Loading Warhead Results
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Initializing results command center
Preparing the first usable ligand.
WARHEAD COMMAND CENTER: 421920d1 · MCL1
POP
4wmr (CHAIN A)
100.0% EXPOSED
SASA atoms
18
/ 18
% buried
0.0%
SASA
418.7Ų
BNL
6u67 (CHAIN A)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
163.0Ų
BNL
6u67 (CHAIN B)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
154.6Ų
2UV
4oq6 (CHAIN A)
84.2% EXPOSED
SASA atoms
16
/ 19
% buried
15.8%
SASA
106.3Ų
2UV
4oq6 (CHAIN B)
84.2% EXPOSED
SASA atoms
16
/ 19
% buried
15.8%
SASA
104.8Ų
5WK
5fc4 (CHAIN A)
83.3% EXPOSED
SASA atoms
15
/ 18
% buried
16.7%
SASA
198.1Ų
PZY
6u6f (CHAIN A)
69.4% EXPOSED
SASA atoms
43
/ 62
% buried
30.6%
SASA
537.5Ų
Q01
6u67 (CHAIN B)
69.0% EXPOSED
SASA atoms
60
/ 87
% buried
31.0%
SASA
783.9Ų
Q0A
6u65 (CHAIN C)
66.7% EXPOSED
SASA atoms
24
/ 36
% buried
33.3%
SASA
218.6Ų
PZY
6u6f (CHAIN C)
66.7% EXPOSED
SASA atoms
26
/ 39
% buried
33.3%
SASA
223.8Ų
Q0D
6u63 (CHAIN D)
65.5% EXPOSED
SASA atoms
36
/ 55
% buried
34.5%
SASA
443.1Ų
Q0G
6u64 (CHAIN A)
64.5% EXPOSED
SASA atoms
107
/ 166
% buried
35.5%
SASA
997.4Ų
PZY
6u6f (CHAIN B)
64.1% EXPOSED
SASA atoms
25
/ 39
% buried
35.9%
SASA
222.6Ų
Q01
6u67 (CHAIN A)
63.5% EXPOSED
SASA atoms
47
/ 74
% buried
36.5%
SASA
732.1Ų
Q0D
6u63 (CHAIN A)
63.0% EXPOSED
SASA atoms
34
/ 54
% buried
37.0%
SASA
533.1Ų
Q0D
6u63 (CHAIN C)
62.5% EXPOSED
SASA atoms
20
/ 32
% buried
37.5%
SASA
185.5Ų
LC6
3wiy (CHAIN A)
60.3% EXPOSED
SASA atoms
38
/ 63
% buried
39.7%
SASA
492.8Ų
LC6
3wiy (CHAIN C)
60.3% EXPOSED
SASA atoms
38
/ 63
% buried
39.7%
SASA
594.3Ų
5WL
5fc4 (CHAIN A)
59.7% EXPOSED
SASA atoms
37
/ 62
% buried
40.3%
SASA
399.4Ų
5X3
5fdr (CHAIN B)
59.1% EXPOSED
SASA atoms
26
/ 44
% buried
40.9%
SASA
271.8Ų
LC6
3wiy (CHAIN B)
58.7% EXPOSED
SASA atoms
37
/ 63
% buried
41.3%
SASA
512.4Ų
LC6
3wiy (CHAIN D)
57.1% EXPOSED
SASA atoms
36
/ 63
% buried
42.9%
SASA
602.1Ų
NQJ
6p3p (CHAIN A)
55.6% EXPOSED
SASA atoms
20
/ 36
% buried
44.4%
SASA
257.8Ų
5X3
5fdr (CHAIN D)
54.5% EXPOSED
SASA atoms
24
/ 44
% buried
45.5%
SASA
265.9Ų
LC6
3wiy (CHAIN F)
54.0% EXPOSED
SASA atoms
34
/ 63
% buried
46.0%
SASA
565.3Ų
Q0A
6u65 (CHAIN B)
52.8% EXPOSED
SASA atoms
19
/ 36
% buried
47.2%
SASA
189.6Ų
LC6
3wiy (CHAIN E)
50.8% EXPOSED
SASA atoms
32
/ 63
% buried
