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Preparing the first usable ligand.
WARHEAD COMMAND CENTER: dde30300 · HIV Integrase
TTO
1hyz (CHAIN A)
100.0% EXPOSED
SASA atoms
7
/ 7
% buried
0.0%
SASA
173.3Ų
BBY
3ao5 (CHAIN A)
100.0% EXPOSED
SASA atoms
17
/ 17
% buried
0.0%
SASA
162.9Ų
BBY
3ao5 (CHAIN B)
100.0% EXPOSED
SASA atoms
17
/ 17
% buried
0.0%
SASA
162.6Ų
MPV
3ovn (CHAIN A)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
161.3Ų
MPV
3ovn (CHAIN B)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
148.9Ų
0NX
3vq4 (CHAIN A)
100.0% EXPOSED
SASA atoms
13
/ 13
% buried
0.0%
SASA
175.4Ų
0NX
3vq4 (CHAIN B)
100.0% EXPOSED
SASA atoms
26
/ 26
% buried
0.0%
SASA
278.2Ų
MMJ
3vq5 (CHAIN A)
100.0% EXPOSED
SASA atoms
15
/ 15
% buried
0.0%
SASA
229.9Ų
FBB
3vq9 (CHAIN A)
100.0% EXPOSED
SASA atoms
11
/ 11
% buried
0.0%
SASA
164.4Ų
MOK
3vqd (CHAIN A)
100.0% EXPOSED
SASA atoms
15
/ 15
% buried
0.0%
SASA
160.2Ų
DBJ
3vqp (CHAIN A)
100.0% EXPOSED
SASA atoms
12
/ 12
% buried
0.0%
SASA
107.6Ų
100
1qs4 (CHAIN A)
95.0% EXPOSED
SASA atoms
19
/ 20
% buried
5.0%
SASA
215.7Ų
BZX
3ao1 (CHAIN A)
95.0% EXPOSED
SASA atoms
19
/ 20
% buried
5.0%
SASA
295.3Ų
OM1
3zt1 (CHAIN A)
93.9% EXPOSED
SASA atoms
31
/ 33
% buried
6.1%
SASA
372.6Ų
833
3ao4 (CHAIN A)
93.8% EXPOSED
SASA atoms
15
/ 16
% buried
6.2%
SASA
168.6Ų
833
3ao4 (CHAIN B)
93.8% EXPOSED
SASA atoms
15
/ 16
% buried
6.2%
SASA
181.9Ų
MMJ
3vq5 (CHAIN B)
93.3% EXPOSED
SASA atoms
14
/ 15
% buried
6.7%
SASA
232.5Ų
BCK
3vq6 (CHAIN A)
92.9% EXPOSED
SASA atoms
13
/ 14
% buried
7.1%
SASA
225.8Ų
TQM
6wc8 (CHAIN A)
92.6% EXPOSED
SASA atoms
25
/ 27
% buried
7.4%
SASA
294.7Ų
BZX
3ao1 (CHAIN B)
90.0% EXPOSED
SASA atoms
9
/ 10
% buried
10.0%
SASA
87.3Ų
AVX
3ao2 (CHAIN A)
88.2% EXPOSED
SASA atoms
15
/ 17
% buried
11.8%
SASA
163.7Ų
AVX
3ao2 (CHAIN B)
88.2% EXPOSED
SASA atoms
15
/ 17
% buried
11.8%
SASA
157.2Ų
TTA
1hyv (CHAIN A)
88.0% EXPOSED
SASA atoms
22
/ 25
% buried
12.0%
SASA
368.3Ų
QZV
6vka (CHAIN A)
87.5% EXPOSED
SASA atoms
84
/ 96
% buried
12.5%
SASA
723.3Ų
6I2
7rq0 (CHAIN B)
87.3% EXPOSED
SASA atoms
48
/ 55
% buried
12.7%
SASA
600.5Ų
ZT4
3zt3 (CHAIN A)
87.0% EXPOSED
SASA atoms
20
/ 23
% buried
13.0%
SASA
289.4Ų
6XI
