Magnesium in PDB 8h6u: Class I Sesquiterpene Synthase BCBOT2 (Complex)
Enzymatic activity of Class I Sesquiterpene Synthase BCBOT2 (Complex)
All present enzymatic activity of Class I Sesquiterpene Synthase BCBOT2 (Complex):
4.2.3.74;
Protein crystallography data
The structure of Class I Sesquiterpene Synthase BCBOT2 (Complex), PDB code: 8h6u
was solved by
T.T.Lou,
M.Ma,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
56.27 /
2.78
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
112.544,
112.544,
253.567,
90,
90,
120
|
|
R / Rfree (%)
|
21.5 /
27.1
|
Magnesium Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Magnesium atom in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
(pdb code 8h6u). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 12 binding sites of Magnesium where determined in the
Class I Sesquiterpene Synthase BCBOT2 (Complex), PDB code: 8h6u:
Jump to Magnesium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Magnesium binding site 1 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 1 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg401
b:26.2
occ:1.00
|
O1
|
A:POP404
|
2.0
|
24.3
|
1.0
|
|
O
|
A:HOH505
|
2.1
|
30.0
|
1.0
|
|
O
|
A:HOH580
|
2.1
|
30.0
|
1.0
|
|
OD2
|
A:ASP106
|
2.2
|
29.1
|
1.0
|
|
O4
|
A:POP404
|
2.4
|
24.2
|
1.0
|
|
CG
|
A:ASP106
|
3.2
|
26.8
|
1.0
|
|
P1
|
A:POP404
|
3.3
|
24.0
|
1.0
|
|
NZ
|
A:LYS253
|
3.4
|
24.4
|
1.0
|
|
CB
|
A:ASP106
|
3.5
|
24.2
|
1.0
|
|
P2
|
A:POP404
|
3.6
|
24.7
|
1.0
|
|
OE2
|
A:GLU107
|
3.6
|
37.4
|
1.0
|
|
O
|
A:POP404
|
3.6
|
17.8
|
1.0
|
|
O
|
A:HOH528
|
3.7
|
30.0
|
1.0
|
|
MG
|
A:MG402
|
3.7
|
17.6
|
1.0
|
|
OD1
|
A:ASP103
|
3.8
|
28.7
|
1.0
|
|
NH2
|
A:ARG334
|
3.8
|
28.2
|
1.0
|
|
OD2
|
A:ASP102
|
3.9
|
22.5
|
1.0
|
|
O
|
A:HOH510
|
4.1
|
28.0
|
1.0
|
|
O6
|
A:POP404
|
4.2
|
21.0
|
1.0
|
|
O2
|
A:POP404
|
4.2
|
24.0
|
1.0
|
|
OD1
|
A:ASP106
|
4.3
|
25.8
|
1.0
|
|
O3
|
A:POP404
|
4.3
|
24.7
|
1.0
|
|
O
|
A:HOH547
|
4.5
|
30.0
|
1.0
|
|
CE
|
A:LYS253
|
4.6
|
24.9
|
1.0
|
|
CD
|
A:GLU107
|
4.6
|
34.3
|
1.0
|
|
O5
|
A:POP404
|