49.2%
SASA
553.5Ų
Q0D
6u63 (CHAIN B)
50.0% EXPOSED
SASA atoms
16
/ 32
% buried
50.0%
SASA
179.5Ų
6AL
5iez (CHAIN B)
48.8% EXPOSED
SASA atoms
21
/ 43
% buried
51.2%
SASA
295.1Ų
6AL
5iez (CHAIN C)
48.8% EXPOSED
SASA atoms
21
/ 43
% buried
51.2%
SASA
257.8Ų
E4K
6fs2 (CHAIN A)
48.5% EXPOSED
SASA atoms
32
/ 66
% buried
51.5%
SASA
422.1Ų
E4K
6fs2 (CHAIN B)
48.5% EXPOSED
SASA atoms
32
/ 66
% buried
51.5%
SASA
422.6Ų
Q0A
6u65 (CHAIN A)
47.2% EXPOSED
SASA atoms
17
/ 36
% buried
52.8%
SASA
184.4Ų
Q0A
6u65 (CHAIN D)
47.2% EXPOSED
SASA atoms
17
/ 36
% buried
52.8%
SASA
196.0Ų
5X2
5fdo (CHAIN C)
47.1% EXPOSED
SASA atoms
16
/ 34
% buried
52.9%
SASA
181.6Ų
5X3
5fdr (CHAIN C)
45.5% EXPOSED
SASA atoms
20
/ 44
% buried
54.5%
SASA
271.4Ų
6XJ
5ku9 (CHAIN B)
44.4% EXPOSED
SASA atoms
20
/ 45
% buried
55.6%
SASA
281.0Ų
QHR
8h7b (CHAIN A)
44.4% EXPOSED
SASA atoms
20
/ 45
% buried
55.6%
SASA
222.4Ų
5X2
5fdo (CHAIN D)
44.1% EXPOSED
SASA atoms
15
/ 34
% buried
55.9%
SASA
151.3Ų
6AK
5if4 (CHAIN B)
44.0% EXPOSED
SASA atoms
22
/ 50
% buried
56.0%
SASA
259.4Ų
ECM
6bw8 (CHAIN A)
44.0% EXPOSED
SASA atoms
22
/ 50
% buried
56.0%
SASA
371.6Ų
KJP
6ne5 (CHAIN B)
44.0% EXPOSED
SASA atoms
22
/ 50
% buried
56.0%
SASA
291.5Ų
7LT
5mes (CHAIN A)
43.6% EXPOSED
SASA atoms
24
/ 55
% buried
56.4%
SASA
320.8Ų
ECY
6bw2 (CHAIN D)
43.5% EXPOSED
SASA atoms
20
/ 46
% buried
56.5%
SASA
267.3Ų
5X3
5fdr (CHAIN A)
43.2% EXPOSED
SASA atoms
19
/ 44
% buried
56.8%
SASA
271.1Ų
7LW
5mev (CHAIN A)
43.1% EXPOSED
SASA atoms
22
/ 51
% buried
56.9%
SASA
307.5Ų
6XJ
5ku9 (CHAIN A)
42.2% EXPOSED
SASA atoms
19
/ 45
% buried
57.8%
SASA
284.7Ų
ECM
6bw8 (CHAIN C)
42.0% EXPOSED
SASA atoms
21
/ 50
% buried
58.0%
SASA
271.0Ų
ECM
6bw8 (CHAIN D)
42.0% EXPOSED
SASA atoms
21
/ 50
% buried
58.0%
SASA
266.2Ų
6AL
5iez (CHAIN A)
41.9% EXPOSED
SASA atoms
18
/ 43
% buried
58.1%
SASA
245.1Ų
6AL
5iez (CHAIN D)
41.9% EXPOSED
SASA atoms
18
/ 43
% buried
58.1%
SASA
267.7Ų
YO0
8x62 (CHAIN A)
41.5% EXPOSED
SASA atoms
17
/ 41
% buried
58.5%
SASA
185.6Ų
HVN
6qb4 (CHAIN A)
41.2% EXPOSED
SASA atoms
14
/ 34
% buried
58.8%
SASA
173.4Ų
9EA
5vkc (CHAIN B)
40.4% EXPOSED
SASA atoms
23
/ 57
% buried
59.6%
SASA
318.9Ų
6AK
5if4 (CHAIN A)
40.0% EXPOSED
SASA atoms
20
/ 50
% buried
60.0%
SASA
276.3Ų
ECM
6bw8 (CHAIN B)
40.0% EXPOSED
SASA atoms
20
/ 50
% buried
60.0%
