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WARHEAD COMMAND CENTER: 235466f6 · beta secretase

PYS

2ipp (CHAIN A)

100.0% EXPOSED

SASA atoms

7 / 7

% buried

0.0%

SASA

143.5Å²

HNQ

3ai8 (CHAIN B)

92.9% EXPOSED

SASA atoms

13 / 14

% buried

7.1%

SASA

58.0Å²

CMZ

2of0 (CHAIN A)

89.5% EXPOSED

SASA atoms

17 / 19

% buried

10.5%

SASA

114.6Å²

IP6

2oht (CHAIN A)

87.5% EXPOSED

SASA atoms

21 / 24

% buried

12.5%

SASA

149.4Å²

DFA

1gmy (CHAIN B)

86.7% EXPOSED

SASA atoms

13 / 15

% buried

13.3%

SASA

203.5Å²

HNQ

3ai8 (CHAIN A)

85.7% EXPOSED

SASA atoms

12 / 14

% buried

14.3%

SASA

53.5Å²

III

5mxd (CHAIN A)

83.3% EXPOSED

SASA atoms

15 / 18

% buried

16.7%

SASA

143.1Å²

DFA

1gmy (CHAIN C)

80.0% EXPOSED

SASA atoms

12 / 15

% buried

20.0%

SASA

201.8Å²

EP0

1csb (CHAIN A)

76.9% EXPOSED

SASA atoms

20 / 26

% buried

23.1%

SASA

411.7Å²

AEM

1gmy (CHAIN A)

75.0% EXPOSED

SASA atoms

3 / 4

% buried

25.0%

SASA

35.2Å²

AEM

1gmy (CHAIN B)

75.0% EXPOSED

SASA atoms

3 / 4

% buried

25.0%

SASA

35.0Å²

AEM

1gmy (CHAIN C)

75.0% EXPOSED

SASA atoms

3 / 4

% buried

25.0%

SASA

37.3Å²

APD

1gmy (CHAIN A)

75.0% EXPOSED

SASA atoms

9 / 12

% buried

25.0%

SASA

98.0Å²

APD

1gmy (CHAIN C)

75.0% EXPOSED

SASA atoms

9 / 12

% buried

25.0%

SASA

86.0Å²

C1G

6ay2 (CHAIN B)

74.1% EXPOSED

SASA atoms

20 / 27

% buried

25.9%

SASA

275.1Å²

1SQ

2ohk (CHAIN A)

73.7% EXPOSED

SASA atoms

14 / 19

% buried

26.3%

SASA

88.1Å²

DFA

1gmy (CHAIN A)

73.3% EXPOSED

SASA atoms

11 / 15

% buried

26.7%

SASA

202.6Å²

III

5mxd (CHAIN B)

72.2% EXPOSED

SASA atoms

13 / 18

% buried

27.8%

SASA

121.9Å²

2AQ

2ohl (CHAIN A)

68.4% EXPOSED

SASA atoms

13 / 19

% buried

31.6%

SASA

92.7Å²

APD

1gmy (CHAIN B)

66.7% EXPOSED

SASA atoms

8 / 12

% buried

33.3%

SASA

92.0Å²

8AP

2ohm (CHAIN A)

66.7% EXPOSED

SASA atoms

10 / 15

% buried

33.3%

SASA

93.9Å²

EP0

1csb (CHAIN E)

65.4% EXPOSED

SASA atoms

17 / 26

% buried

34.6%

SASA

146.7Å²

18P

3u6a (CHAIN C)

65.4% EXPOSED

SASA atoms

17 / 26

% buried

34.6%

SASA

107.3Å²

C8C

2va5 (CHAIN A)

63.2% EXPOSED

SASA atoms

12 / 19

% buried

36.8%

SASA

114.1Å²

C1G

6ay2 (CHAIN A)

63.0% EXPOSED

SASA atoms

17 / 27

% buried

37.0%

SASA

264.8Å²

IP7

2ohu (CHAIN A)

62.5% EXPOSED

SASA atoms

20 / 32

% buried

37.5%

SASA

126.1Å²

8IP

2ohr (CHAIN A)

62.2% EXPOSED

SASA atoms

23 / 37

% buried

37.8%

SASA

135.3Å²

S8Z

4acx (CHAIN A)

