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WARHEAD COMMAND CENTER: 07386fcc · 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 B)
84.8% EXPOSED
SASA atoms
28
/ 33
% buried
15.2%
SASA
295.7Ų
D16
1i00 (CHAIN A)
84.4% EXPOSED
SASA atoms
27
/ 32
% buried
15.6%
SASA
333.9Ų
MTX
5x66 (CHAIN D)
81.8% EXPOSED
SASA atoms
27
/ 33
% buried
18.2%
SASA
232.1Ų
D16
1i00 (CHAIN B)
81.2% EXPOSED
SASA atoms
26
/ 32
% buried
18.8%
SASA
301.9Ų
D16
5x5q (CHAIN B)
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 D)
80.0% EXPOSED
SASA atoms
16
/ 20
% buried
20.0%
SASA
175.8Ų
DCM
5wrn (CHAIN F)
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 A)
78.8% EXPOSED
SASA atoms
26
/ 33
% buried
21.2%
SASA
242.6Ų
MTX
5x66 (CHAIN E)
78.8% EXPOSED
SASA atoms
26
/ 33
% buried
21.2%
SASA
239.3Ų
D16
5x5q (CHAIN C)
78.1% EXPOSED
SASA atoms
25
/ 32
% buried
21.9%
SASA
314.0Ų
D16
5x5q (CHAIN D)
78.1% EXPOSED
SASA atoms
25
/ 32
% buried
21.9%
SASA
316.8Ų
D16
5x5q (CHAIN E)
78.1% EXPOSED
SASA atoms
25
/ 32
% buried
21.9%
SASA
169.2Ų
LYA
1juj (CHAIN A)
77.4% EXPOSED
SASA atoms
24
/ 31
% buried
22.6%
SASA
166.6Ų
LYA
1juj (CHAIN C)
77.4% EXPOSED
SASA atoms
24
/ 31
% buried
22.6%
SASA
164.1Ų
MTX
5x66 (CHAIN C)
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
KI3
5hs3 (CHAIN B)
75.0% EXPOSED
SASA atoms
24
/ 32
% buried
25.0%
SASA
135.6Ų
DCM
5wrn (CHAIN C)
75.0% EXPOSED
SASA atoms
15
/ 20
% buried
25.0%
SASA
173.3Ų
D16
5x5q (CHAIN A)
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
LYA
1juj (CHAIN B)
74.2% EXPOSED
SASA atoms
23
/ 31
% buried
25.8%
SASA
178.0Ų
7PA
2onb (CHAIN A)
72.7% EXPOSED
SASA atoms
8
/ 11
% buried
27.3%
SASA
117.1Ų
OED
6pf5 (CHAIN A)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
177.0Ų
OED
6pf5 (CHAIN C)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
180.1Ų
OED
6pf5 (CHAIN D)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
169.8Ų
OEJ
6pf6 (CHAIN B)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
173.2Ų
LYA
1juj (CHAIN D)
71.0% EXPOSED
SASA atoms
22
/ 31
% buried
29.0%
SASA
169.5Ų
OE7
6pf3 (CHAIN C)
71.0% EXPOSED
SASA atoms
22
/ 31
% buried
29.0%
SASA
181.0Ų
OF7
6pf4 (CHAIN D)
71.0% EXPOSED
SASA atoms
22
/ 31
% buried
29.0%
SASA
161.1Ų
DCM
5wrn (CHAIN B)
70.0% EXPOSED
SASA atoms
14
/ 20
% buried
30.0%
SASA
140.0Ų
D16
1hvy (CHAIN B)
68.8% EXPOSED
SASA atoms
22
/ 32
% buried
31.2%
SASA
138.8Ų
TIY
4g2o (CHAIN X)
68.8% EXPOSED
