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Preparing the first usable ligand.
WARHEAD COMMAND CENTER: 4e6d0680 · Protease
MUU
2psu (CHAIN A)
80.6% EXPOSED
SASA atoms
29
/ 36
% buried
19.4%
SASA
365.2Ų
LK0
3s85 (CHAIN E)
78.4% EXPOSED
SASA atoms
40
/ 51
% buried
21.6%
SASA
447.7Ų
MU1
2q54 (CHAIN B)
77.1% EXPOSED
SASA atoms
37
/ 48
% buried
22.9%
SASA
446.2Ų
LK0
3s85 (CHAIN K)
76.5% EXPOSED
SASA atoms
39
/ 51
% buried
23.5%
SASA
445.4Ų
MUI
2i0a (CHAIN A)
75.6% EXPOSED
SASA atoms
34
/ 45
% buried
24.4%
SASA
474.3Ų
568
1wbk (CHAIN B)
73.3% EXPOSED
SASA atoms
33
/ 45
% buried
26.7%
SASA
375.6Ų
LK0
3s85 (CHAIN H)
72.5% EXPOSED
SASA atoms
37
/ 51
% buried
27.5%
SASA
447.9Ų
55A
3sa7 (CHAIN A)
70.7% EXPOSED
SASA atoms
29
/ 41
% buried
29.3%
SASA
389.7Ų
52U
5cok (CHAIN A)
70.0% EXPOSED
SASA atoms
28
/ 40
% buried
30.0%
SASA
316.2Ų
LK0
3s85 (CHAIN I)
68.6% EXPOSED
SASA atoms
35
/ 51
% buried
31.4%
SASA
454.2Ų
A1A
2bqv (CHAIN A)
67.4% EXPOSED
SASA atoms
29
/ 43
% buried
32.6%
SASA
363.9Ų
MU0
2q55 (CHAIN B)
66.7% EXPOSED
SASA atoms
32
/ 48
% buried
33.3%
SASA
376.7Ų
LK0
3s85 (CHAIN B)
66.7% EXPOSED
SASA atoms
34
/ 51
% buried
33.3%
SASA
423.6Ų
1UN
1ohr (CHAIN A)
63.6% EXPOSED
SASA atoms
28
/ 44
% buried
36.4%
SASA
362.3Ų
23X
3sa3 (CHAIN B)
63.4% EXPOSED
SASA atoms
26
/ 41
% buried
36.6%
SASA
338.8Ų
LK0
3s85 (CHAIN C)
62.7% EXPOSED
SASA atoms
32
/ 51
% buried
37.3%
SASA
443.9Ų
017
6dh3 (CHAIN A)
58.7% EXPOSED
SASA atoms
44
/ 75
% buried
41.3%
SASA
329.1Ų
A60
6dgz (CHAIN A)
56.8% EXPOSED
SASA atoms
46
/ 81
% buried
43.2%
SASA
339.2Ų
A60
6dh8 (CHAIN A)
56.8% EXPOSED
SASA atoms
46
/ 81
% buried
43.2%
SASA
384.4Ų
K13
6dgy (CHAIN A)
56.4% EXPOSED
SASA atoms
44
/ 78
% buried
43.6%
SASA
340.0Ų
A60
6dh5 (CHAIN A)
55.6% EXPOSED
SASA atoms
45
/ 81
% buried
44.4%
SASA
342.3Ų
K13
6dh7 (CHAIN A)
55.1% EXPOSED
SASA atoms
43
/ 78
% buried
44.9%
SASA
345.9Ų
2D LIGAND MAP
GREEN (15–24 Ų)
YELLOW (24–34 Ų)
RED (≥34 Ų)
Atoms w/ SASA below 15 Ų are not highlighted
Highlighted atoms show linkable attachment sites
CHEMICAL PROPERTIES
QED: —
poor
moderate
good
Drug-likeness filters
Drug-likeness heuristics (informative, not absolute)