402
b:18.4
occ:1.00
|
H1
|
H:X9W403
|
1.6
|
21.9
|
1.0
|
|
OD2
|
H:ASP192
|
1.9
|
18.0
|
1.0
|
|
O3
|
H:X9W403
|
1.9
|
18.2
|
1.0
|
|
O
|
K:HOH549
|
2.1
|
17.9
|
1.0
|
|
O2
|
H:X9W403
|
2.2
|
18.7
|
1.0
|
|
O
|
H:HOH549
|
2.2
|
17.3
|
1.0
|
|
O
|
H:HOH556
|
2.4
|
18.3
|
1.0
|
|
C2
|
H:X9W403
|
2.8
|
21.3
|
1.0
|
|
CG
|
H:ASP192
|
2.9
|
20.8
|
1.0
|
|
P1
|
H:X9W403
|
3.0
|
20.2
|
1.0
|
|
H2
|
H:X9W403
|
3.2
|
25.6
|
1.0
|
|
OD1
|
H:ASP192
|
3.3
|
17.2
|
1.0
|
|
MG
|
H:MG401
|
3.5
|
18.8
|
1.0
|
|
H7
|
H:X9W403
|
3.8
|
18.6
|
1.0
|
|
O
|
H:HOH534
|
3.9
|
20.6
|
1.0
|
|
OE1
|
H:GLU196
|
4.0
|
18.7
|
1.0
|
|
NZ
|
H:LYS132
|
4.0
|
21.1
|
1.0
|
|
O
|
H:HOH542
|
4.0
|
15.6
|
1.0
|
|
C4
|
H:X9W403
|
4.1
|
15.4
|
1.0
|
|
CB
|
H:ASP192
|
4.1
|
19.0
|
1.0
|
|
C1
|
H:X9W403
|
4.1
|
21.5
|
1.0
|
|
OE2
|
K:GLU228
|
4.1
|
21.4
|
1.0
|
|
OE1
|
K:GLU232
|
4.2
|
22.0
|
1.0
|
|
OE1
|
K:GLU228
|
4.2
|
21.6
|
1.0
|
|
OE2
|
K:GLU232
|
4.3
|
19.7
|
1.0
|
|
O4
|
H:X9W403
|
4.4
|
18.6
|
1.0
|
|
CE
|
H:LYS132
|
4.5
|
18.8
|
1.0
|
|
O
|
H:ASP192
|
4.5
|
17.5
|
1.0
|
|
C3
|
H:X9W403
|
4.5
|
21.2
|
1.0
|
|
H6
|
H:X9W403
|
4.5
|
18.6
|
1.0
|
|
H3
|
H:X9W403
|
4.5
|
25.5
|
1.0
|
|
O
|
H:PRO131
|
4.6
|
19.8
|
1.0
|
|
CA
|
H:ASP192
|
4.6
|
16.9
|
1.0
|
|
CD
|
K:GLU228
|
4.6
|
18.3
|
1.0
|
|
CD
|
K:GLU232
|
4.7
|
19.7
|
1.0
|
|
C
|
H:ASP192
|
4.9
|
17.5
|
1.0
|
|
H8
|
H:X9W403
|
4.9
|
18.6
|
1.0
|
|
CA
|
H:LYS132
|
5.0
|
19.3
|
1.0
|
|
Magnesium binding site 5 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 5 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 5 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:Mg401
b:16.6
occ:1.00
|
O3
|
H:X9W405
|
2.0
|
15.8
|
1.0
|
|
O
|
K:HOH557
|
2.1
|
14.8
|
1.0
|
|
OD1
|
K:ASP192
|
2.1
|
15.3
|
1.0
|
|
OE1
|
K:GLU196
|
2.1
|
14.4
|
1.0
|
|
O
|
H:HOH560
|
2.1
|
18.4
|
1.0
|
|
O4
|
H:X9W405
|
2.2
|
14.3
|
1.0
|
|
H1
|
H:X9W405
|
2.5
|
19.0
|
1.0
|
|
CD
|
K:GLU196
|
