Screening Results : Docking based on all models from entry : MARK4_HUMAN
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RUN0
RUN1
RUN2
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All Complexes
Atome Selection
Best pKd per Ligand
Best Position per Ligand (LPE)
Selection of Expert
Values:
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Details
Color code: [
Good
|
Correct
|
Uncertain
|
Dubius
] - pKd: [
‹nMol
|
‹μMol
|
‹mMol
| ›mMol]
pKd
LE
LPE < 1.5
LPE < 2.5
All LPE
LPE Spec
ALL_Candidates
103904216
103904503
103904591
103904600
103904601
103904684
103904806
103904807
103904960
103905107
103905185
103905419
103905531
103905616
103905648
103905684
Complex support
[Template
(Ident)
+ Anchor]
Model Quality
(QMean)
Position of Lig.
Study
Measure
1
5.4
1.6
103904601
3UOL
(34%)
+
0C7_A_3
QMean=0.520
P1
:
(8 Cplx.)
RUN2
pKi= 6.4
2
7.8
1.9
103904960
3V5P
(39%)
+
C88_A_2
QMean=0.492
P1
:
(3 Cplx.)
RUN1
pKi= 8.1
3
5.7
2.0
103905684
4DEB
(34%)
+
NHJ_A_2
QMean=0.445
P1
:
(5 Cplx.)
RUN2
pKi= 7.3
4
5.2
2.5
103904807
3HZT
(40%)
+
J60_A_7
QMean=0.538
P1
:
(5 Cplx.)
RUN2
pKi= 5.8
5
5.6
2.0
103904216
3UO5
(34%)
+
0BX_A_2
QMean=0.434
P1
:
(7 Cplx.)
RUN2
pKi= 6.4
6
8.2
1.8
103904591
3UP7
(34%)
+
0C9_A_2
QMean=0.419
P1
:
(9 Cplx.)
RUN0
pKi= 9.3
7
7.2
1.8
103905616
3UO5
(34%)
+
0BX_A_2
QMean=0.434
P1
:
(14 Cplx.)
RUN2
pKi= 7
8
8.2
1.6
103904960
3N51
(39%)
+
BK3_A_2
QMean=0.471
P1
:
(4 Cplx.)
RUN0
pKi= 8.1
9
4.8
1.5
103905648
3UO5
(34%)
+
0BX_A_2
QMean=0.434
P1
:
(4 Cplx.)
RUN1
pKi= 6
10
6.2
1.7
103904503
3V5P
(39%)
+
C88_A_2
QMean=0.492
P1
:
(7 Cplx.)
RUN1
pKi= 7.1
11
6.2
1.4
103904503
3UO4
(34%)
+
0C0_A_2
QMean=0.440
P1
:
(10 Cplx.)
RUN0
pKi= 7.1
12
7.4
2.0
103905616
3UOK
(34%)
+
0C6_B_4
QMean=0.466
P1
:
(10 Cplx.)
RUN0
pKi= 7
13
4.5
1.8
103904806
3UOD
(34%)
+
0C3_A_2
QMean=0.476
P1
:
(4 Cplx.)
RUN1
pKi= 6.6
14
7.3
1.6
103904591
3UOK
(34%)
+
0C6_B_4
QMean=0.466
P1
:
(11 Cplx.)
RUN1
pKi= 9.3
15
6.7
1.5
103904601
3UOJ
(34%)
+
0C5_B_4
QMean=0.460
P1
:
(5 Cplx.)
RUN1
pKi= 6.4
16
5.9
2.0
103904601
3UOL
(34%)
+
0C7_A_3
QMean=0.520
P1
:
(3 Cplx.)
RUN0
pKi= 6.4
17
6.5
1.8
103904216
3EFW
(34%)
+
AK8_A_3
QMean=0.472
P1
:
(4 Cplx.)
RUN0
pKi= 6.4
18
6.0
1.7
103904503
3UO4
(34%)
+
0C0_A_2
QMean=0.440
P1
:
(10 Cplx.)