5krs (CHAIN A)
86.8% EXPOSED
SASA atoms
33
/ 38
% buried
13.2%
SASA
369.6Ų
723
3lpt (CHAIN A)
86.4% EXPOSED
SASA atoms
19
/ 22
% buried
13.6%
SASA
297.9Ų
9I4
7sia (CHAIN A)
86.3% EXPOSED
SASA atoms
82
/ 95
% buried
13.7%
SASA
685.5Ų
OM2
3zsz (CHAIN A)
86.2% EXPOSED
SASA atoms
25
/ 29
% buried
13.8%
SASA
355.3Ų
YAV
7lqp (CHAIN B)
86.2% EXPOSED
SASA atoms
50
/ 58
% buried
13.8%
SASA
753.5Ų
FBG
3vqb (CHAIN A)
85.7% EXPOSED
SASA atoms
12
/ 14
% buried
14.3%
SASA
118.9Ų
RQG
6vx2 (CHAIN A)
85.7% EXPOSED
SASA atoms
12
/ 14
% buried
14.3%
SASA
147.0Ų
OM1
3zt1 (CHAIN B)
84.8% EXPOSED
SASA atoms
28
/ 33
% buried
15.2%
SASA
364.8Ų
ZT2
3zt2 (CHAIN A)
84.8% EXPOSED
SASA atoms
39
/ 46
% buried
15.2%
SASA
494.2Ų
R2A
6vlh (CHAIN B)
84.0% EXPOSED
SASA atoms
79
/ 94
% buried
16.0%
SASA
635.4Ų
XFS
7l23 (CHAIN A)
84.0% EXPOSED
SASA atoms
21
/ 25
% buried
16.0%
SASA
277.8Ų
BMC
3ao3 (CHAIN A)
83.3% EXPOSED
SASA atoms
15
/ 18
% buried
16.7%
SASA
187.3Ų
BMC
3ao3 (CHAIN B)
83.3% EXPOSED
SASA atoms
15
/ 18
% buried
16.7%
SASA
174.7Ų
BCU
3vq8 (CHAIN A)
83.3% EXPOSED
SASA atoms
10
/ 12
% buried
16.7%
SASA
116.5Ų
MWP
3vqa (CHAIN B)
83.3% EXPOSED
SASA atoms
10
/ 12
% buried
16.7%
SASA
126.1Ų
ZT2
3zt2 (CHAIN B)
82.6% EXPOSED
SASA atoms
38
/ 46
% buried
17.4%
SASA
467.8Ų
ZT4
3zt3 (CHAIN B)
82.6% EXPOSED
SASA atoms
19
/ 23
% buried
17.4%
SASA
274.4Ų
O3N
3zsr (CHAIN B)
82.5% EXPOSED
SASA atoms
33
/ 40
% buried
17.5%
SASA
506.6Ų
S0Y
6w0u (CHAIN A)
81.2% EXPOSED
SASA atoms
13
/ 16
% buried
18.8%
SASA
173.2Ų
SJY
6w42 (CHAIN A)
81.0% EXPOSED
SASA atoms
17
/ 21
% buried
19.0%
SASA
225.7Ų
PX3
3zcm (CHAIN A)
80.6% EXPOSED
SASA atoms
29
/ 36
% buried
19.4%
SASA
421.7Ų
PX3
3zcm (CHAIN B)
80.6% EXPOSED
SASA atoms
29
/ 36
% buried
19.4%
SASA
416.8Ų
QD6
8t5b (CHAIN A)
80.6% EXPOSED
SASA atoms
50
/ 62
% buried
19.4%
SASA
562.3Ų
R7J
6vqs (CHAIN A)
80.0% EXPOSED
SASA atoms
24
/ 30
% buried
20.0%
SASA
203.1Ų
O4N
3zsq (CHAIN A)
79.5% EXPOSED
SASA atoms
31
/ 39
% buried
20.5%
SASA
449.2Ų
65P
5hrr (CHAIN A)
79.5% EXPOSED
SASA atoms
31
/ 39
% buried
20.5%
SASA
506.7Ų
65P
5hrs (CHAIN A)
79.5% EXPOSED
SASA atoms
31
/ 39
% buried
20.5%
SASA
503.2Ų
N44
3zsx (CHAIN A)
79.4% EXPOSED
SASA atoms
27
/ 34