3.0
|
14.9
|
1.0
|
|
C1
|
H:X9W405
|
3.0
|
17.2
|
1.0
|
|
C2
|
H:X9W405
|
3.0
|
16.6
|
1.0
|
|
CG
|
K:ASP192
|
3.2
|
16.7
|
1.0
|
|
OE2
|
K:GLU196
|
3.2
|
15.8
|
1.0
|
|
MG
|
K:MG402
|
3.6
|
17.6
|
1.0
|
|
OD2
|
K:ASP192
|
3.6
|
16.8
|
1.0
|
|
H2
|
H:X9W405
|
3.7
|
20.0
|
1.0
|
|
O
|
H:HOH569
|
3.8
|
14.3
|
1.0
|
|
H8
|
H:X9W405
|
3.9
|
19.2
|
1.0
|
|
O1
|
H:X9W405
|
4.2
|
16.2
|
1.0
|
|
O
|
K:HOH540
|
4.2
|
16.7
|
1.0
|
|
NE2
|
K:HIS109
|
4.2
|
15.5
|
1.0
|
|
P1
|
H:X9W405
|
4.3
|
16.8
|
1.0
|
|
CG
|
K:GLU196
|
4.3
|
16.0
|
1.0
|
|
OG
|
H:SER253
|
4.4
|
16.8
|
1.0
|
|
O
|
K:HOH524
|
4.4
|
15.0
|
1.0
|
|
CD2
|
K:HIS109
|
4.4
|
17.4
|
1.0
|
|
CE1
|
K:HIS109
|
4.4
|
16.6
|
1.0
|
|
CB
|
K:ASP192
|
4.4
|
15.5
|
1.0
|
|
O
|
K:ASP192
|
4.5
|
14.6
|
1.0
|
|
C4
|
H:X9W405
|
4.5
|
16.0
|
1.0
|
|
O2
|
H:X9W405
|
4.6
|
15.5
|
1.0
|
|
O2D
|
K:NDP403
|
4.6
|
23.4
|
1.0
|
|
CB
|
H:ALA256
|
4.6
|
14.0
|
1.0
|
|
ND1
|
K:HIS109
|
4.7
|
18.0
|
1.0
|
|
CG
|
K:HIS109
|
4.7
|
20.4
|
1.0
|
|
C
|
K:ASP192
|
4.7
|
15.7
|
1.0
|
|
H6
|
H:X9W405
|
4.9
|
19.2
|
1.0
|
|
CB
|
K:GLU196
|
4.9
|
14.0
|
1.0
|
|
Magnesium binding site 6 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 6 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 6 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:Mg402
b:17.6
occ:1.00
|
H1
|
H:X9W405
|
1.8
|
19.0
|
1.0
|
|
O
|
K:HOH524
|
1.9
|
15.0
|
1.0
|
|
O2
|
H:X9W405
|
2.0
|
15.5
|
1.0
|
|
O3
|
H:X9W405
|
2.1
|
15.8
|
1.0
|
|
OD2
|
K:ASP192
|
2.1
|
16.8
|
1.0
|
|
O
|
H:HOH574
|
2.1
|
16.4
|
1.0
|
|
O
|
H:HOH569
|
2.2
|
14.3
|
1.0
|
|
C2
|
H:X9W405
|
2.9
|
16.6
|
1.0
|
|
P1
|
H:X9W405
|
3.0
|
16.8
|
1.0
|
|
CG
|
K:ASP192
|
3.0
|
16.7
|
1.0
|
|
OD1
|
K:ASP192
|
3.3
|
15.3
|
1.0
|
|
H2
|
H:X9W405
|
3.4
|
20.0
|
1.0
|
|
MG
|
K:MG401
|
3.6
|
16.6
|
1.0
|
|
H8
|
H:X9W405
|
3.7
|
19.2
|
1.0
|
|
NZ
|
K:LYS132
|
3.9
|
16.8
|
1.0
|
|
C4
|
H:X9W405
|
4.0
|
16.0
|
1.0
|
|
OE1
|
K:GLU196
|
