Iodine in PDB 7lqp: Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
Protein crystallography data
The structure of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening, PDB code: 7lqp
was solved by
M.A.Gorman,
M.W.Parker,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
38.52 /
2.07
|
Space group
|
P 43
|
Cell size a, b, c (Å), α, β, γ (°)
|
46.421,
46.421,
137.999,
90,
90,
90
|
R / Rfree (%)
|
17.9 /
23.9
|
Iodine Binding Sites:
The binding sites of Iodine atom in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
(pdb code 7lqp). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the
Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening, PDB code: 7lqp:
Jump to Iodine binding site number:
1;
2;
3;
4;
5;
6;
Iodine binding site 1 out
of 6 in 7lqp
Go back to
Iodine Binding Sites List in 7lqp
Iodine binding site 1 out
of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 1 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I301
b:50.1
occ:0.90
|
CE
|
A:LYS71
|
3.3
|
34.5
|
1.0
|
O
|
A:HOH408
|
3.3
|
27.1
|
1.0
|
NZ
|
A:LYS71
|
3.4
|
38.4
|
1.0
|
CD
|
A:LYS71
|
3.6
|
30.4
|
1.0
|
N
|
A:LYS173
|
4.0
|
20.9
|
1.0
|
CB
|
A:LYS173
|
4.1
|
27.4
|
1.0
|
C33
|
B:YAV309
|
4.2
|
53.4
|
1.0
|
O
|
A:HOH435
|
4.3
|
33.9
|
1.0
|
CG1
|
A:VAL88
|
4.4
|
27.6
|
1.0
|
O58
|
B:YAV309
|
4.4
|
58.8
|
1.0
|
CG2
|
A:VAL88
|
4.5
|
29.1
|
1.0
|
C32
|
B:YAV309
|
4.6
|
52.0
|
1.0
|
CA
|
A:LYS173
|
4.6
|
20.9
|
1.0
|
CB
|
A:LEU172
|
4.6
|
33.9
|
1.0
|
N
|
A:LEU172
|
4.7
|
27.7
|
1.0
|
CG
|
A:LYS173
|
4.8
|
36.3
|
1.0
|
CB
|
A:VAL88
|
4.8
|
27.1
|
1.0
|
CB
|
A:HIS171
|
4.8
|
25.4
|
1.0
|
CD
|
A:LYS173
|
4.8
|
38.3
|
1.0
|
N34
|
B:YAV309
|
4.9
|
62.6
|
1.0
|
CG
|
A:LYS71
|
4.9
|
26.7
|
1.0
|
C35
|
B:YAV309
|
5.0
|
65.5
|
1.0
|
|
Iodine binding site 2 out
of 6 in 7lqp
Go back to
Iodine Binding Sites List in 7lqp
Iodine binding site 2 out
of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 2 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I302
b:27.4
occ:1.00
|
O
|
A:HOH432
|
2.8
|
28.7
|
1.0
|
N
|
A:GLY70
|
3.7
|
26.1
|
1.0
|
CB
|
A:HIS67
|
3.9
|
35.7
|
1.0
|
CA
|
A:GLY70
|
4.0
|
25.4
|
1.0
|
CA
|
A:LEU68
|
4.0
|
31.8
|
1.0
|
N
|
A:LEU68
|
4.1
|
34.0
|
1.0
|
C
|
A:LEU68
|
4.2
|
21.1
|
1.0
|
C
|
A:HIS67
|
4.2
|
30.1
|
1.0
|
N
|
A:GLU69
|
4.4
|
26.6
|
1.0
|
O
|
A:HIS67
|
4.5
|
29.1
|
1.0
|
O
|
A:LEU68
|
4.6
|
29.2
|
1.0
|
CA
|
A:HIS67
|
4.6
|
28.6
|
1.0
|
O
|
A:HOH413
|
4.6
|
35.1
|
1.0
|
N
|
A:LYS71
|
4.7
|
21.7
|
1.0
|
C
|
A:GLY70
|
4.8
|
22.4
|
1.0
|
C
|
A:GLU69
|
4.9
|
28.2
|
1.0
|
O
|
A:LYS71
|
4.9
|
23.7
|
1.0
|
CG
|
A:HIS67
|
5.0
|
35.0
|
1.0
|
|
Iodine binding site 3 out
of 6 in 7lqp
Go back to
Iodine Binding Sites List in 7lqp
Iodine binding site 3 out
of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 3 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I303
b:37.3
occ:1.00
|
CA
|
A:GLY189
|
3.1
|
64.4
|
1.0
|
N
|
A:ARG187
|
3.4
|
35.2
|
1.0
|
N
|
A:GLY189
