Fluorine in PDB 7m9r: Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44
Enzymatic activity of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44
All present enzymatic activity of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44:
3.4.23.16;
Protein crystallography data
The structure of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44, PDB code: 7m9r
was solved by
G.J.Lockbaum,
C.A.Schiffer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
23.53 /
1.89
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
50.909,
58.799,
61.637,
90,
90,
90
|
R / Rfree (%)
|
19.1 /
23.3
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44
(pdb code 7m9r). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the
Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44, PDB code: 7m9r:
Jump to Fluorine binding site number:
1;
2;
Fluorine binding site 1 out
of 2 in 7m9r
Go back to
Fluorine Binding Sites List in 7m9r
Fluorine binding site 1 out
of 2 in the Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F101
b:27.0
occ:1.00
|
F35
|
A:YUP101
|
0.0
|
27.0
|
1.0
|
C31
|
A:YUP101
|
1.4
|
19.8
|
1.0
|
HA
|
A:ILE50
|
2.4
|
21.2
|
1.0
|
C32
|
A:YUP101
|
2.5
|
17.9
|
1.0
|
C30
|
A:YUP101
|
2.5
|
15.5
|
1.0
|
HG2
|
B:PRO81
|
2.6
|
35.9
|
1.0
|
H321
|
A:YUP101
|
2.7
|
21.5
|
1.0
|
H301
|
A:YUP101
|
2.7
|
18.6
|
1.0
|
HG3
|
B:PRO81
|
2.7
|
35.9
|
1.0
|
N
|
A:ILE50
|
2.9
|
12.5
|
1.0
|
C
|
A:GLY49
|
2.9
|
15.8
|
1.0
|
CG
|
B:PRO81
|
3.0
|
29.8
|
1.0
|
CA
|
A:ILE50
|
3.0
|
17.6
|
1.0
|
O
|
A:GLY49
|
3.1
|
15.8
|
1.0
|
HD2
|
B:PRO81
|
3.2
|
28.1
|
1.0
|
HA2
|
A:GLY49
|
3.4
|
21.5
|
1.0
|
H
|
A:ILE50
|
3.4
|
15.1
|
1.0
|
HB
|
A:ILE50
|
3.6
|
22.7
|
1.0
|
CD
|
B:PRO81
|
3.6
|
23.3
|
1.0
|
HG13
|
A:ILE50
|
3.6
|
26.9
|
1.0
|
CA
|
A:GLY49
|
3.7
|
17.9
|
1.0
|
CB
|
A:ILE50
|
3.8
|
18.8
|
1.0
|
C29
|
A:YUP101
|
3.9
|
14.6
|
1.0
|
C33
|
A:YUP101
|
3.9
|
16.3
|
1.0
|
HD3
|
B:PRO81
|
3.9
|
28.1
|
1.0
|
CG1
|
A:ILE50
|
4.2
|
22.3
|
1.0
|
C
|
A:ILE50
|
4.3
|
19.7
|
1.0
|
HA3
|
A:GLY49
|
4.4
|
21.5
|
1.0
|
C34
|
A:YUP101
|
4.4
|
15.3
|
1.0
|
O
|
A:HOH282
|
4.4
|
38.1
|
1.0
|
CB
|
B:PRO81
|
4.4
|
32.2
|
1.0
|
H251
|
A:YUP101
|
4.5
|
21.0
|
1.0
|
HD11
|
B:ILE84
|
4.6
|
23.5
|
1.0
|
HB2
|
B:PRO81
|
4.6
|
38.7
|
1.0
|
N
|
A:GLY49
|
4.7
|
17.0
|