% buried
20.6%
SASA
395.4Ų
ZT0
3zt0 (CHAIN A)
79.4% EXPOSED
SASA atoms
27
/ 34
% buried
20.6%
SASA
368.5Ų
ZT0
3zt0 (CHAIN B)
79.4% EXPOSED
SASA atoms
27
/ 34
% buried
20.6%
SASA
384.5Ų
QD6
8t5b (CHAIN B)
79.0% EXPOSED
SASA atoms
49
/ 62
% buried
21.0%
SASA
543.0Ų
MPK
3vqc (CHAIN A)
78.6% EXPOSED
SASA atoms
11
/ 14
% buried
21.4%
SASA
142.2Ų
ZT2
3zt4 (CHAIN A)
78.3% EXPOSED
SASA atoms
36
/ 46
% buried
21.7%
SASA
476.7Ų
ZT2
3zt4 (CHAIN B)
78.3% EXPOSED
SASA atoms
36
/ 46
% buried
21.7%
SASA
476.3Ų
R2A
7l1p (CHAIN A)
77.7% EXPOSED
SASA atoms
73
/ 94
% buried
22.3%
SASA
660.9Ų
O3N
3zsr (CHAIN A)
77.5% EXPOSED
SASA atoms
31
/ 40
% buried
22.5%
SASA
495.7Ų
QD6
8t52 (CHAIN A)
77.4% EXPOSED
SASA atoms
48
/ 62
% buried
22.6%
SASA
539.2Ų
O4N
3zsq (CHAIN B)
76.9% EXPOSED
SASA atoms
30
/ 39
% buried
23.1%
SASA
456.4Ų
65P
5hrp (CHAIN A)
76.9% EXPOSED
SASA atoms
30
/ 39
% buried
23.1%
SASA
519.3Ų
N44
3zsx (CHAIN B)
76.5% EXPOSED
SASA atoms
26
/ 34
% buried
23.5%
SASA
395.1Ų
7SK
5kgw (CHAIN A)
76.4% EXPOSED
SASA atoms
42
/ 55
% buried
23.6%
SASA
381.1Ų
976
3lpu (CHAIN A)
76.0% EXPOSED
SASA atoms
19
/ 25
% buried
24.0%
SASA
281.7Ų
L3D
6nuj (CHAIN A)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
380.0Ų
L3D
8cta (CHAIN E)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
389.2Ų
L3D
8cta (CHAIN I)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
390.9Ų
L3D
8cta (CHAIN J)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
364.5Ų
L3D
8cta (CHAIN M)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
367.7Ų
L3D
8cta (CHAIN N)
75.8% EXPOSED
SASA atoms
25
/ 33
% buried
24.2%
SASA
380.8Ų
WBV
8t5a (CHAIN A)
75.4% EXPOSED
SASA atoms
49
/ 65
% buried
24.6%
SASA
562.6Ų
BCU
3vq8 (CHAIN B)
75.0% EXPOSED
SASA atoms
9
/ 12
% buried
25.0%
SASA
104.7Ų
O2N
3zso (CHAIN A)
75.0% EXPOSED
SASA atoms
33
/ 44
% buried
25.0%
SASA
530.0Ų
O2N
3zso (CHAIN B)
75.0% EXPOSED
SASA atoms
33
/ 44
% buried
25.0%
SASA
526.2Ų
OM3
3zsy (CHAIN A)
75.0% EXPOSED
SASA atoms
24
/ 32
% buried
25.0%
SASA
368.2Ų
OM3
3zsy (CHAIN B)
75.0% EXPOSED
SASA atoms
24
/ 32
% buried
25.0%
SASA
374.6Ų
65P
5hrn (CHAIN A)
74.4% EXPOSED
SASA atoms
29
/ 39
% buried
25.6%
SASA
518.3Ų
4BI
4nyf (CHAIN A)