|
3.8
|
67.2
|
1.0
|
O
|
A:ARG187
|
4.0
|
41.7
|
1.0
|
O
|
A:LYS188
|
4.0
|
59.6
|
1.0
|
CA
|
A:LYS186
|
4.1
|
19.6
|
1.0
|
C
|
A:LYS188
|
4.1
|
55.5
|
1.0
|
C
|
A:GLY189
|
4.1
|
50.8
|
1.0
|
CA
|
A:ARG187
|
4.2
|
40.7
|
1.0
|
C
|
A:ARG187
|
4.2
|
37.2
|
1.0
|
C
|
A:LYS186
|
4.2
|
29.8
|
1.0
|
O
|
A:LYS185
|
4.3
|
22.1
|
1.0
|
CG
|
A:LYS186
|
4.4
|
29.9
|
1.0
|
O
|
A:GLY189
|
4.5
|
62.0
|
1.0
|
CB
|
A:LYS186
|
4.8
|
24.2
|
1.0
|
|
Iodine binding site 4 out
of 6 in 7lqp
Go back to
Iodine Binding Sites List in 7lqp
Iodine binding site 4 out
of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 4 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I304
b:37.6
occ:0.91
|
CE
|
A:LYS103
|
3.6
|
39.5
|
1.0
|
O
|
B:HOH407
|
3.6
|
35.2
|
1.0
|
CG
|
A:GLU87
|
3.9
|
29.1
|
1.0
|
CD2
|
A:TYR99
|
4.0
|
32.0
|
1.0
|
CD
|
A:LYS103
|
4.0
|
36.6
|
1.0
|
CD1
|
A:PHE100
|
4.2
|
23.1
|
1.0
|
CA
|
A:PHE100
|
4.2
|
18.4
|
1.0
|
CE2
|
A:TYR99
|
4.3
|
33.9
|
1.0
|
CB
|
A:GLU87
|
4.4
|
23.4
|
1.0
|
CB
|
A:PHE100
|
4.5
|
22.9
|
1.0
|
N
|
A:PHE100
|
4.6
|
18.3
|
1.0
|
OE1
|
A:GLU87
|
4.8
|
30.7
|
1.0
|
O
|
A:HOH418
|
4.8
|
23.3
|
1.0
|
CG
|
A:PHE100
|
4.8
|
19.3
|
1.0
|
NZ
|
A:LYS103
|
4.8
|
36.8
|
1.0
|
CD
|
A:GLU87
|
4.8
|
30.2
|
1.0
|
|
Iodine binding site 5 out
of 6 in 7lqp
Go back to
Iodine Binding Sites List in 7lqp
Iodine binding site 5 out
of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 5 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I301
b:49.0
occ:1.00
|
O
|
B:HOH430
|
3.3
|
22.8
|
1.0
|
CB
|
B:LEU172
|
3.7
|
31.9
|
1.0
|
N
|
B:LYS173
|
3.8
|
24.2
|
1.0
|
N
|
B:LEU172
|
3.8
|
27.5
|
1.0
|
CE
|
B:LYS71
|
3.9
|
49.1
|
1.0
|
CB
|
B:LYS173
|
4.1
|
28.9
|
1.0
|
CA
|
B:LEU172
|
4.2
|
27.2
|
1.0
|
CE
|
B:LYS173
|
4.3
|
55.4
|
1.0
|
C
|
B:LEU172
|
4.4
|
21.9
|
1.0
|
CG
|
B:LYS173
|
4.4
|
45.6
|
1.0
|
CA
|
B:LYS173
|
4.5
|
29.3
|
1.0
|
CB
|
B:HIS171
|
4.6
|
26.6
|
1.0
|
NZ
|
B:LYS71
|
4.6
|
49.5
|
1.0
|
C
|
B:HIS171
|
4.6
|
24.7
|
1.0
|
CG
|
B:LEU172
|
4.7
|
32.5
|
1.0
|
CG
|
B:LYS71
|
4.8
|
40.0
|
1.0
|
CD2
|
B:LEU172
|
4.8
|
41.7
|
1.0
|
CG1
|
B:VAL88
|
4.8
|
38.7
|
1.0
|
CA
|
B:HIS171
|
4.9
|
24.5
|
1.0
|
CD
|
B:LYS71
|
4.9
|
45.0
|
1.0
|
|
Iodine binding site 6 out
of 6 in 7lqp
Go back to
Iodine Binding Sites List in 7lqp
Iodine binding site 6 out
of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 6 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I302
b:41.1
occ:0.93
|
NE2
|
B:HIS183
|
3.9
|
22.1
|
1.0
|
CE1
|
B:HIS183
|
4.0
|
22.6
|
1.0
|
CD
|
B:LYS188
|
4.1
|
37.3
|
1.0
|
CA
|
B:GLY82
|
4.3
|
19.8
|
1.0
|
CG
|
B:LYS188
|
4.3
|
24.1
|
1.0
|
O
|
B:GLY82
|
4.5
|
16.6
|
1.0
|
O
|
B:SER81
|
4.6
|
22.0
|
1.0
|
CB
|
B:LYS188
|
4.6
|
33.0
|
1.0
|
CE
|
B:MET154
|
4.8
|
63.5
|
1.0
|
C
|
B:GLY82
|
4.8
|
16.7
|
1.0
|
|
Reference:
M.A.Gorman,
M.W.Parker.
Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening To Be Published.
Page generated: Mon Aug 12 01:30:52 2024
|