4.0
|
14.4
|
1.0
|
|
O
|
K:HOH540
|
4.0
|
16.7
|
1.0
|
|
O
|
H:HOH560
|
4.1
|
18.4
|
1.0
|
|
OE2
|
H:GLU228
|
4.2
|
18.7
|
1.0
|
|
OE1
|
H:GLU232
|
4.2
|
18.1
|
1.0
|
|
OE2
|
H:GLU232
|
4.2
|
20.8
|
1.0
|
|
CE
|
K:LYS132
|
4.3
|
18.1
|
1.0
|
|
C1
|
H:X9W405
|
4.3
|
17.2
|
1.0
|
|
CB
|
K:ASP192
|
4.3
|
15.5
|
1.0
|
|
H7
|
H:X9W405
|
4.4
|
19.2
|
1.0
|
|
OE1
|
H:GLU228
|
4.4
|
17.1
|
1.0
|
|
C3
|
H:X9W405
|
4.5
|
19.2
|
1.0
|
|
O
|
K:PRO131
|
4.5
|
16.0
|
1.0
|
|
H4
|
H:X9W405
|
4.6
|
23.1
|
1.0
|
|
O4
|
H:X9W405
|
4.6
|
14.3
|
1.0
|
|
CD
|
H:GLU232
|
4.7
|
19.2
|
1.0
|
|
O
|
K:ASP192
|
4.8
|
14.6
|
1.0
|
|
CD
|
H:GLU228
|
4.8
|
16.7
|
1.0
|
|
CA
|
K:ASP192
|
4.8
|
13.6
|
1.0
|
|
H6
|
H:X9W405
|
4.9
|
19.2
|
1.0
|
|
CA
|
K:LYS132
|
4.9
|
14.8
|
1.0
|
|
H5
|
H:X9W405
|
4.9
|
23.1
|
1.0
|
|
Magnesium binding site 7 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 7 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 7 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Mg401
b:17.4
occ:1.00
|
O3
|
I:X9W403
|
1.9
|
14.6
|
1.0
|
|
OD1
|
I:ASP192
|
1.9
|
16.2
|
1.0
|
|
O4
|
I:X9W403
|
2.1
|
20.4
|
1.0
|
|
H1
|
I:X9W403
|
2.1
|
17.6
|
1.0
|
|
OE1
|
I:GLU196
|
2.1
|
14.4
|
1.0
|
|
O
|
I:HOH570
|
2.2
|
17.3
|
1.0
|
|
O
|
I:HOH567
|
2.2
|
15.4
|
1.0
|
|
C1
|
I:X9W403
|
2.8
|
20.4
|
1.0
|
|
C2
|
I:X9W403
|
2.9
|
17.9
|
1.0
|
|
CG
|
I:ASP192
|
3.0
|
15.6
|
1.0
|
|
CD
|
I:GLU196
|
3.0
|
15.7
|
1.0
|
|
OE2
|
I:GLU196
|
3.3
|
15.2
|
1.0
|
|
OD2
|
I:ASP192
|
3.4
|
15.9
|
1.0
|
|
H2
|
I:X9W403
|
3.5
|
21.6
|
1.0
|
|
MG
|
I:MG402
|
3.6
|
15.5
|
1.0
|
|
H7
|
I:X9W403
|
3.6
|
16.9
|
1.0
|
|
O
|
J:HOH570
|
3.8
|
13.9
|
1.0
|
|
O1
|
I:X9W403
|
4.0
|
18.7
|
1.0
|
|
CE1
|
I:HIS109
|
4.2
|
17.1
|
1.0
|
|
P1
|
I:X9W403
|
4.3
|
16.8
|
1.0
|
|
O
|
I:HOH565
|
4.3
|
16.7
|
1.0
|
|
O
|
J:HOH506
|
4.3
|
32.1
|
1.0
|
|
C4
|
I:X9W403
|
4.3
|
14.0
|
1.0
|
|
CB
|
I:ASP192
|
4.3
|
17.7
|
1.0
|
|
ND1
|
I:HIS109
|
4.4
