Phosphorus in PDB 1ai9: Candida Albicans Dihydrofolate Reductase
Enzymatic activity of Candida Albicans Dihydrofolate Reductase
All present enzymatic activity of Candida Albicans Dihydrofolate Reductase:
1.5.1.3;
Protein crystallography data
The structure of Candida Albicans Dihydrofolate Reductase, PDB code: 1ai9
was solved by
M.Whitlow,
A.J.Howard,
D.Stewart,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
10.00 /
1.85
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
77.200,
67.570,
38.660,
90.00,
93.06,
90.00
|
R / Rfree (%)
|
n/a /
n/a
|
Phosphorus Binding Sites:
The binding sites of Phosphorus atom in the Candida Albicans Dihydrofolate Reductase
(pdb code 1ai9). This binding sites where shown within
5.0 Angstroms radius around Phosphorus atom.
In total 6 binding sites of Phosphorus where determined in the
Candida Albicans Dihydrofolate Reductase, PDB code: 1ai9:
Jump to Phosphorus binding site number:
1;
2;
3;
4;
5;
6;
Phosphorus binding site 1 out
of 6 in 1ai9
Go back to
Phosphorus Binding Sites List in 1ai9
Phosphorus binding site 1 out
of 6 in the Candida Albicans Dihydrofolate Reductase
Mono view
Stereo pair view
|
A full contact list of Phosphorus with other atoms in the P binding
site number 1 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:P193
b:17.0
occ:1.00
|
PA
|
A:NDP193
|
0.0
|
17.0
|
1.0
|
O1A
|
A:NDP193
|
1.5
|
16.2
|
1.0
|
O2A
|
A:NDP193
|
1.5
|
17.1
|
1.0
|
O3
|
A:NDP193
|
1.5
|
17.4
|
1.0
|
O5B
|
A:NDP193
|
1.6
|
18.3
|
1.0
|
C5B
|
A:NDP193
|
2.7
|
19.6
|
1.0
|
PN
|
A:NDP193
|
3.0
|
18.0
|
1.0
|
N
|
A:GLY114
|
3.5
|
11.5
|
1.0
|
O2N
|
A:NDP193
|
3.5
|
17.7
|
1.0
|
CA
|
A:GLY114
|
3.5
|
10.8
|
1.0
|
O5D
|
A:NDP193
|
3.6
|
18.0
|
1.0
|
OG1
|
A:THR58
|
3.8
|
12.4
|
1.0
|
C4B
|
A:NDP193
|
3.9
|
20.4
|
1.0
|
CB
|
A:LYS57
|
4.0
|
16.4
|
1.0
|
O1N
|
A:NDP193
|
4.1
|
18.7
|
1.0
|
C
|
A:GLY114
|
4.1
|
11.0
|
1.0
|
CA
|
A:GLY55
|
4.2
|
11.4
|
1.0
|
N
|
A:THR58
|
4.2
|
11.6
|
1.0
|
O4B
|
A:NDP193
|
4.2
|
20.9
|
1.0
|
CG1
|
A:ILE117
|
4.3
|
12.1
|
1.0
|
N
|
A:ALA115
|
4.4
|
11.7
|
1.0
|
C5D
|
A:NDP193
|
4.4
|
19.6
|
1.0
|
CD
|
A:LYS57
|
4.5
|
22.1
|
1.0
|
N
|
A:LYS57
|
4.6
|
11.9
|
1.0
|
C
|
A:GLY55
|
4.6
|
12.3
|
1.0
|
C
|
A:GLY113
|
4.6
|
10.9
|
1.0
|
N
|
A:GLU116
|
4.6
|
12.0
|
1.0
|
CA
|
A:LYS57
|
4.7
|
12.6
|
1.0
|
CG
|
A:LYS57
|
4.7
|
20.1
|
1.0
|
N
|
A:ILE117
|
4.8
|
11.3
|
1.0
|
CB
|
A:THR58
|
4.8
|
10.9
|
1.0
|
N
|
A:GLY55
|
4.8
|
9.8
|
1.0
|
O
|
A:GLY114
|
4.8
|