4.8
|
20.2
|
1.0
|
|
OD1
|
A:ASP254
|
4.8
|
29.4
|
1.0
|
|
MG
|
A:MG403
|
4.9
|
23.4
|
1.0
|
|
CG
|
A:ASP103
|
4.9
|
31.2
|
1.0
|
|
OE1
|
A:GLU107
|
4.9
|
40.7
|
1.0
|
|
Magnesium binding site 2 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 2 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg402
b:17.6
occ:1.00
|
OD2
|
A:ASP102
|
2.0
|
22.5
|
1.0
|
|
OD2
|
A:ASP106
|
2.2
|
29.1
|
1.0
|
|
O4
|
A:POP404
|
2.2
|
24.2
|
1.0
|
|
O
|
A:HOH522
|
2.5
|
24.3
|
1.0
|
|
O
|
A:HOH547
|
2.5
|
30.0
|
1.0
|
|
CG
|
A:ASP106
|
2.9
|
26.8
|
1.0
|
|
CG
|
A:ASP102
|
3.0
|
26.9
|
1.0
|
|
OD1
|
A:ASP106
|
3.0
|
25.8
|
1.0
|
|
O5
|
A:POP404
|
3.1
|
20.2
|
1.0
|
|
P2
|
A:POP404
|
3.3
|
24.7
|
1.0
|
|
OD1
|
A:ASP102
|
3.3
|
22.6
|
1.0
|
|
MG
|
A:MG401
|
3.7
|
26.2
|
1.0
|
|
O
|
A:HOH528
|
3.8
|
30.0
|
1.0
|
|
O
|
A:HOH514
|
3.9
|
31.2
|
1.0
|
|
C5
|
A:BTM405
|
4.2
|
24.3
|
1.0
|
|
O
|
A:POP404
|
4.3
|
17.8
|
1.0
|
|
O
|
A:THR203
|
4.3
|
32.8
|
1.0
|
|
CB
|
A:ASP102
|
4.3
|
22.1
|
1.0
|
|
O6
|
A:POP404
|
4.3
|
21.0
|
1.0
|
|
OE1
|
A:GLN179
|
4.4
|
28.6
|
1.0
|
|
CB
|
A:ASP106
|
4.4
|
24.2
|
1.0
|
|
NH1
|
A:ARG200
|
4.4
|
23.5
|
1.0
|
|
O
|
A:ASP102
|
4.5
|
23.2
|
1.0
|
|
O
|
A:HOH580
|
4.7
|
30.0
|
1.0
|
|
NE2
|
A:GLN179
|
4.9
|
23.1
|
1.0
|
|
O1
|
A:POP404
|
5.0
|
24.3
|
1.0
|
|
OG1
|
A:THR203
|
5.0
|
26.8
|
1.0
|
|
CB
|
A:THR203
|
5.0
|
27.8
|
1.0
|
|
Magnesium binding site 3 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 3 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg403
b:23.4
occ:1.00
|
O
|
A:HOH538
|
1.8
|
32.8
|
1.0
|
|
O
|
A:HOH510
|
1.9
|
28.0
|
1.0
|
|
O3
|
A:POP404
|
2.1
|
24.7
|
1.0
|
|
O6
|
A:POP404
|
2.2
|
21.0
|
1.0
|
|
OG
|
A:SER250
|
2.2
|
22.4
|
1.0
|
|
OD1
|
A:ASN246
|
2.3
|
26.7
|
1.0
|
|
CB
|
A:SER250
|
3.2
|
23.0
|
1.0
|
|
P1
|
A:POP404
|
3.3
|
24.0
|
1.0
|
|
CG
|
A:ASN246
|
3.3
|
21.6
|
1.0
|
|
O
|
A:HOH528
|
3.4
|
30.0
|
1.0
|
|
OD2
|
A:ASP254
|
3.5
|
28.9
|
1.0
|
|
P2
|
A:POP404
|
3.5
|
24.7
|
1.0
|
|
ND2
|
A:ASN246
|
3.6
|
23.6
|
1.0
|
|
O1
|
A:POP404
|
3.6
|
24.3
|
1.0
|
|
O
|
A:POP404
|
3.7