|
20.0
|
1.0
|
|
CG
|
I:GLU196
|
4.4
|
15.8
|
1.0
|
|
NE2
|
I:HIS109
|
4.4
|
17.9
|
1.0
|
|
H8
|
I:X9W403
|
4.5
|
16.9
|
1.0
|
|
O
|
I:ASP192
|
4.5
|
17.2
|
1.0
|
|
O2D
|
I:NDP404
|
4.6
|
19.5
|
1.0
|
|
OG
|
J:SER253
|
4.6
|
15.0
|
1.0
|
|
O
|
I:HOH547
|
4.6
|
16.3
|
1.0
|
|
CB
|
J:ALA256
|
4.6
|
14.2
|
1.0
|
|
C
|
I:ASP192
|
4.7
|
16.6
|
1.0
|
|
CG
|
I:HIS109
|
4.7
|
17.1
|
1.0
|
|
CD2
|
I:HIS109
|
4.7
|
15.0
|
1.0
|
|
CB
|
I:GLU196
|
4.9
|
16.3
|
1.0
|
|
O2
|
I:X9W403
|
4.9
|
17.2
|
1.0
|
|
Magnesium binding site 8 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 8 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 8 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Mg402
b:15.5
occ:1.00
|
H1
|
I:X9W403
|
1.8
|
17.6
|
1.0
|
|
O
|
J:HOH570
|
2.0
|
13.9
|
1.0
|
|
O
|
J:HOH520
|
2.0
|
15.7
|
1.0
|
|
OD2
|
I:ASP192
|
2.1
|
15.9
|
1.0
|
|
O3
|
I:X9W403
|
2.1
|
14.6
|
1.0
|
|
O
|
I:HOH547
|
2.2
|
16.3
|
1.0
|
|
O2
|
I:X9W403
|
2.5
|
17.2
|
1.0
|
|
C2
|
I:X9W403
|
2.9
|
17.9
|
1.0
|
|
CG
|
I:ASP192
|
3.0
|
15.6
|
1.0
|
|
P1
|
I:X9W403
|
3.1
|
16.8
|
1.0
|
|
H2
|
I:X9W403
|
3.1
|
21.6
|
1.0
|
|
OD1
|
I:ASP192
|
3.4
|
16.2
|
1.0
|
|
MG
|
I:MG401
|
3.6
|
17.4
|
1.0
|
|
H7
|
I:X9W403
|
3.7
|
16.9
|
1.0
|
|
OE1
|
J:GLU228
|
3.8
|
17.9
|
1.0
|
|
NZ
|
I:LYS132
|
4.0
|
15.3
|
1.0
|
|
OE2
|
J:GLU228
|
4.0
|
15.1
|
1.0
|
|
C4
|
I:X9W403
|
4.0
|
14.0
|
1.0
|
|
OE1
|
I:GLU196
|
4.1
|
14.4
|
1.0
|
|
OE1
|
J:GLU232
|
4.1
|
15.9
|
1.0
|
|
O
|
I:HOH565
|
4.2
|
16.7
|
1.0
|
|
CB
|
I:ASP192
|
4.2
|
17.7
|
1.0
|
|
C1
|
I:X9W403
|
4.2
|
20.4
|
1.0
|
|
OE2
|
J:GLU232
|
4.3
|
19.2
|
1.0
|
|
CE
|
I:LYS132
|
4.3
|
17.1
|
1.0
|
|
CD
|
J:GLU228
|
4.4
|
15.6
|
1.0
|
|
O
|
I:HOH570
|
4.5
|
17.3
|
1.0
|
|
H6
|
I:X9W403
|
4.5
|
16.9
|
1.0
|
|
CA
|
I:ASP192
|
4.6
|
16.7
|
1.0
|
|
O
|
I:ASP192
|
4.6
|
17.2
|
1.0
|
|
O4
|
I:X9W403
|
4.6
|
20.4
|
1.0
|
|
CD
|
J:GLU232
|
4.6
|
17.6
|
1.0
|
|
O
|
I:PRO131
|
4.7
