Fluorine in PDB 8f85: Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851
Enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851
All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851:
1.5.1.3;
Protein crystallography data
The structure of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851, PDB code: 8f85
was solved by
Seattle Structural Genomics Center For Infectious Disease,
Seattlestructural Genomics Center For Infectious Disease (Ssgcid),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
23.74 /
1.15
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
28.751,
66.156,
44.042,
90,
91.73,
90
|
R / Rfree (%)
|
12.4 /
13.1
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851
(pdb code 8f85). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851, PDB code: 8f85:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 8f85
Go back to
Fluorine Binding Sites List in 8f85
Fluorine binding site 1 out
of 3 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F202
b:12.4
occ:1.00
|
F1
|
A:XKI202
|
0.0
|
12.4
|
1.0
|
C19
|
A:XKI202
|
1.3
|
10.7
|
1.0
|
F3
|
A:XKI202
|
2.1
|
11.4
|
1.0
|
F2
|
A:XKI202
|
2.1
|
11.3
|
1.0
|
C18
|
A:XKI202
|
2.4
|
10.1
|
1.0
|
C20
|
A:XKI202
|
2.7
|
11.9
|
1.0
|
CG2
|
A:ILE22
|
3.1
|
13.9
|
1.0
|
CG1
|
A:ILE22
|
3.3
|
12.5
|
1.0
|
CD1
|
A:ILE22
|
3.4
|
12.6
|
1.0
|
O
|
A:HOH374
|
3.4
|
14.0
|
1.0
|
C17
|
A:XKI202
|
3.6
|
10.0
|
1.0
|
N7N
|
A:NAP201
|
3.6
|
10.0
|
1.0
|
CZ2
|
A:TRP24
|
3.8
|
12.8
|
1.0
|
CB
|
A:ILE22
|
3.8
|
13.0
|
1.0
|
NE1
|
A:TRP24
|
3.8
|
12.9
|
1.0
|
CE2
|
A:TRP24
|
4.0
|
12.3
|
1.0
|
C21
|
A:XKI202
|
4.1
|
12.2
|
1.0
|
C7N
|
A:NAP201
|
4.2
|
10.1
|
1.0
|
C16
|
A:XKI202
|
4.2
|
9.4
|
1.0
|
O
|
A:HOH398
|
4.2
|
20.5
|
1.0
|
OD2
|
A:ASP29
|
4.5
|
11.0
|
1.0
|
CB
|
A:ALA9
|
4.6
|
10.4
|
1.0
|
O7N
|
A:NAP201
|
4.7
|
11.4
|
1.0
|
N4
|
A:XKI202
|
4.7
|
9.5
|
1.0
|
C23
|
A:XKI202
|
4.7
|
10.8
|
1.0
|
CH2
|
A:TRP24
|
4.7
|
13.3
|
1.0
|
C3N
|
A:NAP201
|
4.8
|
9.9
|
1.0
|
C3
|
A:XKI202
|
4.8
|
9.1
|
1.0
|
CD1
|
A:TRP24
|
4.9
|
13.5
|
1.0
|
C22
|
A:XKI202
|
4.9
|
11.3
|
1.0
|
O1
|
A:XKI202
|
4.9
|
9.6
|
1.0
|
|
Fluorine binding site 2 out
of 3 in 8f85
Go back to
Fluorine Binding Sites List in 8f85
Fluorine binding site 2 out
of 3 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F202
b:11.3
occ:1.00
|
F2
|
A:XKI202
|
0.0
|
11.3
|
1.0
|
C19
|
A:XKI202
|
1.3
|
10.7
|
1.0
|
F3
|
A:XKI202
|
2.1
|
11.4
|
1.0
|
F1
|
A:XKI202
|
2.1
|
12.4
|
1.0
|
C18
|
A:XKI202
|
2.3
|
10.1
|
1.0
|
C7N
|
A:NAP201
|
3.0
|
10.1
|
1.0
|
O1
|
A:XKI202
|
3.1
|
9.6
|
1.0
|
C17
|
A:XKI202
|
3.1
