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WARHEAD COMMAND CENTER: e5bc5765 · TYMS
GSH
3ob7 (CHAIN A)
95.0% EXPOSED
SASA atoms
19
/ 20
% buried
5.0%
SASA
177.6Ų
GSH
3ob7 (CHAIN D)
85.0% EXPOSED
SASA atoms
17
/ 20
% buried
15.0%
SASA
175.2Ų
MTX
5x66 (CHAIN A)
84.8% EXPOSED
SASA atoms
28
/ 33
% buried
15.2%
SASA
295.7Ų
MTX
5x66 (CHAIN D)
81.8% EXPOSED
SASA atoms
27
/ 33
% buried
18.2%
SASA
232.1Ų
D16
5x5q (CHAIN E)
81.2% EXPOSED
SASA atoms
26
/ 32
% buried
18.8%
SASA
349.0Ų
D16
5x5q (CHAIN F)
81.2% EXPOSED
SASA atoms
26
/ 32
% buried
18.8%
SASA
294.7Ų
DCM
5wrn (CHAIN B)
80.0% EXPOSED
SASA atoms
16
/ 20
% buried
20.0%
SASA
175.8Ų
DCM
5wrn (CHAIN D)
80.0% EXPOSED
SASA atoms
16
/ 20
% buried
20.0%
SASA
176.1Ų
7Z9
5x67 (CHAIN A)
80.0% EXPOSED
SASA atoms
16
/ 20
% buried
20.0%
SASA
72.6Ų
MTX
5x66 (CHAIN C)
78.8% EXPOSED
SASA atoms
26
/ 33
% buried
21.2%
SASA
239.3Ų
MTX
5x66 (CHAIN E)
78.8% EXPOSED
SASA atoms
26
/ 33
% buried
21.2%
SASA
242.6Ų
TGQ
6f6z (CHAIN A)
78.8% EXPOSED
SASA atoms
26
/ 33
% buried
21.2%
SASA
225.0Ų
D16
5x5q (CHAIN A)
78.1% EXPOSED
SASA atoms
25
/ 32
% buried
21.9%
SASA
169.2Ų
D16
5x5q (CHAIN B)
78.1% EXPOSED
SASA atoms
25
/ 32
% buried
21.9%
SASA
316.8Ų
D16
5x5q (CHAIN D)
78.1% EXPOSED
SASA atoms
25
/ 32
% buried
21.9%
SASA
314.0Ų
08D
6y08 (CHAIN B)
76.5% EXPOSED
SASA atoms
13
/ 17
% buried
23.5%
SASA
128.2Ų
MTX
5x66 (CHAIN B)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
247.1Ų
MTX
5x66 (CHAIN F)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
209.2Ų
DHF
4ez8 (CHAIN A)
75.0% EXPOSED
SASA atoms
24
/ 32
% buried
25.0%
SASA
151.8Ų
KI3
5hs3 (CHAIN E)
75.0% EXPOSED
SASA atoms
24
/ 32
% buried
25.0%
SASA
135.6Ų
DCM
5wrn (CHAIN F)
75.0% EXPOSED
SASA atoms
15
/ 20
% buried
25.0%
SASA
173.3Ų
D16
5x5q (CHAIN C)
75.0% EXPOSED
SASA atoms
24
/ 32
% buried
25.0%
SASA
188.1Ų
7Z9
5x67 (CHAIN B)
75.0% EXPOSED
SASA atoms
15
/ 20
% buried
25.0%
SASA
59.8Ų
FGT
6gyj (CHAIN A)
75.0% EXPOSED
SASA atoms
18
/ 24
% buried
25.0%
SASA
158.5Ų
0MZ
4e28 (CHAIN A)
72.7% EXPOSED
SASA atoms
32
/ 44
% buried
27.3%
SASA
261.2Ų
OEJ
6pf6 (CHAIN C)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
173.2Ų
D16
6zxo (CHAIN A)
71.9% EXPOSED
SASA atoms
23
/ 32
% buried
28.1%
SASA
224.8Ų
D16
6zxo (CHAIN F)
71.9% EXPOSED
SASA atoms
23
/ 32
% buried
28.1%
SASA
206.8Ų
NOH
6f6z (CHAIN A)
71.4% EXPOSED
SASA atoms
15
/ 21
% buried
28.6%
SASA
85.3Ų
OE7
6pf3 (CHAIN D)
71.0% EXPOSED
SASA atoms
22
/ 31
% buried
29.0%
SASA
181.5Ų
08D
6y08 (CHAIN A)
70.6% EXPOSED
SASA atoms
12
/ 17
% buried
29.4%
SASA
128.0Ų
DCM
5wrn (CHAIN A)
70.0% EXPOSED
SASA atoms
14
/ 20
% buried
30.0%
SASA
140.0Ų
TGQ
6f6z (CHAIN B)
69.7% EXPOSED
SASA atoms
23
/ 33
% buried
30.3%
SASA
148.5Ų
TIY
4g2o (CHAIN X)
68.8% EXPOSED
SASA atoms
11
/ 16
% buried
31.2%
SASA
203.7Ų
KI3
5hs3 (CHAIN A)
68.8% EXPOSED
SASA atoms
22
/ 32
% buried
31.2%
SASA
57.1Ų
D16
6zxo (CHAIN B)
68.8% EXPOSED
SASA atoms
22
/ 32
% buried