|
18.9
|
1.0
|
|
C3
|
I:X9W403
|
4.8
|
19.0
|
1.0
|
|
CA
|
I:LYS132
|
4.9
|
18.5
|
1.0
|
|
H8
|
I:X9W403
|
4.9
|
16.9
|
1.0
|
|
H5
|
I:X9W403
|
4.9
|
22.9
|
1.0
|
|
C
|
I:ASP192
|
5.0
|
16.6
|
1.0
|
|
Magnesium binding site 9 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 9 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 9 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg401
b:18.9
occ:1.00
|
OD1
|
D:ASP192
|
2.1
|
15.8
|
1.0
|
|
O3
|
E:X9W401
|
2.1
|
18.3
|
1.0
|
|
O
|
E:HOH550
|
2.2
|
17.2
|
1.0
|
|
OE1
|
D:GLU196
|
2.2
|
12.8
|
1.0
|
|
O4
|
E:X9W401
|
2.2
|
20.4
|
1.0
|
|
O
|
D:HOH581
|
2.3
|
13.9
|
1.0
|
|
H1
|
E:X9W401
|
2.7
|
22.0
|
1.0
|
|
C1
|
E:X9W401
|
3.1
|
17.7
|
1.0
|
|
C2
|
E:X9W401
|
3.1
|
17.1
|
1.0
|
|
CD
|
D:GLU196
|
3.2
|
16.2
|
1.0
|
|
CG
|
D:ASP192
|
3.2
|
15.2
|
1.0
|
|
OE2
|
D:GLU196
|
3.4
|
15.2
|
1.0
|
|
OD2
|
D:ASP192
|
3.6
|
14.1
|
1.0
|
|
MG
|
D:MG402
|
3.8
|
20.1
|
1.0
|
|
H2
|
E:X9W401
|
3.8
|
20.5
|
1.0
|
|
H7
|
E:X9W401
|
3.9
|
14.8
|
1.0
|
|
O
|
E:HOH529
|
4.1
|
15.9
|
1.0
|
|
NE2
|
D:HIS109
|
4.2
|
18.1
|
1.0
|
|
O1
|
E:X9W401
|
4.3
|
17.2
|
1.0
|
|
OG
|
E:SER253
|
4.3
|
19.2
|
1.0
|
|
O
|
D:HOH558
|
4.4
|
17.2
|
1.0
|
|
CE1
|
D:HIS109
|
4.4
|
18.9
|
1.0
|
|
P1
|
E:X9W401
|
4.4
|
16.3
|
1.0
|
|
CB
|
D:ASP192
|
4.4
|
16.6
|
1.0
|
|
CD2
|
D:HIS109
|
4.4
|
15.2
|
1.0
|
|
CB
|
E:ALA256
|
4.4
|
14.2
|
1.0
|
|
O
|
D:ASP192
|
4.5
|
13.1
|
1.0
|
|
O2D
|
D:NDP403
|
4.5
|
20.2
|
1.0
|
|
CG
|
D:GLU196
|
4.5
|
11.6
|
1.0
|
|
C4
|
E:X9W401
|
4.5
|
12.3
|
1.0
|
|
O
|
D:HOH555
|
4.6
|
20.0
|
1.0
|
|
ND1
|
D:HIS109
|
4.7
|
16.7
|
1.0
|
|
C
|
D:ASP192
|
4.7
|
14.6
|
1.0
|
|
CG
|
D:HIS109
|
4.7
|
19.2
|
1.0
|
|
O2
|
E:X9W401
|
4.7
|
14.8
|
1.0
|
|
H8
|
E:X9W401
|
4.8
|
14.8
|
1.0
|
|
CB
|
D:GLU196
|
4.9
|
14.3
|
1.0
|
|
CD2
|
D:LEU193
|
4.9
|
15.6
|
1.0
|
|
Magnesium binding site 10 out
of 24 in 8upp
Go back to
Magnesium Binding Sites List in 8upp