SASA
263.8Ų
QHR
8h7b (CHAIN B)
40.0% EXPOSED
SASA atoms
18
/ 45
% buried
60.0%
SASA
237.0Ų
Q4D
6ud2 (CHAIN A)
39.3% EXPOSED
SASA atoms
22
/ 56
% buried
60.7%
SASA
297.2Ų
ECY
6bw2 (CHAIN C)
39.1% EXPOSED
SASA atoms
18
/ 46
% buried
60.9%
SASA
286.6Ų
CN7
6b4u (CHAIN A)
39.0% EXPOSED
SASA atoms
16
/ 41
% buried
61.0%
SASA
225.3Ų
Q51
6udv (CHAIN A)
39.0% EXPOSED
SASA atoms
16
/ 41
% buried
61.0%
SASA
170.9Ų
9EA
5vkc (CHAIN A)
38.6% EXPOSED
SASA atoms
22
/ 57
% buried
61.4%
SASA
330.7Ų
5X2
5fdo (CHAIN B)
38.2% EXPOSED
SASA atoms
13
/ 34
% buried
61.8%
SASA
179.1Ų
KJP
6ne5 (CHAIN C)
38.0% EXPOSED
SASA atoms
19
/ 50
% buried
62.0%
SASA
272.6Ų
ECY
6bw2 (CHAIN A)
37.0% EXPOSED
SASA atoms
17
/ 46
% buried
63.0%
SASA
271.8Ų
Q4Y
6udu (CHAIN A)
36.8% EXPOSED
SASA atoms
14
/ 38
% buried
63.2%
SASA
129.4Ų
LMV
6o4u (CHAIN A)
36.4% EXPOSED
SASA atoms
12
/ 33
% buried
63.6%
SASA
173.2Ų
LMV
6o4u (CHAIN B)
36.4% EXPOSED
SASA atoms
12
/ 33
% buried
63.6%
SASA
181.4Ų
19G
4hw3 (CHAIN A)
36.0% EXPOSED
SASA atoms
9
/ 25
% buried
64.0%
SASA
85.4Ų
19G
4hw3 (CHAIN F)
36.0% EXPOSED
SASA atoms
9
/ 25
% buried
64.0%
SASA
96.1Ų
KJP
6ne5 (CHAIN A)
36.0% EXPOSED
SASA atoms
18
/ 50
% buried
64.0%
SASA
280.4Ų
KJP
6ne5 (CHAIN D)
36.0% EXPOSED
SASA atoms
18
/ 50
% buried
64.0%
SASA
280.9Ų
5X2
5fdo (CHAIN A)
35.3% EXPOSED
SASA atoms
12
/ 34
% buried
64.7%
SASA
149.9Ų
Q4S
6udi (CHAIN A)
34.7% EXPOSED
SASA atoms
17
/ 49
% buried
65.3%
SASA
237.8Ų
LC3
3wix (CHAIN B)
34.3% EXPOSED
SASA atoms
12
/ 35
% buried
65.7%
SASA
166.4Ų
LC3
3wix (CHAIN C)
34.3% EXPOSED
SASA atoms
12
/ 35
% buried
65.7%
SASA
158.0Ų
865
4wmr (CHAIN A)
34.0% EXPOSED
SASA atoms
16
/ 47
% buried
66.0%
SASA
236.4Ų
VF8
8av9 (CHAIN A)
33.3% EXPOSED
SASA atoms
14
/ 42
% buried
66.7%
SASA
185.8Ų
ECY
6bw2 (CHAIN B)
32.6% EXPOSED
SASA atoms
15
/ 46
% buried
67.4%
SASA
265.3Ų
E4Q
6fs1 (CHAIN A)
32.6% EXPOSED
SASA atoms
14
/ 43
% buried
67.4%
SASA
193.3Ų
19G
4hw3 (CHAIN B)
32.0% EXPOSED
SASA atoms
8
/ 25
% buried
68.0%
SASA
84.3Ų
LC3
3wix (CHAIN A)
31.4% EXPOSED
SASA atoms
11
/ 35
% buried
68.6%
SASA
165.4Ų
LC3
3wix (CHAIN D)
31.4% EXPOSED
SASA atoms
11
/ 35
% buried
68.6%
SASA
160.6Ų
N0P
6oqn (CHAIN A)
31.4% EXPOSED
SASA atoms
11
/ 35
% buried
68.6%
SASA
147.1Ų
N0P
6oqn (CHAIN B)
31.4% EXPOSED
SASA atoms
11
/ 35
% buried
68.6%
SASA
140.3Ų
19H
