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Preparing the first usable ligand.
WARHEAD COMMAND CENTER: 62174d5e · NUDT5
K04
5qj4 (CHAIN A)
100.0% EXPOSED
SASA atoms
14
/ 14
% buried
0.0%
SASA
201.1Ų
K04
5qj4 (CHAIN B)
100.0% EXPOSED
SASA atoms
28
/ 28
% buried
0.0%
SASA
469.4Ų
K0G
5qj5 (CHAIN B)
100.0% EXPOSED
SASA atoms
16
/ 16
% buried
0.0%
SASA
89.1Ų
K0G
5qj5 (CHAIN C)
100.0% EXPOSED
SASA atoms
16
/ 16
% buried
0.0%
SASA
85.3Ų
K0G
5qj5 (CHAIN D)
100.0% EXPOSED
SASA atoms
16
/ 16
% buried
0.0%
SASA
88.4Ų
K0J
5qjc (CHAIN A)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
137.7Ų
K0J
5qjc (CHAIN C)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
130.6Ų
K0M
5qjd (CHAIN C)
100.0% EXPOSED
SASA atoms
15
/ 15
% buried
0.0%
SASA
224.5Ų
K0P
5qje (CHAIN D)
100.0% EXPOSED
SASA atoms
17
/ 17
% buried
0.0%
SASA
231.4Ų
K0Y
5qjh (CHAIN A)
100.0% EXPOSED
SASA atoms
14
/ 14
% buried
0.0%
SASA
230.2Ų
JJM
5qjl (CHAIN B)
100.0% EXPOSED
SASA atoms
18
/ 18
% buried
0.0%
SASA
274.6Ų
JJM
5qjl (CHAIN C)
100.0% EXPOSED
SASA atoms
36
/ 36
% buried
0.0%
SASA
497.3Ų
JJM
5qjl (CHAIN D)
100.0% EXPOSED
SASA atoms
18
/ 18
% buried
0.0%
SASA
269.8Ų
K1G
5qjm (CHAIN D)
100.0% EXPOSED
SASA atoms
15
/ 15
% buried
0.0%
SASA
215.2Ų
K41
5qjo (CHAIN A)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
210.2Ų
K41
5qjo (CHAIN B)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
206.4Ų
K41
5qjo (CHAIN D)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
197.0Ų
K1P
5qjp (CHAIN D)
100.0% EXPOSED
SASA atoms
13
/ 13
% buried
0.0%
SASA
211.9Ų
K1Y
5qjs (CHAIN A)
100.0% EXPOSED
SASA atoms
17
/ 17
% buried
0.0%
SASA
256.5Ų
K24
5qjt (CHAIN A)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
181.4Ų
K24
5qjt (CHAIN D)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
175.3Ų
K2G
5qju (CHAIN D)
100.0% EXPOSED
SASA atoms
13
/ 13
% buried
0.0%
SASA
203.0Ų
K2J
5qjv (CHAIN A)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
163.8Ų
K2J
5qjv (CHAIN D)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
168.3Ų
K34
5qk1 (CHAIN A)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
141.1Ų
K34
5qk1 (CHAIN D)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
138.6Ų
K3J
5qk5 (CHAIN A)
100.0% EXPOSED
SASA atoms
20
/ 20
% buried
0.0%
SASA
319.8Ų
K3J
5qk5 (CHAIN C)
100.0% EXPOSED
SASA atoms
20
/ 20
% buried
0.0%
SASA
307.7Ų
K3M
5qk6 (CHAIN A)
100.0% EXPOSED