|
17.8
|
1.0
|
|
NH2
|
A:ARG200
|
3.8
|
15.6
|
1.0
|
|
OD1
|
A:ASP254
|
4.1
|
29.4
|
1.0
|
|
CG
|
A:ASP254
|
4.1
|
27.7
|
1.0
|
|
O4
|
A:POP404
|
4.1
|
24.2
|
1.0
|
|
OD1
|
A:ASP247
|
4.2
|
28.9
|
1.0
|
|
O
|
A:ASN246
|
4.3
|
23.2
|
1.0
|
|
CA
|
A:SER250
|
4.5
|
22.3
|
1.0
|
|
O2
|
A:POP404
|
4.5
|
24.0
|
1.0
|
|
CB
|
A:ASN246
|
4.6
|
23.5
|
1.0
|
|
C
|
A:ASN246
|
4.6
|
23.7
|
1.0
|
|
O
|
A:HOH580
|
4.6
|
30.0
|
1.0
|
|
O5
|
A:POP404
|
4.6
|
20.2
|
1.0
|
|
O
|
A:SER250
|
4.7
|
32.0
|
1.0
|
|
C
|
A:SER250
|
4.8
|
31.2
|
1.0
|
|
O
|
A:HIS261
|
4.8
|
31.9
|
1.0
|
|
MG
|
A:MG401
|
4.9
|
26.2
|
1.0
|
|
N
|
A:ASP247
|
4.9
|
24.6
|
1.0
|
|
CA
|
A:ASP247
|
4.9
|
24.7
|
1.0
|
|
CZ
|
A:ARG200
|
5.0
|
19.4
|
1.0
|
|
Magnesium binding site 4 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 4 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg401
b:30.1
occ:1.00
|
O
|
B:HOH528
|
1.8
|
30.0
|
1.0
|
|
O
|
B:HOH501
|
1.9
|
30.0
|
1.0
|
|
OD2
|
B:ASP102
|
1.9
|
28.4
|
1.0
|
|
O
|
B:HOH558
|
2.5
|
33.8
|
1.0
|
|
OD2
|
B:ASP106
|
2.5
|
37.6
|
1.0
|
|
O2
|
B:POP404
|
2.7
|
40.0
|
1.0
|
|
CG
|
B:ASP102
|
2.9
|
28.3
|
1.0
|
|
OD1
|
B:ASP102
|
3.1
|
27.4
|
1.0
|
|
OD1
|
B:ASP106
|
3.2
|
38.5
|
1.0
|
|
CG
|
B:ASP106
|
3.2
|
39.8
|
1.0
|
|
OE1
|
B:GLN179
|
3.7
|
37.9
|
1.0
|
|
O1
|
B:POP404
|
3.8
|
34.5
|
1.0
|
|
P1
|
B:POP404
|
3.8
|
42.1
|
1.0
|
|
O
|
B:THR203
|
3.9
|
37.8
|
1.0
|
|
O
|
B:HOH541
|
3.9
|
30.3
|
1.0
|
|
CB
|
B:ASP102
|
4.2
|
29.2
|
1.0
|
|
NH1
|
B:ARG200
|
4.3
|
27.8
|
1.0
|
|
O
|
B:HOH534
|
4.3
|
30.0
|
1.0
|
|
MG
|
B:MG403
|
4.4
|
37.5
|
1.0
|
|
NE2
|
B:GLN179
|
4.5
|
34.0
|
1.0
|
|
CD
|
B:GLN179
|
4.5
|
36.2
|
1.0
|
|
O
|
B:ASP102
|
4.6
|
31.2
|
1.0
|
|
CB
|
B:THR203
|
4.6
|
32.4
|
1.0
|
|
CB
|
B:ASP106
|
4.6
|
36.1
|
1.0
|
|
C5
|
B:BTM405
|
4.7
|
30.4
|
1.0
|
|
O
|
B:HOH547
|
4.7
|
28.6
|
1.0
|
|
O3
|
B:POP404
|
4.8
|
28.0
|
1.0
|
|
CD2
|
B:LEU176
|
4.9
|
24.1
|
1.0
|
|
C
|
B:THR203
|
4.9
|
34.1
|
1.0
|
|
O
|
B:POP404
|
5.0
|
34.8
|
1.0
|
|
OG1
|
B:THR203
|
5.0
|
36.8
|
1.0
|
|