4hw2 (CHAIN A)
30.8% EXPOSED
SASA atoms
8
/ 26
% buried
69.2%
SASA
74.4Ų
19H
4hw2 (CHAIN B)
30.8% EXPOSED
SASA atoms
8
/ 26
% buried
69.2%
SASA
84.6Ų
19H
4hw2 (CHAIN C)
30.8% EXPOSED
SASA atoms
8
/ 26
% buried
69.2%
SASA
83.5Ų
19H
4hw2 (CHAIN E)
30.8% EXPOSED
SASA atoms
8
/ 26
% buried
69.2%
SASA
80.9Ų
N0M
6oqd (CHAIN A)
30.0% EXPOSED
SASA atoms
12
/ 40
% buried
70.0%
SASA
159.3Ų
Q57
6udx (CHAIN A)
29.0% EXPOSED
SASA atoms
9
/ 31
% buried
71.0%
SASA
122.1Ų
Q57
6udx (CHAIN B)
29.0% EXPOSED
SASA atoms
9
/ 31
% buried
71.0%
SASA
126.8Ų
LOD
6o6f (CHAIN A)
28.6% EXPOSED
SASA atoms
8
/ 28
% buried
71.4%
SASA
94.4Ų
Q4V
6udt (CHAIN A)
28.6% EXPOSED
SASA atoms
12
/ 42
% buried
71.4%
SASA
171.4Ų
19G
4hw3 (CHAIN C)
28.0% EXPOSED
SASA atoms
7
/ 25
% buried
72.0%
SASA
81.1Ų
19G
4hw3 (CHAIN I)
28.0% EXPOSED
SASA atoms
7
/ 25
% buried
72.0%
SASA
87.8Ų
19G
4hw3 (CHAIN J)
28.0% EXPOSED
SASA atoms
7
/ 25
% buried
72.0%
SASA
80.9Ų
19G
4hw3 (CHAIN L)
28.0% EXPOSED
SASA atoms
7
/ 25
% buried
72.0%
SASA
84.7Ų
E4Q
6fs1 (CHAIN B)
27.9% EXPOSED
SASA atoms
12
/ 43
% buried
72.1%
SASA
190.4Ų
Q54
6udy (CHAIN B)
27.6% EXPOSED
SASA atoms
8
/ 29
% buried
72.4%
SASA
91.5Ų
N0S
6oqc (CHAIN A)
27.5% EXPOSED
SASA atoms
11
/ 40
% buried
72.5%
SASA
157.8Ų
N0S
6oqc (CHAIN B)
27.5% EXPOSED
SASA atoms
11
/ 40
% buried
72.5%
SASA
153.9Ų
19H
4hw2 (CHAIN D)
26.9% EXPOSED
SASA atoms
7
/ 26
% buried
73.1%
SASA
75.3Ų
19H
4hw2 (CHAIN F)
26.9% EXPOSED
SASA atoms
7
/ 26
% buried
73.1%
SASA
83.2Ų
CJY
6b4l (CHAIN A)
26.9% EXPOSED
SASA atoms
7
/ 26
% buried
73.1%
SASA
71.2Ų
CJY
6b4l (CHAIN B)
26.9% EXPOSED
SASA atoms
7
/ 26
% buried
73.1%
SASA
70.9Ų
E4W
6fs0 (CHAIN A)
26.1% EXPOSED
SASA atoms
12
/ 46
% buried
73.9%
SASA
193.1Ų
LOJ
6o6g (CHAIN A)
25.9% EXPOSED
SASA atoms
7
/ 27
% buried
74.1%
SASA
96.4Ų
4M7
4zbf (CHAIN E)
25.8% EXPOSED
SASA atoms
8
/ 31
% buried
74.2%
SASA
102.3Ų
LOD
6o6f (CHAIN B)
25.0% EXPOSED
SASA atoms
7
/ 28
% buried
75.0%
SASA
95.2Ų
4M6
4zbi (CHAIN F)
24.1% EXPOSED
SASA atoms
7
/ 29
% buried
75.9%
SASA
99.7Ų
4M6
4zbi (CHAIN G)
24.1% EXPOSED
SASA atoms
7
/ 29
% buried
75.9%
SASA
92.0Ų
Q54
6udy (CHAIN A)
24.1% EXPOSED
SASA atoms
7
/ 29
% buried
75.9%
SASA
91.7Ų
N0J
6oqb (CHAIN A)
23.7% EXPOSED
SASA atoms
19
/ 80
% buried
76.3%
SASA
179.7Ų
4M7
4zbf (CHAIN B)
22.6% EXPOSED
SASA atoms
7
/ 31
% buried