9.9
|
1.0
|
C
|
A:LYS57
|
4.9
|
12.4
|
1.0
|
O
|
A:GLY55
|
4.9
|
11.1
|
1.0
|
CB
|
A:GLU116
|
4.9
|
16.0
|
1.0
|
CB
|
A:ILE117
|
5.0
|
11.3
|
1.0
|
O
|
A:HOH352
|
5.0
|
21.5
|
0.8
|
|
Phosphorus binding site 2 out
of 6 in 1ai9
Go back to
Phosphorus Binding Sites List in 1ai9
Phosphorus binding site 2 out
of 6 in the Candida Albicans Dihydrofolate Reductase
Mono view
Stereo pair view
|
A full contact list of Phosphorus with other atoms in the P binding
site number 2 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:P193
b:18.0
occ:1.00
|
PN
|
A:NDP193
|
0.0
|
18.0
|
1.0
|
O2N
|
A:NDP193
|
1.5
|
17.7
|
1.0
|
O1N
|
A:NDP193
|
1.5
|
18.7
|
1.0
|
O5D
|
A:NDP193
|
1.6
|
18.0
|
1.0
|
O3
|
A:NDP193
|
1.6
|
17.4
|
1.0
|
C5D
|
A:NDP193
|
2.6
|
19.6
|
1.0
|
PA
|
A:NDP193
|
3.0
|
17.0
|
1.0
|
O2A
|
A:NDP193
|
3.3
|
17.1
|
1.0
|
C4D
|
A:NDP193
|
3.8
|
19.8
|
1.0
|
O5B
|
A:NDP193
|
3.8
|
18.3
|
1.0
|
N
|
A:ALA115
|
3.9
|
11.7
|
1.0
|
O
|
A:HOH352
|
3.9
|
21.5
|
0.8
|
O1A
|
A:NDP193
|
3.9
|
16.2
|
1.0
|
CD
|
A:LYS57
|
4.0
|
22.1
|
1.0
|
O
|
A:HOH360
|
4.2
|
20.6
|
0.5
|
N
|
A:GLU116
|
4.2
|
12.0
|
1.0
|
C5B
|
A:NDP193
|
4.3
|
19.6
|
1.0
|
CB
|
A:ALA115
|
4.3
|
14.6
|
1.0
|
CA
|
A:GLY114
|
4.4
|
10.8
|
1.0
|
O4D
|
A:NDP193
|
4.5
|
19.7
|
1.0
|
C
|
A:GLY114
|
4.6
|
11.0
|
1.0
|
CB
|
A:LYS57
|
4.6
|
16.4
|
1.0
|
CA
|
A:ALA115
|
4.6
|
12.2
|
1.0
|
CB
|
A:GLU116
|
4.9
|
16.0
|
1.0
|
C
|
A:ALA115
|
5.0
|
12.3
|
1.0
|
CE
|
A:LYS57
|
5.0
|
24.6
|
1.0
|
C3D
|
A:NDP193
|
5.0
|
20.2
|
1.0
|
CG
|
A:LYS57
|
5.0
|
20.1
|
1.0
|
|
Phosphorus binding site 3 out
of 6 in 1ai9
Go back to
Phosphorus Binding Sites List in 1ai9
Phosphorus binding site 3 out
of 6 in the Candida Albicans Dihydrofolate Reductase
Mono view
Stereo pair view
|
A full contact list of Phosphorus with other atoms in the P binding
site number 3 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:P193
b:24.1
occ:1.00
|
P2B
|
A:NDP193
|
0.0
|
24.1
|
1.0
|
O2X
|
A:NDP193
|
1.4
|
23.9
|
1.0
|
O3X
|
A:NDP193
|
1.5
|
24.7
|
1.0
|
O1X
|
A:NDP193
|
1.6
|
24.2
|
1.0
|
O2B
|
A:NDP193
|
1.6
|
22.3
|
1.0
|
C2B
|
A:NDP193
|
2.6
|
22.1
|
1.0
|
OG
|
A:SER78
|
3.4
|
14.6
|
1.0
|
NH1
|
A:ARG79
|
3.6
|
28.0
|
1.0
|
C3B
|
A:NDP193
|
3.6
|
21.5
|
1.0
|
O3B
|
A:NDP193
|
3.7
|
22.6
|
1.0
|
N
|
A:ARG79
|
3.8
|
15.5
|
1.0
|
C1B
|
A:NDP193
|
3.8
|
21.7
|
1.0
|
CB
|
A:SER78
|
3.9
|
14.8
|
1.0
|
NE
|
A:ARG56
|
3.9
|
25.0
|
1.0
|
NH2
|
A:ARG56
|
4.0
|
25.2
|
1.0
|
CA
|
A:SER78
|
4.0
|