Magnesium binding site 5 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 5 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 5 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg402
b:38.4
occ:1.00
|
O4
|
B:POP404
|
2.0
|
35.4
|
1.0
|
|
OD1
|
B:ASN246
|
2.1
|
34.9
|
1.0
|
|
O
|
B:HOH531
|
2.1
|
32.8
|
1.0
|
|
O3
|
B:POP404
|
2.2
|
28.0
|
1.0
|
|
OG
|
B:SER250
|
2.3
|
34.0
|
1.0
|
|
P2
|
B:POP404
|
3.2
|
31.4
|
1.0
|
|
CG
|
B:ASN246
|
3.2
|
31.8
|
1.0
|
|
CB
|
B:SER250
|
3.3
|
34.1
|
1.0
|
|
P1
|
B:POP404
|
3.4
|
42.1
|
1.0
|
|
O
|
B:POP404
|
3.6
|
34.8
|
1.0
|
|
O6
|
B:POP404
|
3.6
|
36.1
|
1.0
|
|
ND2
|
B:ASN246
|
3.6
|
33.8
|
1.0
|
|
O
|
B:HOH547
|
3.7
|
28.6
|
1.0
|
|
O
|
B:HOH534
|
3.7
|
30.0
|
1.0
|
|
OD2
|
B:ASP254
|
3.9
|
47.0
|
1.0
|
|
NH2
|
B:ARG200
|
4.0
|
31.7
|
1.0
|
|
O
|
B:ASN246
|
4.0
|
36.2
|
1.0
|
|
OD1
|
B:ASP254
|
4.2
|
44.8
|
1.0
|
|
OD1
|
B:ASP247
|
4.3
|
34.0
|
1.0
|
|
O2
|
B:POP404
|
4.3
|
40.0
|
1.0
|
|
O5
|
B:POP404
|
4.4
|
25.0
|
1.0
|
|
CG
|
B:ASP254
|
4.4
|
45.9
|
1.0
|
|
C
|
B:ASN246
|
4.5
|
35.0
|
1.0
|
|
CB
|
B:ASN246
|
4.5
|
28.8
|
1.0
|
|
O1
|
B:POP404
|
4.5
|
34.5
|
1.0
|
|
CA
|
B:SER250
|
4.6
|
42.7
|
1.0
|
|
O
|
B:SER250
|
4.6
|
41.5
|
1.0
|
|
C
|
B:SER250
|
4.8
|
42.0
|
1.0
|
|
N
|
B:ASP247
|
4.9
|
33.9
|
1.0
|
|
CA
|
B:ASP247
|
5.0
|
31.1
|
1.0
|
|
MG
|
B:MG403
|
5.0
|
37.5
|
1.0
|
|
Magnesium binding site 6 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 6 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 6 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg403
b:37.5
occ:1.00
|
O6
|
B:POP404
|
2.2
|
36.1
|
1.0
|
|
O
|
B:HOH547
|
2.2
|
28.6
|
1.0
|
|
OD2
|
B:ASP106
|
2.4
|
37.6
|
1.0
|
|
O
|
B:HOH541
|
2.5
|
30.3
|
1.0
|
|
O2
|
B:POP404
|
2.7
|
40.0
|
1.0
|
|
CG
|
B:ASP106
|
3.2
|
39.8
|
1.0
|
|
OE2
|
B:GLU107
|
3.3
|
38.0
|
1.0
|
|
NZ
|
B:LYS253
|
3.4
|
38.6
|
1.0
|
|
CB
|
B:ASP106
|
3.4
|
36.1
|
1.0
|
|
P2
|
B:POP404
|
3.5
|
31.4
|
1.0
|
|
NH2
|
B:ARG334
|
3.6
|
36.2
|
1.0
|
|
O
|
B:HOH507
|
3.6
|
30.0
|
1.0
|
|
OD1
|
B:ASP103
|
3.6
|
39.9
|
1.0
|
|
P1
|
B:POP404
|
3.7
|
42.1
|
1.0
|
|
O
|