31.2%
SASA
151.3Ų
D16
6zxo (CHAIN C)
68.8% EXPOSED
SASA atoms
22
/ 32
% buried
31.2%
SASA
173.9Ų
D16
6zxo (CHAIN E)
68.8% EXPOSED
SASA atoms
22
/ 32
% buried
31.2%
SASA
144.9Ų
OE7
6pf3 (CHAIN A)
67.7% EXPOSED
SASA atoms
21
/ 31
% buried
32.3%
SASA
170.0Ų
OE7
6pf3 (CHAIN B)
67.7% EXPOSED
SASA atoms
21
/ 31
% buried
32.3%
SASA
195.7Ų
OE7
6pf3 (CHAIN C)
67.7% EXPOSED
SASA atoms
21
/ 31
% buried
32.3%
SASA
176.2Ų
9MZ
4e28 (CHAIN A)
67.4% EXPOSED
SASA atoms
29
/ 43
% buried
32.6%
SASA
252.6Ų
NOH
4ez8 (CHAIN A)
66.7% EXPOSED
SASA atoms
14
/ 21
% buried
33.3%
SASA
80.7Ų
7ZC
5x69 (CHAIN E)
66.7% EXPOSED
SASA atoms
10
/ 15
% buried
33.3%
SASA
188.4Ų
NOH
6f6z (CHAIN B)
66.7% EXPOSED
SASA atoms
14
/ 21
% buried
33.3%
SASA
78.6Ų
FGT
6gko (CHAIN B)
66.7% EXPOSED
SASA atoms
16
/ 24
% buried
33.3%
SASA
124.7Ų
D16
6zxo (CHAIN D)
65.6% EXPOSED
SASA atoms
21
/ 32
% buried
34.4%
SASA
158.3Ų
DCM
5wrn (CHAIN C)
65.0% EXPOSED
SASA atoms
13
/ 20
% buried
35.0%
SASA
138.8Ų
DCM
5wrn (CHAIN E)
65.0% EXPOSED
SASA atoms
13
/ 20
% buried
35.0%
SASA
166.6Ų
OEJ
6pf6 (CHAIN B)
63.6% EXPOSED
SASA atoms
21
/ 33
% buried
36.4%
SASA
170.3Ų
2XB
6ojv (CHAIN A)
63.3% EXPOSED
SASA atoms
19
/ 30
% buried
36.7%
SASA
149.6Ų
2XB
6ojv (CHAIN B)
63.3% EXPOSED
SASA atoms
19
/ 30
% buried
36.7%
SASA
149.5Ų
2XB
6ojv (CHAIN D)
63.3% EXPOSED
SASA atoms
19
/ 30
% buried
36.7%
SASA
133.3Ų
FGT
6gko (CHAIN A)
62.5% EXPOSED
SASA atoms
15
/ 24
% buried
37.5%
SASA
135.2Ų
PBX
4g6w (CHAIN X)
60.0% EXPOSED
SASA atoms
6
/ 10
% buried
40.0%
SASA
130.9Ų
7ZC
5x69 (CHAIN A)
60.0% EXPOSED
SASA atoms
9
/ 15
% buried
40.0%
SASA
214.3Ų
D96
6oju (CHAIN A)
60.0% EXPOSED
SASA atoms
18
/ 30
% buried
40.0%
SASA
109.0Ų
D96
6oju (CHAIN C)
60.0% EXPOSED
SASA atoms
18
/ 30
% buried
40.0%
SASA
113.8Ų
2XB
6ojv (CHAIN C)
60.0% EXPOSED
SASA atoms
18
/ 30
% buried
40.0%
SASA
140.8Ų
FFO
6qyq (CHAIN D)
58.8% EXPOSED
SASA atoms
20
/ 34
% buried
41.2%
SASA
155.5Ų
FFO
6r2e (CHAIN A)
58.8% EXPOSED
SASA atoms
20
/ 34
% buried
41.2%
SASA
143.3Ų
KI3
5hs3 (CHAIN B)
56.2% EXPOSED
SASA atoms
18
/ 32
% buried
43.8%
SASA
53.7Ų
FFO
6qyq (CHAIN B)
55.9% EXPOSED
SASA atoms
19
/ 34
% buried
44.1%
SASA
159.2Ų
FFO
6r2e (CHAIN D)
55.9% EXPOSED
SASA atoms
19
/ 34
% buried
44.1%
SASA
133.2Ų
FFO
6r2e (CHAIN F)
55.9% EXPOSED
SASA atoms
19
/ 34
% buried
44.1%
SASA
130.1Ų
FFO
6r2e (CHAIN E)
52.9% EXPOSED
SASA atoms
18
/ 34
% buried
47.1%
SASA
122.3Ų
D96
6oju (CHAIN D)
50.0% EXPOSED
SASA atoms
15
/ 30
% buried
50.0%
SASA
123.2Ų
FFO
6r2e (CHAIN B)
50.0% EXPOSED
SASA atoms
17
/ 34
% buried
50.0%
SASA
125.3Ų
FFO
6r2e (CHAIN C)
50.0% EXPOSED
SASA atoms
17
/ 34
% buried
50.0%
SASA
129.6Ų
FFO
6r2e (CHAIN H)
50.0% EXPOSED
SASA atoms
17
/ 34
% buried
50.0%
SASA
131.9Ų
D96
6oju (CHAIN B)
46.7% EXPOSED
SASA atoms
14
/ 30
% buried
53.3%
SASA
107.3Ų
FFO
6r2e (CHAIN G)
44.1% EXPOSED
SASA atoms
15
/ 34
% buried
55.9%
SASA
124.8Ų
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)