1.0
|
H252
|
A:YUP101
|
4.7
|
21.0
|
1.0
|
HG12
|
A:ILE50
|
4.7
|
26.9
|
1.0
|
O
|
A:ILE50
|
4.8
|
16.5
|
1.0
|
N
|
B:PRO81
|
4.9
|
22.8
|
1.0
|
O08
|
A:YUP101
|
4.9
|
13.2
|
1.0
|
O
|
A:HOH209
|
4.9
|
15.1
|
1.0
|
HB3
|
B:PRO81
|
4.9
|
38.7
|
1.0
|
O
|
B:HOH194
|
5.0
|
36.2
|
1.0
|
O
|
A:GLY48
|
5.0
|
23.5
|
1.0
|
OG1
|
B:THR80
|
5.0
|
21.3
|
1.0
|
|
Fluorine binding site 2 out
of 2 in 7m9r
Go back to
Fluorine Binding Sites List in 7m9r
Fluorine binding site 2 out
of 2 in the Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F101
b:21.0
occ:1.00
|
F36
|
A:YUP101
|
0.0
|
21.0
|
1.0
|
C33
|
A:YUP101
|
1.4
|
16.3
|
1.0
|
C32
|
A:YUP101
|
2.5
|
17.9
|
1.0
|
C34
|
A:YUP101
|
2.5
|
15.3
|
1.0
|
H262
|
A:YUP101
|
2.5
|
25.7
|
1.0
|
H321
|
A:YUP101
|
2.7
|
21.5
|
1.0
|
H341
|
A:YUP101
|
2.7
|
18.5
|
1.0
|
HH12
|
B:ARG8
|
3.1
|
24.9
|
1.0
|
HH22
|
B:ARG8
|
3.1
|
24.4
|
1.0
|
HG21
|
B:VAL82
|
3.1
|
40.4
|
1.0
|
NH1
|
B:ARG8
|
3.2
|
20.7
|
1.0
|
H261
|
A:YUP101
|
3.2
|
25.7
|
1.0
|
NH2
|
B:ARG8
|
3.2
|
20.2
|
1.0
|
CZ
|
B:ARG8
|
3.2
|
22.4
|
1.0
|
C26
|
A:YUP101
|
3.2
|
21.4
|
1.0
|
O
|
A:HOH222
|
3.6
|
18.3
|
1.0
|
HH11
|
B:ARG8
|
3.6
|
24.9
|
1.0
|
HH21
|
B:ARG8
|
3.7
|
24.4
|
1.0
|
HG23
|
B:VAL82
|
3.7
|
40.4
|
1.0
|
H252
|
A:YUP101
|
3.8
|
21.0
|
1.0
|
CG2
|
B:VAL82
|
3.8
|
33.6
|
1.0
|
C31
|
A:YUP101
|
3.9
|
19.8
|
1.0
|
C29
|
A:YUP101
|
3.9
|
14.6
|
1.0
|
C25
|
A:YUP101
|
3.9
|
17.4
|
1.0
|
O
|
B:HOH154
|
4.0
|
35.7
|
1.0
|
NE
|
B:ARG8
|
4.0
|
21.1
|
1.0
|
O
|
B:HOH134
|
4.0
|
43.0
|
1.0
|
HD22
|
B:LEU23
|
4.0
|
32.6
|
1.0
|
H251
|
A:YUP101
|
4.0
|
21.0
|
1.0
|
HB
|
B:VAL82
|
4.1
|
26.3
|
1.0
|
O
|
B:HOH194
|
4.2
|
36.2
|
1.0
|
HD3
|
B:ARG8
|
4.3
|
25.8
|
1.0
|
HE
|
B:ARG8
|
4.3
|
25.4
|
1.0
|
C30
|
A:YUP101
|
4.4
|
15.5
|
1.0
|
HD21
|
B:LEU23
|
4.4
|
32.6
|
1.0
|
HG11
|
B:VAL82
|
4.5
|
39.7
|
1.0
|
CB
|
B:VAL82
|
4.5
|
21.9
|
1.0
|
O27
|
A:YUP101
|
4.6
|
14.5
|
1.0
|
HG22
|
B:VAL82
|
4.6
|
40.4
|
1.0
|
O
|
A:GLY27
|
4.6
|
14.5
|
1.0
|
CD2
|
B:LEU23
|
4.6
|
27.1
|
1.0
|
CD
|
B:ARG8
|
4.7
|
21.4
|
1.0
|
HG2
|
B:PRO81
|
4.9
|
35.9
|
1.0
|
HD23
|
B:LEU23
|
4.9
|
32.6
|
1.0
|
|
Reference:
G.J.Lockbaum,
C.A.Schiffer.
Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44 To Be Published.
Page generated: Fri Aug 2 09:23:55 2024
|