60.6% EXPOSED

SASA atoms

20 / 33

% buried

39.4%

SASA

105.0Å²

P6U

5t1u (CHAIN A)

60.0% EXPOSED

SASA atoms

15 / 25

% buried

40.0%

SASA

114.8Å²

6IP

2ohp (CHAIN A)

58.8% EXPOSED

SASA atoms

20 / 34

% buried

41.2%

SASA

117.5Å²

C27

2va7 (CHAIN A)

57.7% EXPOSED

SASA atoms

15 / 26

% buried

42.3%

SASA

119.4Å²

QN7

4acu (CHAIN A)

57.6% EXPOSED

SASA atoms

19 / 33

% buried

42.4%

SASA

123.8Å²

H24

2va6 (CHAIN A)

54.2% EXPOSED

SASA atoms

13 / 24

% buried

45.8%

SASA

110.4Å²

74B

5t1w (CHAIN A)

53.6% EXPOSED

SASA atoms

15 / 28

% buried

46.4%

SASA

105.1Å²

0GT

3vg1 (CHAIN A)

48.6% EXPOSED

SASA atoms

17 / 35

% buried

51.4%

SASA

93.9Å²

0GS

3vf3 (CHAIN A)

48.4% EXPOSED

SASA atoms

15 / 31

% buried

51.6%

SASA

94.0Å²

9IP

2ohs (CHAIN A)

47.6% EXPOSED

SASA atoms

20 / 42

% buried

52.4%

SASA

134.4Å²

1YT

4lxk (CHAIN A)

47.4% EXPOSED

SASA atoms

18 / 38

% buried

52.6%

SASA

135.6Å²

1YS

4lxa (CHAIN B)

46.2% EXPOSED

SASA atoms

18 / 39

% buried

53.8%

SASA

113.8Å²

1YS

4lxa (CHAIN C)

46.2% EXPOSED

SASA atoms

18 / 39

% buried

53.8%

SASA

107.1Å²

0GT

4d83 (CHAIN C)

45.7% EXPOSED

SASA atoms

16 / 35

% buried

54.3%

SASA

77.9Å²

7IP

2ohq (CHAIN A)

45.5% EXPOSED

SASA atoms

20 / 44

% buried

54.5%

SASA

116.9Å²

4FP

2ohn (CHAIN A)

45.2% EXPOSED

SASA atoms

14 / 31

% buried

54.8%

SASA

85.7Å²

3P5

3pi5 (CHAIN A)

44.8% EXPOSED

SASA atoms

13 / 29

% buried

55.2%

SASA

80.7Å²

3P5

3pi5 (CHAIN C)

44.8% EXPOSED

SASA atoms

13 / 29

% buried

55.2%

SASA

81.0Å²

0GT

4d83 (CHAIN A)

42.9% EXPOSED

SASA atoms

15 / 35

% buried

57.1%

SASA

84.9Å²

0GT

4d83 (CHAIN B)

42.9% EXPOSED

SASA atoms

15 / 35

% buried

57.1%

SASA

82.6Å²

32P

1tqf (CHAIN A)

42.5% EXPOSED

SASA atoms

17 / 40

% buried

57.5%

SASA

123.9Å²

SII

3fkt (CHAIN A)

41.7% EXPOSED

SASA atoms

15 / 36

% buried

58.3%

SASA

108.0Å²

3P5

3pi5 (CHAIN B)

41.4% EXPOSED

SASA atoms

12 / 29

% buried

58.6%

SASA

72.9Å²

1YU

4lxm (CHAIN B)

41.0% EXPOSED

SASA atoms

16 / 39

% buried

59.0%

SASA

138.0Å²

BXD

4d8c (CHAIN B)

40.0% EXPOSED

SASA atoms

16 / 40

% buried

60.0%

SASA

144.6Å²

BXD

4d8c (CHAIN C)

40.0% EXPOSED

SASA atoms

16 / 40

% buried

60.0%

SASA

147.9Å²

P6U

5tft (CHAIN C)

40.0% EXPOSED

SASA atoms

10 / 25

% buried

60.0%

SASA

48.2Å²

1YT

4lxk (CHAIN B)

39.5% EXPOSED

SASA atoms

15 / 38

% buried

60.5%

SASA

132.3Å²

III

5mxd (CHAIN C)