SASA atoms
11
/ 11
% buried
0.0%
SASA
169.4Ų
K3S
5qk8 (CHAIN A)
100.0% EXPOSED
SASA atoms
10
/ 10
% buried
0.0%
SASA
158.6Ų
K3V
5qk9 (CHAIN A)
100.0% EXPOSED
SASA atoms
15
/ 15
% buried
0.0%
SASA
241.3Ų
K3V
5qk9 (CHAIN C)
100.0% EXPOSED
SASA atoms
30
/ 30
% buried
0.0%
SASA
444.6Ų
PWA
5qtm (CHAIN A)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
164.7Ų
PWA
5qtm (CHAIN D)
100.0% EXPOSED
SASA atoms
24
/ 24
% buried
0.0%
SASA
314.1Ų
PWM
5qtq (CHAIN A)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
154.4Ų
PWM
5qtq (CHAIN C)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
159.5Ų
PWM
5qtq (CHAIN D)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
157.6Ų
8OG
3l85 (CHAIN A)
97.3% EXPOSED
SASA atoms
36
/ 37
% buried
2.7%
SASA
550.2Ų
K3P
5qk7 (CHAIN B)
96.4% EXPOSED
SASA atoms
27
/ 28
% buried
3.6%
SASA
434.2Ų
K3P
5qk7 (CHAIN C)
96.4% EXPOSED
SASA atoms
27
/ 28
% buried
3.6%
SASA
434.2Ų
JMM
5qj7 (CHAIN A)
94.4% EXPOSED
SASA atoms
34
/ 36
% buried
5.6%
SASA
461.2Ų
JMM
5qj7 (CHAIN C)
94.4% EXPOSED
SASA atoms
17
/ 18
% buried
5.6%
SASA
231.6Ų
JMM
5qj7 (CHAIN D)
94.4% EXPOSED
SASA atoms
17
/ 18
% buried
5.6%
SASA
236.1Ų
K0P
5qje (CHAIN B)
94.1% EXPOSED
SASA atoms
16
/ 17
% buried
5.9%
SASA
253.0Ų
K0V
5qjg (CHAIN C)
94.1% EXPOSED
SASA atoms
16
/ 17
% buried
5.9%
SASA
255.4Ų
K0V
5qjg (CHAIN D)
94.1% EXPOSED
SASA atoms
16
/ 17
% buried
5.9%
SASA
244.8Ų
K0G
5qj5 (CHAIN A)
93.8% EXPOSED
SASA atoms
15
/ 16
% buried
6.2%
SASA
92.7Ų
K2M
5qjw (CHAIN A)
93.8% EXPOSED
SASA atoms
15
/ 16
% buried
6.2%
SASA
216.0Ų
PWG
5qto (CHAIN C)
93.8% EXPOSED
SASA atoms
30
/ 32
% buried
6.2%
SASA
400.6Ų
PWJ
5qtp (CHAIN A)
93.8% EXPOSED
SASA atoms
15
/ 16
% buried
6.2%
SASA
228.0Ų
PWJ
5qtp (CHAIN C)
93.8% EXPOSED
SASA atoms
15
/ 16
% buried
6.2%
SASA
223.4Ų
K0D
5qj9 (CHAIN A)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
244.6Ų
K0D
5qj9 (CHAIN B)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
230.8Ų
K0D
5qj9 (CHAIN C)
93.3% EXPOSED
SASA atoms
28
/ 30
% buried
6.7%
SASA
432.4Ų
K07
5qjb (CHAIN C)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
221.9Ų
K0M
5qjd (CHAIN A)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
230.1Ų
K1A
5qji (CHAIN D)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
230.9Ų
6SU
5qjj (CHAIN C)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
213.6Ų
6SU
5qjj (CHAIN D)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