SASA atoms
11
/ 16
% buried
31.2%
SASA
203.7Ų
KI3
5hs3 (CHAIN E)
68.8% EXPOSED
SASA atoms
22
/ 32
% buried
31.2%
SASA
57.1Ų
OE7
6pf3 (CHAIN A)
67.7% EXPOSED
SASA atoms
21
/ 31
% buried
32.3%
SASA
197.8Ų
OE7
6pf3 (CHAIN B)
67.7% EXPOSED
SASA atoms
21
/ 31
% buried
32.3%
SASA
187.8Ų
OE7
6pf3 (CHAIN D)
67.7% EXPOSED
SASA atoms
21
/ 31
% buried
32.3%
SASA
178.9Ų
OF7
6pf4 (CHAIN B)
67.7% EXPOSED
SASA atoms
21
/ 31
% buried
32.3%
SASA
141.9Ų
7ZC
5x69 (CHAIN A)
66.7% EXPOSED
SASA atoms
10
/ 15
% buried
33.3%
SASA
188.4Ų
DCM
5wrn (CHAIN A)
65.0% EXPOSED
SASA atoms
13
/ 20
% buried
35.0%
SASA
166.6Ų
DCM
5wrn (CHAIN E)
65.0% EXPOSED
SASA atoms
13
/ 20
% buried
35.0%
SASA
138.8Ų
LYA
1ju6 (CHAIN C)
64.5% EXPOSED
SASA atoms
20
/ 31
% buried
35.5%
SASA
156.2Ų
OF7
6pf4 (CHAIN A)
64.5% EXPOSED
SASA atoms
20
/ 31
% buried
35.5%
SASA
180.0Ų
OED
6pf5 (CHAIN B)
63.6% EXPOSED
SASA atoms
21
/ 33
% buried
36.4%
SASA
172.2Ų
OEJ
6pf6 (CHAIN C)
63.6% EXPOSED
SASA atoms
21
/ 33
% buried
36.4%
SASA
170.3Ų
2XB
6ojv (CHAIN B)
63.3% EXPOSED
SASA atoms
19
/ 30
% buried
36.7%
SASA
133.3Ų
2XB
6ojv (CHAIN C)
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
149.6Ų
D16
1hvy (CHAIN A)
62.5% EXPOSED
SASA atoms
20
/ 32
% buried
37.5%
SASA
163.7Ų
D16
1hvy (CHAIN C)
62.5% EXPOSED
SASA atoms
20
/ 32
% buried
37.5%
SASA
165.0Ų
D16
1hvy (CHAIN D)
62.5% EXPOSED
SASA atoms
20
/ 32
% buried
37.5%
SASA
161.0Ų
TIY
4gd7 (CHAIN A)
62.5% EXPOSED
SASA atoms
10
/ 16
% buried
37.5%
SASA
204.1Ų
LYA
1ju6 (CHAIN B)
61.3% EXPOSED
SASA atoms
19
/ 31
% buried
38.7%
SASA
140.7Ų
OF7
6pf4 (CHAIN C)
61.3% EXPOSED
SASA atoms
19
/ 31
% buried
38.7%
SASA
178.5Ų
PBX
4g6w (CHAIN X)
60.0% EXPOSED
SASA atoms
6
/ 10
% buried
40.0%
SASA
130.9Ų
7ZC
5x69 (CHAIN E)
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
113.8Ų
D96
6oju (CHAIN C)
60.0% EXPOSED
SASA atoms
18
/ 30
% buried
40.0%
SASA
109.0Ų
2XB
6ojv (CHAIN A)
60.0% EXPOSED
SASA atoms
18
/ 30
% buried
40.0%
SASA
140.8Ų
LYA
1ju6 (CHAIN A)
58.1% EXPOSED
SASA atoms
18
/ 31
% buried
41.9%
SASA
148.0Ų
LYA
1ju6 (CHAIN D)
58.1% EXPOSED
SASA atoms
18
/ 31
% buried
41.9%
SASA
148.9Ų
KI3
5hs3 (CHAIN A)
56.2% EXPOSED
SASA atoms
18
/ 32
% buried
43.8%
SASA
53.7Ų
D96
6oju (CHAIN B)
50.0% EXPOSED
SASA atoms
15
/ 30
% buried
50.0%
SASA
123.2Ų
D96
6oju (CHAIN D)
46.7% EXPOSED
SASA atoms
14
/ 30
% buried
53.3%
SASA
107.3Ų
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)