B:POP404
|
3.7
|
34.8
|
1.0
|
|
OD1
|
B:ASP106
|
4.3
|
38.5
|
1.0
|
|
O3
|
B:POP404
|
4.3
|
28.0
|
1.0
|
|
OD2
|
B:ASP102
|
4.3
|
28.4
|
1.0
|
|
CD
|
B:GLU107
|
4.4
|
36.4
|
1.0
|
|
MG
|
B:MG401
|
4.4
|
30.1
|
1.0
|
|
O
|
B:HOH534
|
4.4
|
30.0
|
1.0
|
|
O5
|
B:POP404
|
4.4
|
25.0
|
1.0
|
|
O4
|
B:POP404
|
4.5
|
35.4
|
1.0
|
|
O
|
B:HOH514
|
4.6
|
30.0
|
1.0
|
|
CE
|
B:LYS253
|
4.6
|
31.3
|
1.0
|
|
OE1
|
B:GLU107
|
4.6
|
35.8
|
1.0
|
|
CG
|
B:ASP103
|
4.9
|
40.0
|
1.0
|
|
CZ
|
B:ARG334
|
4.9
|
38.8
|
1.0
|
|
O
|
B:HOH558
|
4.9
|
33.8
|
1.0
|
|
CA
|
B:ASP106
|
5.0
|
39.0
|
1.0
|
|
MG
|
B:MG402
|
5.0
|
38.4
|
1.0
|
|
Magnesium binding site 7 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 7 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 7 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg401
b:29.4
occ:1.00
|
O2
|
C:POP404
|
2.1
|
27.2
|
1.0
|
|
O5
|
C:POP404
|
2.2
|
26.4
|
1.0
|
|
O
|
C:HOH503
|
2.3
|
30.0
|
1.0
|
|
OG
|
C:SER250
|
2.8
|
25.9
|
1.0
|
|
OD1
|
C:ASN246
|
2.8
|
35.0
|
1.0
|
|
P1
|
C:POP404
|
3.0
|
32.6
|
1.0
|
|
O3
|
C:POP404
|
3.0
|
26.2
|
1.0
|
|
CB
|
C:SER250
|
3.3
|
25.4
|
1.0
|
|
P2
|
C:POP404
|
3.3
|
28.5
|
1.0
|
|
OD1
|
C:ASP254
|
3.4
|
29.0
|
1.0
|
|
OD2
|
C:ASP254
|
3.6
|
34.2
|
1.0
|
|
O
|
C:POP404
|
3.7
|
26.1
|
1.0
|
|
O6
|
C:POP404
|
3.8
|
34.8
|
1.0
|
|
CG
|
C:ASP254
|
3.8
|
34.7
|
1.0
|
|
CG
|
C:ASN246
|
3.9
|
29.4
|
1.0
|
|
ND2
|
C:ASN246
|
4.2
|
26.3
|
1.0
|
|
NH2
|
C:ARG200
|
4.2
|
24.4
|
1.0
|
|
O
|
C:SER250
|
4.3
|
29.1
|
1.0
|
|
O1
|
C:POP404
|
4.4
|
23.8
|
1.0
|
|
MG
|
C:MG403
|
4.5
|
32.4
|
1.0
|
|
O4
|
C:POP404
|
4.6
|
28.2
|
1.0
|
|
CA
|
C:SER250
|
4.6
|
32.4
|
1.0
|
|
CE
|
C:LYS253
|
4.7
|
27.9
|
1.0
|
|
OD1
|
C:ASP247
|
4.8
|
27.6
|
1.0
|
|
C
|
C:SER250
|
4.8
|
33.4
|
1.0
|
|
O
|
C:HIS261
|
4.8
|
33.2
|
1.0
|
|
O
|
C:ASN246
|
4.8
|
30.2
|
1.0
|
|
Magnesium binding site 8 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 8 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 8 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg402
b:30.8
occ:1.00
|
O
|
C:HOH540