233.9Ų
K1G
5qjm (CHAIN A)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
226.0Ų
K1G
5qjm (CHAIN C)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
233.6Ų
K3V
5qk9 (CHAIN B)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
232.8Ų
K3Y
5qka (CHAIN A)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
250.0Ų
K04
5qj4 (CHAIN C)
92.9% EXPOSED
SASA atoms
13
/ 14
% buried
7.1%
SASA
218.2Ų
K1J
5qjn (CHAIN B)
92.9% EXPOSED
SASA atoms
13
/ 14
% buried
7.1%
SASA
219.7Ų
K3D
5qk4 (CHAIN A)
92.9% EXPOSED
SASA atoms
26
/ 28
% buried
7.1%
SASA
436.9Ų
K3D
5qk4 (CHAIN C)
92.9% EXPOSED
SASA atoms
13
/ 14
% buried
7.1%
SASA
242.4Ų
K1D
5qjk (CHAIN A)
92.3% EXPOSED
SASA atoms
12
/ 13
% buried
7.7%
SASA
183.4Ų
K1D
5qjk (CHAIN C)
92.3% EXPOSED
SASA atoms
12
/ 13
% buried
7.7%
SASA
178.3Ų
K1P
5qjp (CHAIN B)
92.3% EXPOSED
SASA atoms
24
/ 26
% buried
7.7%
SASA
417.7Ų
K2G
5qju (CHAIN A)
92.3% EXPOSED
SASA atoms
12
/ 13
% buried
7.7%
SASA
202.3Ų
K2G
5qju (CHAIN B)
92.3% EXPOSED
SASA atoms
12
/ 13
% buried
7.7%
SASA
204.6Ų
K2G
5qju (CHAIN C)
92.3% EXPOSED
SASA atoms
12
/ 13
% buried
7.7%
SASA
203.1Ų
K2S
5qjy (CHAIN C)
92.3% EXPOSED
SASA atoms
24
/ 26
% buried
7.7%
SASA
387.8Ų
APR
2dsc (CHAIN B)
91.7% EXPOSED
SASA atoms
33
/ 36
% buried
8.3%
SASA
466.8Ų
K41
5qjo (CHAIN C)
91.7% EXPOSED
SASA atoms
11
/ 12
% buried
8.3%
SASA
195.2Ų
PWA
5qtm (CHAIN B)
91.7% EXPOSED
SASA atoms
11
/ 12
% buried
8.3%
SASA
158.2Ų
PWM
5qtq (CHAIN B)
91.7% EXPOSED
SASA atoms
11
/ 12
% buried
8.3%
SASA
151.8Ų
K0V
5qjg (CHAIN A)
91.2% EXPOSED
SASA atoms
31
/ 34
% buried
8.8%
SASA
501.9Ų
PW7
5qtl (CHAIN C)
90.9% EXPOSED
SASA atoms
10
/ 11
% buried
9.1%
SASA
157.3Ų
PW7
5qtl (CHAIN D)
90.9% EXPOSED
SASA atoms
10
/ 11
% buried
9.1%
SASA
144.6Ų
K1S
5qjq (CHAIN C)
90.0% EXPOSED
SASA atoms
27
/ 30
% buried
10.0%
SASA
450.1Ų
K2J
5qjv (CHAIN C)
90.0% EXPOSED
SASA atoms
9
/ 10
% buried
10.0%
SASA
135.6Ų
K34
5qk1 (CHAIN B)
90.0% EXPOSED
SASA atoms
9
/ 10
% buried
10.0%
SASA
142.1Ų
K34
5qk1 (CHAIN C)
90.0% EXPOSED
SASA atoms
9
/ 10
% buried
10.0%
SASA
142.0Ų
K3A
5qk3 (CHAIN A)
90.0% EXPOSED
SASA atoms
9
/ 10
% buried
10.0%
SASA
150.5Ų
8GD
3ac9 (CHAIN A)
89.5% EXPOSED
SASA atoms
17
/ 19
% buried
10.5%
SASA
241.4Ų
K0A
5qja (CHAIN D)
89.3% EXPOSED
SASA atoms
25
/ 28
% buried
10.7%
SASA
437.5Ų
ELQ
5qj8 (CHAIN B)
88.2% EXPOSED
SASA atoms
15
/ 17