|
10.0
|
1.0
|
N7N
|
A:NAP201
|
3.2
|
10.0
|
1.0
|
C3N
|
A:NAP201
|
3.2
|
9.9
|
1.0
|
C16
|
A:XKI202
|
3.2
|
9.4
|
1.0
|
CD1
|
A:ILE22
|
3.3
|
12.6
|
1.0
|
C20
|
A:XKI202
|
3.3
|
11.9
|
1.0
|
C3
|
A:XKI202
|
3.3
|
9.1
|
1.0
|
O7N
|
A:NAP201
|
3.4
|
11.4
|
1.0
|
C4N
|
A:NAP201
|
3.7
|
10.1
|
1.0
|
C2N
|
A:NAP201
|
3.7
|
9.8
|
1.0
|
CG1
|
A:ILE22
|
3.8
|
12.5
|
1.0
|
N4
|
A:XKI202
|
4.2
|
9.5
|
1.0
|
C6
|
A:XKI202
|
4.2
|
11.9
|
1.0
|
C2
|
A:XKI202
|
4.3
|
9.0
|
1.0
|
C23
|
A:XKI202
|
4.3
|
10.8
|
1.0
|
C4
|
A:XKI202
|
4.3
|
9.7
|
1.0
|
C21
|
A:XKI202
|
4.5
|
12.2
|
1.0
|
N1N
|
A:NAP201
|
4.5
|
9.8
|
1.0
|
C5N
|
A:NAP201
|
4.5
|
11.3
|
1.0
|
C5
|
A:XKI202
|
4.6
|
11.2
|
1.0
|
O
|
A:HOH332
|
4.6
|
15.3
|
1.0
|
CG2
|
A:ILE22
|
4.7
|
13.9
|
1.0
|
CB
|
A:ILE22
|
4.9
|
13.0
|
1.0
|
C22
|
A:XKI202
|
4.9
|
11.3
|
1.0
|
C6N
|
A:NAP201
|
4.9
|
10.4
|
1.0
|
C1
|
A:XKI202
|
4.9
|
9.4
|
1.0
|
N3
|
A:XKI202
|
4.9
|
8.9
|
1.0
|
|
Fluorine binding site 3 out
of 3 in 8f85
Go back to
Fluorine Binding Sites List in 8f85
Fluorine binding site 3 out
of 3 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F202
b:11.4
occ:1.00
|
F3
|
A:XKI202
|
0.0
|
11.4
|
1.0
|
C19
|
A:XKI202
|
1.3
|
10.7
|
1.0
|
F1
|
A:XKI202
|
2.1
|
12.4
|
1.0
|
F2
|
A:XKI202
|
2.1
|
11.3
|
1.0
|
C18
|
A:XKI202
|
2.4
|
10.1
|
1.0
|
C16
|
A:XKI202
|
2.7
|
9.4
|
1.0
|
C17
|
A:XKI202
|
2.9
|
10.0
|
1.0
|
N4
|
A:XKI202
|
2.9
|
9.5
|
1.0
|
CB
|
A:ALA9
|
3.2
|
10.4
|
1.0
|
O7N
|
A:NAP201
|
3.3
|
11.4
|
1.0
|
N7N
|
A:NAP201
|
3.3
|
10.0
|
1.0
|
C3
|
A:XKI202
|
3.3
|
9.1
|
1.0
|
C7N
|
A:NAP201
|
3.3
|
10.1
|
1.0
|
OD2
|
A:ASP29
|
3.4
|
11.0
|
1.0
|
C20
|
A:XKI202
|
3.5
|
11.9
|
1.0
|
C1
|
A:XKI202
|
3.6
|
9.4
|
1.0
|
O
|
A:HOH374
|
3.7
|
14.0
|
1.0
|
N
|
A:ALA9
|
3.9
|
9.4
|
1.0
|
O1
|
A:XKI202
|
3.9
|
9.6
|
1.0
|
C2
|
A:XKI202
|
4.0
|
9.0
|
1.0
|
CA
|
A:ALA9
|
4.1
|
9.8
|
1.0
|
N2
|
A:XKI202
|
4.1
|
9.2
|
1.0
|
C23
|
A:XKI202
|
4.2
|
10.8
|
1.0
|
C3N
|
A:NAP201
|
4.3
|
9.9
|
1.0
|
CZ2
|
A:TRP24
|
4.4
|
12.8
|
1.0
|
N1
|
A:XKI202
|
4.4
|
10.1
|
1.0
|
O
|
A:ALA9
|
4.4
|
10.9
|
1.0
|
CG
|
A:ASP29
|
4.5
|
11.0
|
1.0
|
C
|
A:ALA9
|
4.7
|
10.2
|
1.0
|
C21
|
A:XKI202
|
4.7
|
12.2
|
1.0
|
NE1
|
A:TRP24
|
4.8
|
12.9
|
1.0
|
CD1
|
A:ILE22
|
4.8
|
12.6
|
1.0
|
C4N
|
A:NAP201
|
4.9
|
10.1
|
1.0
|
C
|
A:TRP8
|
4.9
|
9.0
|
1.0
|
OD1
|
A:ASP29
|
4.9
|
11.8
|
1.0
|
C22
|
A:XKI202
|
5.0
|
11.3
|
1.0
|
CE2
|
A:TRP24
|
5.0
|
12.3
|
1.0
|
|
Reference:
S.Lovell,
K.P.Battaile,
B.L.Staker.
Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851 To Be Published.
Page generated: Fri Aug 2 18:34:03 2024
|