13.3
|
1.0
|
CZ
|
A:ARG56
|
4.4
|
26.7
|
1.0
|
C
|
A:SER78
|
4.4
|
13.7
|
1.0
|
C4B
|
A:NDP193
|
4.5
|
20.4
|
1.0
|
CZ
|
A:ARG79
|
4.6
|
27.2
|
1.0
|
N9A
|
A:NDP193
|
4.7
|
22.2
|
1.0
|
CD
|
A:ARG56
|
4.7
|
22.2
|
1.0
|
O4B
|
A:NDP193
|
4.8
|
20.9
|
1.0
|
CB
|
A:ARG79
|
4.8
|
19.4
|
1.0
|
CA
|
A:ARG79
|
4.8
|
17.1
|
1.0
|
NH2
|
A:ARG79
|
4.8
|
27.8
|
1.0
|
CB
|
A:ARG56
|
4.9
|
15.4
|
1.0
|
N
|
A:SER80
|
4.9
|
18.0
|
1.0
|
|
Phosphorus binding site 4 out
of 6 in 1ai9
Go back to
Phosphorus Binding Sites List in 1ai9
Phosphorus binding site 4 out
of 6 in the Candida Albicans Dihydrofolate Reductase
Mono view
Stereo pair view
|
A full contact list of Phosphorus with other atoms in the P binding
site number 4 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:P193
b:10.1
occ:1.00
|
PA
|
B:NDP193
|
0.0
|
10.1
|
1.0
|
O2A
|
B:NDP193
|
1.4
|
10.6
|
1.0
|
O1A
|
B:NDP193
|
1.5
|
10.6
|
1.0
|
O5B
|
B:NDP193
|
1.6
|
10.7
|
1.0
|
O3
|
B:NDP193
|
1.6
|
12.2
|
1.0
|
C5B
|
B:NDP193
|
2.7
|
11.4
|
1.0
|
PN
|
B:NDP193
|
3.0
|
13.5
|
1.0
|
O5D
|
B:NDP193
|
3.4
|
14.8
|
1.0
|
N
|
B:GLY114
|
3.5
|
9.9
|
1.0
|
O2N
|
B:NDP193
|
3.5
|
14.8
|
1.0
|
CA
|
B:GLY114
|
3.8
|
10.3
|
1.0
|
C4B
|
B:NDP193
|
4.0
|
10.9
|
1.0
|
CA
|
B:GLY55
|
4.0
|
8.4
|
1.0
|
OG1
|
B:THR58
|
4.0
|
10.9
|
1.0
|
C5D
|
B:NDP193
|
4.1
|
17.2
|
1.0
|
CB
|
B:LYS57
|
4.1
|
13.0
|
1.0
|
O1N
|
B:NDP193
|
4.2
|
14.1
|
1.0
|
C
|
B:GLY114
|
4.2
|
10.1
|
1.0
|
N
|
B:THR58
|
4.3
|
12.6
|
1.0
|
N
|
B:LYS57
|
4.3
|
11.8
|
1.0
|
C
|
B:GLY55
|
4.3
|
9.4
|
1.0
|
CG1
|
B:ILE117
|
4.3
|
8.3
|
1.0
|
O4B
|
B:NDP193
|
4.4
|
11.4
|
1.0
|
CG
|
B:LYS57
|
4.4
|
14.8
|
1.0
|
C
|
B:GLY113
|
4.5
|
9.2
|
1.0
|
CA
|
B:LYS57
|
4.6
|
11.9
|
1.0
|
N
|
B:ALA115
|
4.6
|
10.7
|
1.0
|
O
|
B:GLY55
|
4.6
|
9.8
|
1.0
|
N
|
B:GLY55
|
4.6
|
8.0
|
1.0
|
O
|
B:GLY113
|
4.7
|
9.2
|
1.0
|
CB
|
B:THR58
|
4.8
|
12.2
|
1.0
|
N
|
B:GLU116
|
4.8
|
8.6
|
1.0
|
O
|
B:GLY114
|
4.8
|
11.1
|
1.0
|
N
|
B:ARG56
|
4.8
|
11.1
|
1.0
|
C
|
B:LYS57
|
4.9
|
11.9
|
1.0
|
N
|
B:ILE117
|
4.9
|
7.2
|
1.0
|
CB
|
B:GLU116
|
4.9
|
8.5
|
1.0
|
CD
|
B:LYS57
|
4.9
|
17.6
|
1.0
|
|
Phosphorus binding site 5 out
of 6 in 1ai9
Go back to
Phosphorus Binding Sites List in 1ai9
Phosphorus binding site 5 out
of 6 in the Candida Albicans Dihydrofolate Reductase
Mono view
Stereo pair view
|
A full contact list of Phosphorus with other atoms in the P binding
site number 5 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:P193
b:13.5