% buried
11.8%
SASA
241.5Ų
K2M
5qjw (CHAIN B)
87.5% EXPOSED
SASA atoms
14
/ 16
% buried
12.5%
SASA
230.0Ų
PWJ
5qtp (CHAIN B)
87.5% EXPOSED
SASA atoms
14
/ 16
% buried
12.5%
SASA
238.7Ų
PWJ
5qtp (CHAIN D)
87.5% EXPOSED
SASA atoms
14
/ 16
% buried
12.5%
SASA
228.5Ų
K07
5qjb (CHAIN A)
86.7% EXPOSED
SASA atoms
26
/ 30
% buried
13.3%
SASA
472.6Ų
K1A
5qji (CHAIN B)
86.7% EXPOSED
SASA atoms
13
/ 15
% buried
13.3%
SASA
235.8Ų
K1G
5qjm (CHAIN B)
86.7% EXPOSED
SASA atoms
13
/ 15
% buried
13.3%
SASA
224.9Ų
K1S
5qjq (CHAIN A)
86.7% EXPOSED
SASA atoms
13
/ 15
% buried
13.3%
SASA
220.8Ų
K1S
5qjq (CHAIN B)
86.7% EXPOSED
SASA atoms
13
/ 15
% buried
13.3%
SASA
224.5Ų
PW7
5qtl (CHAIN B)
86.4% EXPOSED
SASA atoms
19
/ 22
% buried
13.6%
SASA
302.2Ų
APR
2dsc (CHAIN A)
86.1% EXPOSED
SASA atoms
31
/ 36
% buried
13.9%
SASA
472.9Ų
K0A
5qja (CHAIN A)
85.7% EXPOSED
SASA atoms
12
/ 14
% buried
14.3%
SASA
222.3Ų
K0A
5qja (CHAIN B)
85.7% EXPOSED
SASA atoms
12
/ 14
% buried
14.3%
SASA
225.1Ų
K1J
5qjn (CHAIN A)
85.7% EXPOSED
SASA atoms
12
/ 14
% buried
14.3%
SASA
235.0Ų
8DD
3aca (CHAIN B)
85.2% EXPOSED
SASA atoms
23
/ 27
% buried
14.8%
SASA
221.7Ų
K1D
5qjk (CHAIN B)
84.6% EXPOSED
SASA atoms
11
/ 13
% buried
15.4%
SASA
178.3Ų
K1D
5qjk (CHAIN D)
84.6% EXPOSED
SASA atoms
11
/ 13
% buried
15.4%
SASA
169.0Ų
K1P
5qjp (CHAIN C)
84.6% EXPOSED
SASA atoms
11
/ 13
% buried
15.4%
SASA
211.3Ų
K2S
5qjy (CHAIN A)
84.6% EXPOSED
SASA atoms
11
/ 13
% buried
15.4%
SASA
199.1Ų
GQJ
5qj6 (CHAIN B)
82.4% EXPOSED
SASA atoms
14
/ 17
% buried
17.6%
SASA
168.2Ų
GQJ
5qj6 (CHAIN D)
82.4% EXPOSED
SASA atoms
14
/ 17
% buried
17.6%
SASA
180.1Ų
K2M
5qjw (CHAIN D)
81.2% EXPOSED
SASA atoms
13
/ 16
% buried
18.8%
SASA
202.4Ų
PWG
5qto (CHAIN A)
81.2% EXPOSED
SASA atoms
13
/ 16
% buried
18.8%
SASA
195.9Ų
ADV
3bm4 (CHAIN B)
80.6% EXPOSED
SASA atoms
58
/ 72
% buried
19.4%
SASA
718.0Ų
K1V
5qjr (CHAIN A)
79.2% EXPOSED
SASA atoms
19
/ 24
% buried
20.8%
SASA
421.7Ų
8GD
3ac9 (CHAIN B)
78.6% EXPOSED
SASA atoms
22
/ 28
% buried
21.4%
SASA
233.0Ų
K2P
5qjx (CHAIN B)
78.6% EXPOSED
SASA atoms
11
/ 14
% buried
21.4%
SASA
148.5Ų
8DD
3aca (CHAIN A)
77.8% EXPOSED
SASA atoms
21
/ 27
% buried
22.2%
SASA
228.8Ų
JH4
5qk2 (CHAIN B)
75.0% EXPOSED
SASA atoms
6
/ 8
% buried
25.0%
SASA
100.4Ų
PWG
5qto (CHAIN B)
75.0% EXPOSED
SASA atoms
12
/ 16
% buried
25.0%
SASA
196.3Ų
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)