RUN2
pKi= 7.1
19
6.7
2.2
103905185
2UZU
(33%)
+
L20_E_3
QMean=0.419
P1
:
(7 Cplx.)
RUN2
pKi= 5.4
20
6.9
2.3
103905616
4DEB
(34%)
+
NHJ_A_2
QMean=0.445
P1
:
(13 Cplx.)
RUN1
pKi= 7
21
5.6
2.4
103905107
2OH0
(33%)
+
2PY_C_3
QMean=0.426
P1
:
(4 Cplx.)
RUN0
pKi= 7.3
22
6.5
1.8
103905531
3EFW
(34%)
+
AK8_A_3
QMean=0.472
P1
:
(4 Cplx.)
RUN1
pKi= 9.1
23
5.3
2.2
103904600
3UOK
(34%)
+
0C6_B_4
QMean=0.466
P1
:
(5 Cplx.)
RUN1
pKi= 7
24
5.8
1.7
103904684
3UPX
(39%)
+
B6A_A_2
QMean=0.506
P1
:
(4 Cplx.)
RUN1
pKi= 7
25
6.3
1.8
103904600
3UO4
(34%)
+
0C0_A_2
QMean=0.440
P1
:
(4 Cplx.)
RUN2
pKi= 7
26
8.0
2.0
103904960
3N51
(39%)
+
BK3_A_2
QMean=0.471
P1
:
(3 Cplx.)
RUN2
pKi= 8.1
27
5.6
2.1
103904684
4DEB
(34%)
+
NHJ_A_2
QMean=0.445
P1
:
(3 Cplx.)
RUN0
pKi= 7
28
5.8
2.0
103904684
3UPX
(39%)
+
B6A_A_2
QMean=0.506
P1
:
(4 Cplx.)
RUN2
pKi= 7
29
6.5
2.0
103904807
3UOH
(34%)
+
0C4_A_3
QMean=0.467
P1
:
(4 Cplx.)
RUN1
pKi= 5.8
30
7.2
1.6
103904591
4DEB
(34%)
+
NHJ_A_2
QMean=0.445
P1
:
(14 Cplx.)
RUN2
pKi= 9.3
31
6.3
1.8
103904806
3UOK
(34%)
+
0C6_B_4
QMean=0.466
P1
:
(7 Cplx.)
RUN2
pKi= 6.6
32
6.4
2.0
103905684
3UO4
(34%)
+
0C0_A_2
QMean=0.440
P1
:
(5 Cplx.)
RUN1
pKi= 7.3
33
7.3
1.4
103905531
4B8L
(32%)
+
A0P_A_3
QMean=0.484
P1
:
(5 Cplx.)
RUN2
pKi= 9.1
34
6.2
2.1
103905185
2UZU
(33%)
+
L20_E_3
QMean=0.419
P1
:
(4 Cplx.)
RUN1
pKi= 5.4
35
7.4
1.6
103905531
4B8L
(32%)
+
A0P_A_3
QMean=0.484
P1
:
(3 Cplx.)
RUN0
pKi= 9.1
36
5.4
1.2
103905648
2J4Z
(33%)
+
626_B_6
QMean=0.491
P2
:
(4 Cplx.)
RUN2
pKi= 6
37
4.6
1.3
103905419
3UO5
(34%)
+
0BX_A_2
QMean=0.434
P2
:
(3 Cplx.)
RUN2
pKi= 6.2
38
5.5
1.3
103905419
3UOK
(34%)
+
0C6_B_4
QMean=0.466
P2
:
(4 Cplx.)
RUN1
pKi= 6.2
39
4.0
2.2
103905107
2UZT
(33%)
+
SS3_A_3
QMean=0.450
P3
:
(3 Cplx.)
RUN1
pKi= 7.3
Correlation coefficient (Pearson) between mesured and calculated pKd: R=0.58
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