|
2.0
|
27.3
|
1.0
|
|
OD2
|
C:ASP102
|
2.2
|
26.4
|
1.0
|
|
O
|
C:HOH548
|
2.3
|
28.1
|
1.0
|
|
O6
|
C:POP404
|
2.4
|
34.8
|
1.0
|
|
OD2
|
C:ASP106
|
2.6
|
29.0
|
1.0
|
|
O4
|
C:POP404
|
2.8
|
28.2
|
1.0
|
|
P2
|
C:POP404
|
3.2
|
28.5
|
1.0
|
|
CG
|
C:ASP102
|
3.2
|
23.2
|
1.0
|
|
CG
|
C:ASP106
|
3.5
|
32.6
|
1.0
|
|
O
|
C:HOH519
|
3.5
|
30.0
|
1.0
|
|
OD1
|
C:ASP102
|
3.7
|
26.7
|
1.0
|
|
OD1
|
C:ASP106
|
3.7
|
29.8
|
1.0
|
|
O
|
C:THR203
|
3.7
|
31.1
|
1.0
|
|
NH1
|
C:ARG200
|
3.8
|
25.5
|
1.0
|
|
C7
|
C:BTM405
|
3.9
|
30.2
|
1.0
|
|
MG
|
C:MG403
|
4.1
|
32.4
|
1.0
|
|
O
|
C:POP404
|
4.2
|
26.1
|
1.0
|
|
OE1
|
C:GLN179
|
4.3
|
38.3
|
1.0
|
|
O5
|
C:POP404
|
4.3
|
26.4
|
1.0
|
|
CB
|
C:ASP102
|
4.5
|
23.5
|
1.0
|
|
O
|
C:ASP102
|
4.5
|
30.7
|
1.0
|
|
CB
|
C:THR203
|
4.5
|
27.7
|
1.0
|
|
C
|
C:THR203
|
4.7
|
28.4
|
1.0
|
|
OG1
|
C:THR203
|
4.7
|
36.3
|
1.0
|
|
CB
|
C:ASP106
|
4.9
|
31.9
|
1.0
|
|
CZ
|
C:ARG200
|
4.9
|
26.5
|
1.0
|
|
Magnesium binding site 9 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 9 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 9 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg403
b:32.4
occ:1.00
|
O
|
C:HOH519
|
1.8
|
30.0
|
1.0
|
|
O3
|
C:POP404
|
2.3
|
26.2
|
1.0
|
|
OD2
|
C:ASP106
|
2.3
|
29.0
|
1.0
|
|
O6
|
C:POP404
|
2.5
|
34.8
|
1.0
|
|
CG
|
C:ASP106
|
3.0
|
32.6
|
1.0
|
|
CB
|
C:ASP106
|
3.3
|
31.9
|
1.0
|
|
OD1
|
C:ASP103
|
3.4
|
23.5
|
1.0
|
|
OE2
|
C:GLU107
|
3.5
|
35.0
|
1.0
|
|
P1
|
C:POP404
|
3.6
|
32.6
|
1.0
|
|
NZ
|
C:LYS253
|
3.6
|
26.9
|
1.0
|
|
P2
|
C:POP404
|
3.7
|
28.5
|
1.0
|
|
NH2
|
C:ARG334
|
3.7
|
21.6
|
1.0
|
|
O
|
C:POP404
|
3.8
|
26.1
|
1.0
|
|
MG
|
C:MG402
|
4.1
|
30.8
|
1.0
|
|
OD1
|
C:ASP106
|
4.1
|
29.8
|
1.0
|
|
OD2
|
C:ASP102
|
4.4
|
26.4
|
1.0
|
|
O5
|
C:POP404
|
4.4
|
26.4
|
1.0
|
|
O1
|
C:POP404
|
4.4
|
23.8
|
1.0
|
|
MG
|
C:MG401
|
4.5
|
29.4
|
1.0
|
|
CD
|
C:GLU107
|
4.5
|
32.0
|
1.0
|
|
O
|
C:HOH548
|
4.6
|
28.1
|
1.0
|
|
CE
|
C:LYS253
|
4.6
|
27.9
|
1.0
|
|
O2
|
C:POP404
|
4.6
|
27.2
|
1.0
|
|
O
|
C:ASP102
|
4.7
|
30.7
|
1.0
|
|
CG