occ:1.00
|
PN
|
B:NDP193
|
0.0
|
13.5
|
1.0
|
O2N
|
B:NDP193
|
1.4
|
14.8
|
1.0
|
O1N
|
B:NDP193
|
1.5
|
14.1
|
1.0
|
O5D
|
B:NDP193
|
1.6
|
14.8
|
1.0
|
O3
|
B:NDP193
|
1.6
|
12.2
|
1.0
|
C5D
|
B:NDP193
|
2.6
|
17.2
|
1.0
|
PA
|
B:NDP193
|
3.0
|
10.1
|
1.0
|
O2A
|
B:NDP193
|
3.3
|
10.6
|
1.0
|
C4D
|
B:NDP193
|
3.8
|
19.4
|
1.0
|
O1A
|
B:NDP193
|
3.8
|
10.6
|
1.0
|
O
|
B:HOH264
|
4.0
|
15.9
|
0.8
|
O5B
|
B:NDP193
|
4.0
|
10.7
|
1.0
|
N
|
B:ALA115
|
4.0
|
10.7
|
1.0
|
C5B
|
B:NDP193
|
4.2
|
11.4
|
1.0
|
CD
|
B:LYS57
|
4.2
|
17.6
|
1.0
|
N
|
B:GLU116
|
4.3
|
8.6
|
1.0
|
O4D
|
B:NDP193
|
4.5
|
19.4
|
1.0
|
C
|
B:GLY114
|
4.6
|
10.1
|
1.0
|
CB
|
B:ALA115
|
4.6
|
10.3
|
1.0
|
CA
|
B:GLY114
|
4.6
|
10.3
|
1.0
|
CA
|
B:ALA115
|
4.6
|
9.2
|
1.0
|
CB
|
B:LYS57
|
4.6
|
13.0
|
1.0
|
CG
|
B:LYS57
|
4.7
|
14.8
|
1.0
|
CB
|
B:GLU116
|
4.8
|
8.5
|
1.0
|
|
Phosphorus binding site 6 out
of 6 in 1ai9
Go back to
Phosphorus Binding Sites List in 1ai9
Phosphorus binding site 6 out
of 6 in the Candida Albicans Dihydrofolate Reductase
Mono view
Stereo pair view
|
A full contact list of Phosphorus with other atoms in the P binding
site number 6 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:P193
b:10.7
occ:1.00
|
P2B
|
B:NDP193
|
0.0
|
10.7
|
1.0
|
O3X
|
B:NDP193
|
1.5
|
10.4
|
1.0
|
O2X
|
B:NDP193
|
1.5
|
9.1
|
1.0
|
O1X
|
B:NDP193
|
1.5
|
11.8
|
1.0
|
O2B
|
B:NDP193
|
1.7
|
10.8
|
1.0
|
C2B
|
B:NDP193
|
2.7
|
10.8
|
1.0
|
O
|
B:HOH350
|
3.4
|
13.5
|
0.6
|
O3B
|
B:NDP193
|
3.5
|
11.0
|
1.0
|
OG
|
B:SER78
|
3.5
|
10.7
|
1.0
|
C3B
|
B:NDP193
|
3.6
|
11.0
|
1.0
|
NH2
|
B:ARG56
|
3.7
|
18.3
|
1.0
|
NH1
|
B:ARG79
|
3.8
|
9.5
|
0.5
|
C1B
|
B:NDP193
|
4.0
|
10.6
|
1.0
|
N
|
B:ARG79
|
4.1
|
12.8
|
1.0
|
CA
|
B:SER78
|
4.1
|
9.2
|
1.0
|
CB
|
B:SER78
|
4.2
|
9.1
|
1.0
|
C4B
|
B:NDP193
|
4.4
|
10.9
|
1.0
|
CZ
|
B:ARG56
|
4.4
|
21.5
|
1.0
|
NE
|
B:ARG56
|
4.4
|
20.7
|
1.0
|
CD
|
B:ARG56
|
4.4
|
18.8
|
1.0
|
C
|
B:SER78
|
4.7
|
10.3
|
1.0
|
CB
|
B:ARG56
|
4.7
|
12.7
|
1.0
|
O4B
|
B:NDP193
|
4.7
|
11.4
|
1.0
|
CZ
|
B:ARG79
|
4.7
|
12.4
|
0.5
|
|
Reference:
M.Whitlow,
A.J.Howard,
D.Stewart,
K.D.Hardman,
L.F.Kuyper,
D.P.Baccanari,
M.E.Fling,
R.L.Tansik.
X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and An Inhibited Ternary Complex. J.Biol.Chem. V. 272 30289 1997.
ISSN: ISSN 0021-9258
PubMed: 9374515
DOI: 10.1074/JBC.272.48.30289
Page generated: Fri Sep 25 12:58:43 2020
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