77.4%
SASA
106.4Ų
4M7
4zbf (CHAIN D)
22.6% EXPOSED
SASA atoms
7
/ 31
% buried
77.4%
SASA
98.7Ų
4M7
4zbf (CHAIN G)
22.6% EXPOSED
SASA atoms
7
/ 31
% buried
77.4%
SASA
96.1Ų
4M6
4zbi (CHAIN A)
20.7% EXPOSED
SASA atoms
6
/ 29
% buried
79.3%
SASA
91.5Ų
4M6
4zbi (CHAIN C)
20.7% EXPOSED
SASA atoms
6
/ 29
% buried
79.3%
SASA
97.9Ų
4M6
4zbi (CHAIN E)
20.7% EXPOSED
SASA atoms
6
/ 29
% buried
79.3%
SASA
80.8Ų
19G
4hw3 (CHAIN D)
20.0% EXPOSED
SASA atoms
5
/ 25
% buried
80.0%
SASA
80.3Ų
4M7
4zbf (CHAIN A)
19.4% EXPOSED
SASA atoms
6
/ 31
% buried
80.6%
SASA
98.8Ų
4M7
4zbf (CHAIN C)
19.4% EXPOSED
SASA atoms
6
/ 31
% buried
80.6%
SASA
85.7Ų
4M7
4zbf (CHAIN H)
19.4% EXPOSED
SASA atoms
6
/ 31
% buried
80.6%
SASA
95.5Ų
4M7
4zbf (CHAIN I)
19.4% EXPOSED
SASA atoms
6
/ 31
% buried
80.6%
SASA
109.6Ų
4M7
4zbf (CHAIN J)
19.4% EXPOSED
SASA atoms
6
/ 31
% buried
80.6%
SASA
97.6Ų
4M7
4zbf (CHAIN L)
19.4% EXPOSED
SASA atoms
6
/ 31
% buried
80.6%
SASA
96.7Ų
4M6
4zbi (CHAIN B)
17.2% EXPOSED
SASA atoms
5
/ 29
% buried
82.8%
SASA
98.9Ų
4M6
4zbi (CHAIN I)
17.2% EXPOSED
SASA atoms
5
/ 29
% buried
82.8%
SASA
87.7Ų
4M6
4zbi (CHAIN J)
17.2% EXPOSED
SASA atoms
5
/ 29
% buried
82.8%
SASA
89.7Ų
4M6
4zbi (CHAIN K)
17.2% EXPOSED
SASA atoms
5
/ 29
% buried
82.8%
SASA
88.9Ų
4M7
4zbf (CHAIN F)
16.1% EXPOSED
SASA atoms
5
/ 31
% buried
83.9%
SASA
92.1Ų
4M7
4zbf (CHAIN K)
16.1% EXPOSED
SASA atoms
5
/ 31
% buried
83.9%
SASA
99.2Ų
19G
4hw3 (CHAIN E)
16.0% EXPOSED
SASA atoms
4
/ 25
% buried
84.0%
SASA
69.3Ų
19G
4hw3 (CHAIN H)
16.0% EXPOSED
SASA atoms
4
/ 25
% buried
84.0%
SASA
62.5Ų
4M6
4zbi (CHAIN D)
13.8% EXPOSED
SASA atoms
4
/ 29
% buried
86.2%
SASA
73.4Ų
4M6
4zbi (CHAIN H)
13.8% EXPOSED
SASA atoms
4
/ 29
% buried
86.2%
SASA
85.7Ų
4M6
4zbi (CHAIN L)
13.8% EXPOSED
SASA atoms
4
/ 29
% buried
86.2%
SASA
82.6Ų
19G
4hw3 (CHAIN G)
12.0% EXPOSED
SASA atoms
3
/ 25
% buried
88.0%
SASA
62.3Ų
19G
4hw3 (CHAIN K)
12.0% EXPOSED
SASA atoms
3
/ 25
% buried
88.0%
SASA
68.8Ų
A00
8vjp (CHAIN A)
0.0% EXPOSED
SASA atoms
0
/ 0
% buried
100.0%
SASA
0.0Ų
A01
9efj (CHAIN A)
0.0% EXPOSED
SASA atoms
0
/ 0
% buried
100.0%
SASA
0.0Ų
A02
9pw6 (CHAIN A)
0.0% EXPOSED
SASA atoms
0
/ 0
% buried
100.0%
SASA
0.0Ų
A02
9pw6 (CHAIN B)
0.0% EXPOSED
SASA atoms
0
/ 0
% buried
100.0%
SASA
0.0Ų
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)