|
C:ASP103
|
4.7
|
26.4
|
1.0
|
|
OE1
|
C:GLU107
|
4.8
|
26.9
|
1.0
|
|
CA
|
C:ASP106
|
4.8
|
35.3
|
1.0
|
|
O4
|
C:POP404
|
4.9
|
28.2
|
1.0
|
|
CA
|
C:ASP103
|
5.0
|
27.6
|
1.0
|
|
Magnesium binding site 10 out
of 12 in 8h6u
Go back to
Magnesium Binding Sites List in 8h6u
Magnesium binding site 10 out
of 12 in the Class I Sesquiterpene Synthase BCBOT2 (Complex)
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 10 of Class I Sesquiterpene Synthase BCBOT2 (Complex) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg401
b:37.1
occ:1.00
|
O3
|
D:POP404
|
1.8
|
34.4
|
1.0
|
|
O
|
D:HOH524
|
1.8
|
37.2
|
1.0
|
|
O6
|
D:POP404
|
2.1
|
34.8
|
1.0
|
|
OG
|
D:SER250
|
2.4
|
35.7
|
1.0
|
|
OD1
|
D:ASN246
|
2.4
|
37.0
|
1.0
|
|
P1
|
D:POP404
|
2.9
|
33.9
|
1.0
|
|
CB
|
D:SER250
|
3.1
|
36.0
|
1.0
|
|
P2
|
D:POP404
|
3.2
|
36.8
|
1.0
|
|
O1
|
D:POP404
|
3.3
|
33.8
|
1.0
|
|
O
|
D:POP404
|
3.3
|
31.7
|
1.0
|
|
CG
|
D:ASN246
|
3.4
|
33.8
|
1.0
|
|
OD2
|
D:ASP254
|
3.7
|
43.8
|
1.0
|
|
ND2
|
D:ASN246
|
3.7
|
33.3
|
1.0
|
|
OD1
|
D:ASP254
|
4.0
|
40.1
|
1.0
|
|
O4
|
D:POP404
|
4.0
|
37.3
|
1.0
|
|
O
|
D:HOH544
|
4.0
|
26.1
|
1.0
|
|
NH2
|
D:ARG200
|
4.0
|
28.0
|
1.0
|
|
O2
|
D:POP404
|
4.2
|
34.5
|
1.0
|
|
CG
|
D:ASP254
|
4.3
|
42.5
|
1.0
|
|
O5
|
D:POP404
|
4.5
|
31.5
|
1.0
|
|
CA
|
D:SER250
|
4.6
|
35.7
|
1.0
|
|
MG
|
D:MG402
|
4.6
|
39.7
|
1.0
|
|
O
|
D:ASN246
|
4.7
|
36.1
|
1.0
|
|
OD1
|
D:ASP247
|
4.7
|
41.6
|
1.0
|
|
CB
|
D:ASN246
|
4.7
|
29.4
|
1.0
|
|
O
|
D:SER250
|
4.8
|
36.7
|
1.0
|
|
OH
|
D:TYR335
|
4.8
|
32.5
|
1.0
|
|
C
|
D:ASN246
|
4.9
|
33.1
|
1.0
|
|
C
|
D:SER250
|
4.9
|
40.7
|
1.0
|
|
O
|
D:HIS261
|
4.9
|
36.9
|
1.0
|
|
CE
|
D:LYS253
|
5.0
|
34.8
|
1.0
|
|
Reference:
T.Lou,
A.Li,
H.Xu,
J.Pan,
B.Xing,
R.Wu,
J.S.Dickschat,
D.Yang,
M.Ma.
Structural Insights Into Three Sesquiterpene Synthases For the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion By Structure-Based Mutagenesis. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37018048
DOI: 10.1021/JACS.3C00278
Page generated: Thu Dec 28 09:08:44 2023
|