74.1% EXPOSED
SASA atoms
20
/ 27
% buried
25.9%
SASA
376.8Ų
ZSV
3zsv (CHAIN B)
73.8% EXPOSED
SASA atoms
31
/ 42
% buried
26.2%
SASA
431.2Ų
WBV
8s9q (CHAIN A)
73.8% EXPOSED
SASA atoms
48
/ 65
% buried
26.2%
SASA
557.9Ų
FMQ
3vqe (CHAIN A)
73.3% EXPOSED
SASA atoms
11
/ 15
% buried
26.7%
SASA
175.5Ų
QCG
6um8 (CHAIN B)
73.1% EXPOSED
SASA atoms
49
/ 67
% buried
26.9%
SASA
502.9Ų
ZSW
3zsw (CHAIN A)
73.0% EXPOSED
SASA atoms
27
/ 37
% buried
27.0%
SASA
477.6Ų
ZSW
3zsw (CHAIN B)
73.0% EXPOSED
SASA atoms
27
/ 37
% buried
27.0%
SASA
479.9Ų
L3D
8ct7 (CHAIN A)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
382.1Ų
L3D
8cta (CHAIN A)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
364.3Ų
L3D
8cta (CHAIN B)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
376.2Ų
L3D
8cta (CHAIN F)
72.7% EXPOSED
SASA atoms
24
/ 33
% buried
27.3%
SASA
367.8Ų
QD6
8d3s (CHAIN A)
72.6% EXPOSED
SASA atoms
45
/ 62
% buried
27.4%
SASA
542.7Ų
OM2
3zsz (CHAIN B)
72.4% EXPOSED
SASA atoms
21
/ 29
% buried
27.6%
SASA
353.9Ų
QCG
6um8 (CHAIN A)
71.6% EXPOSED
SASA atoms
48
/ 67
% buried
28.4%
SASA
513.7Ų
ZSV
3zsv (CHAIN A)
71.4% EXPOSED
SASA atoms
30
/ 42
% buried
28.6%
SASA
413.4Ų
8Z3
7wce (CHAIN A)
71.1% EXPOSED
SASA atoms
27
/ 38
% buried
28.9%
SASA
377.9Ų
7SK
5kgx (CHAIN A)
70.9% EXPOSED
SASA atoms
39
/ 55
% buried
29.1%
SASA
380.7Ų
GE7
7t9h (CHAIN A)
70.4% EXPOSED
SASA atoms
19
/ 27
% buried
29.6%
SASA
345.4Ų
GE7
7t9h (CHAIN B)
70.4% EXPOSED
SASA atoms
19
/ 27
% buried
29.6%
SASA
349.0Ų
TXM
6we7 (CHAIN A)
68.3% EXPOSED
SASA atoms
28
/ 41
% buried
31.7%
SASA
275.3Ų
6W6
5krt (CHAIN A)
65.8% EXPOSED
SASA atoms
25
/ 38
% buried
34.2%
SASA
337.1Ų
WBV
7ke0 (CHAIN A)
65.7% EXPOSED
SASA atoms
23
/ 35
% buried
34.3%
SASA
424.4Ų
LF0
4tsx (CHAIN A)
63.3% EXPOSED
SASA atoms
19
/ 30
% buried
36.7%
SASA
279.4Ų
FMQ
3vqe (CHAIN B)
60.0% EXPOSED
SASA atoms
9
/ 15
% buried
40.0%
SASA
165.5Ų
THR
3zsw (CHAIN B)
56.0% EXPOSED
SASA atoms
42
/ 75
% buried
44.0%
SASA
635.6Ų
7OA
7ue1 (CHAIN B)
55.7% EXPOSED
SASA atoms
49
/ 88
% buried
44.3%
SASA
559.4Ų
THR
3zsw (CHAIN A)
53.3% EXPOSED
SASA atoms
40
/ 75
% buried
46.7%
SASA
617.4Ų
CB5
1ztz (CHAIN P)
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)