Magnesium binding site 10 out
of 24 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 10 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadph and HOE704 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg402
b:20.1
occ:1.00
|
H1
|
E:X9W401
|
1.3
|
22.0
|
1.0
|
|
OD2
|
D:ASP192
|
2.0
|
14.1
|
1.0
|
|
O
|
E:HOH548
|
2.0
|
18.0
|
1.0
|
|
O2
|
E:X9W401
|
2.1
|
14.8
|
1.0
|
|
O
|
E:HOH529
|
2.2
|
15.9
|
1.0
|
|
O3
|
E:X9W401
|
2.3
|
18.3
|
1.0
|
|
O
|
D:HOH555
|
2.3
|
20.0
|
1.0
|
|
CG
|
D:ASP192
|
2.9
|
15.2
|
1.0
|
|
P1
|
E:X9W401
|
3.0
|
16.3
|
1.0
|
|
C2
|
E:X9W401
|
3.0
|
17.1
|
1.0
|
|
OD1
|
D:ASP192
|
3.4
|
15.8
|
1.0
|
|
H2
|
E:X9W401
|
3.4
|
20.5
|
1.0
|
|
H7
|
E:X9W401
|
3.6
|
14.8
|
1.0
|
|
MG
|
D:MG401
|
3.8
|
18.9
|
1.0
|
|
C4
|
E:X9W401
|
3.9
|
12.3
|
1.0
|
|
OE2
|
E:GLU228
|
4.0
|
17.8
|
1.0
|
|
OE1
|
E:GLU228
|
4.0
|
14.6
|
1.0
|
|
OE1
|
E:GLU232
|
4.0
|
18.1
|
1.0
|
|
NZ
|
D:LYS132
|
4.1
|
14.1
|
1.0
|
|
OE1
|
D:GLU196
|
4.2
|
12.8
|
1.0
|
|
CB
|
D:ASP192
|
4.2
|
16.6
|
1.0
|
|
OE2
|
E:GLU232
|
4.2
|
13.2
|
1.0
|
|
O
|
E:HOH550
|
4.3
|
17.2
|
1.0
|
|
O
|
D:HOH558
|
4.3
|
17.2
|
1.0
|
|
CE
|
D:LYS132
|
4.3
|
15.0
|
1.0
|
|
C1
|
E:X9W401
|
4.4
|
17.7
|
1.0
|
|
H6
|
E:X9W401
|
4.4
|
14.8
|
1.0
|
|
CD
|
E:GLU228
|
4.4
|
16.3
|
1.0
|
|
CD
|
E:GLU232
|
4.5
|
18.4
|
1.0
|
|
O
|
D:PRO131
|
4.5
|
16.6
|
1.0
|
|
CA
|
D:ASP192
|
4.6
|
12.1
|
1.0
|
|
C3
|
E:X9W401
|
4.7
|
18.4
|
1.0
|
|
O
|
D:ASP192
|
4.7
|
13.1
|
1.0
|
|
O4
|
E:X9W401
|
4.7
|
20.4
|
1.0
|
|
CA
|
D:LYS132
|
4.8
|
17.9
|
1.0
|
|
H5
|
E:X9W401
|
4.8
|
22.2
|
1.0
|
|
H8
|
E:X9W401
|
4.8
|
14.8
|
1.0
|
|
CD
|
D:LYS132
|
4.9
|
17.2
|
1.0
|
|
Reference:
X.Lin,
T.Lonhienne,
Y.Lv,
J.Kurz,
R.Mcgeary,
G.Schenk,
L.W.Guddat.
Mapping of the Reaction Trajectory Catalyzed By Class I Ketol-Acid Reductoisomerase Acs Catalysis 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C00958
Page generated: Fri Oct 4 21:25:39 2024
|