38.9% EXPOSED

SASA atoms

7 / 18

% buried

61.1%

SASA

101.3Å²

18P

3u6a (CHAIN A)

38.5% EXPOSED

SASA atoms

10 / 26

% buried

61.5%

SASA

52.5Å²

1YS

4lxa (CHAIN A)

38.5% EXPOSED

SASA atoms

15 / 39

% buried

61.5%

SASA

119.2Å²

1YU

4lxm (CHAIN A)

38.5% EXPOSED

SASA atoms

15 / 39

% buried

61.5%

SASA

130.2Å²

1YU

4lxm (CHAIN C)

38.5% EXPOSED

SASA atoms

15 / 39

% buried

61.5%

SASA

134.6Å²

BXD

4d8c (CHAIN A)

37.5% EXPOSED

SASA atoms

15 / 40

% buried

62.5%

SASA

144.1Å²

1YT

4lxk (CHAIN C)

36.8% EXPOSED

SASA atoms

14 / 38

% buried

63.2%

SASA

124.5Å²

P6U

5tft (CHAIN B)

36.0% EXPOSED

SASA atoms

9 / 25

% buried

64.0%

SASA

35.9Å²

P6U

5tft (CHAIN D)

36.0% EXPOSED

SASA atoms

9 / 25

% buried

64.0%

SASA

42.3Å²

0GU

4d85 (CHAIN A)

35.9% EXPOSED

SASA atoms

14 / 39

% buried

64.1%

SASA

76.6Å²

BXQ

4d88 (CHAIN A)

35.1% EXPOSED

SASA atoms

13 / 37

% buried

64.9%

SASA

84.7Å²

I21

2qzk (CHAIN A)

35.0% EXPOSED

SASA atoms

14 / 40

% buried

65.0%

SASA

103.8Å²

18P

3u6a (CHAIN B)

34.6% EXPOSED

SASA atoms

9 / 26

% buried

65.4%

SASA

85.5Å²

BXD

4d89 (CHAIN A)

32.5% EXPOSED

SASA atoms

13 / 40

% buried

67.5%

SASA

108.7Å²

0GO

3veu (CHAIN A)

30.0% EXPOSED

SASA atoms

12 / 40

% buried

70.0%

SASA

103.6Å²

35A

2ph8 (CHAIN A)

28.1% EXPOSED

SASA atoms

9 / 32

% buried

71.9%

SASA

77.6Å²

P6U

5tft (CHAIN A)

28.0% EXPOSED

SASA atoms

7 / 25

% buried

72.0%

SASA

22.0Å²

P6M

5tfu (CHAIN A)

26.9% EXPOSED

SASA atoms

7 / 26

% buried

73.1%

SASA

27.2Å²

P6M

5tfu (CHAIN B)

26.9% EXPOSED

SASA atoms

7 / 26

% buried

73.1%

SASA

33.6Å²

P6M

5tfu (CHAIN C)

26.9% EXPOSED

SASA atoms

7 / 26

% buried

73.1%

SASA

33.0Å²

P6M

5tfu (CHAIN D)

26.9% EXPOSED

SASA atoms

7 / 26

% buried

73.1%

SASA

26.9Å²

712

2ph6 (CHAIN A)

26.3% EXPOSED

SASA atoms

10 / 38

% buried

73.7%

SASA

77.9Å²

IXS

2qzl (CHAIN A)

23.9% EXPOSED

SASA atoms

11 / 46

% buried

76.1%

SASA

83.3Å²

5HA

2b8l (CHAIN A)

22.0% EXPOSED

SASA atoms

9 / 41

% buried

78.0%

SASA

86.8Å²

MY9

2p8h (CHAIN A)

21.7% EXPOSED

SASA atoms

10 / 46

% buried

78.3%

SASA

106.1Å²

QIN

2oah (CHAIN A)

20.6% EXPOSED

SASA atoms

7 / 34

% buried

79.4%

SASA

89.8Å²

2D LIGAND MAP

GREEN (15–24 Å²)

YELLOW (24–34 Å²)

RED (≥34 Å²)

Atoms w/ SASA below 15 Å² are not highlighted

Highlighted atoms show linkable attachment sites

CHEMICAL PROPERTIES

QED: —

poor moderate good

Drug-likeness filters

Drug-likeness heuristics (informative, not absolute)