-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathlig.pdb
130 lines (130 loc) · 6.61 KB
/
lig.pdb
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
REMARK 3 PARAMETER FILE 4 : T4B.PAR
REMARK 3 TOPOLOGY FILE 4 : T4B.TOP
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE T4B A 293
HET T4B A 293 36
HETNAM T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-
HETNAM 2 T4B BIPHENYLYL)OXY)ACETIC ACID
FORMUL 4 T4B C31 H26 N2 O3
HETATM 1 C1 T4B A 293 2.360 10.621 15.513 1.00 10.89 C
HETATM 2 C2 T4B A 293 6.097 10.074 16.386 1.00 11.01 C
HETATM 3 C3 T4B A 293 6.437 8.690 16.258 1.00 10.80 C
HETATM 4 C7 T4B A 293 4.916 11.707 14.838 1.00 10.62 C
HETATM 5 C8 T4B A 293 3.731 12.249 14.272 1.00 12.07 C
HETATM 6 C9 T4B A 293 6.920 5.787 16.835 1.00 11.18 C
HETATM 7 C10 T4B A 293 6.720 5.207 15.438 1.00 12.02 C
HETATM 8 C11 T4B A 293 7.593 8.156 16.927 1.00 10.93 C
HETATM 9 C12 T4B A 293 8.408 9.019 17.719 1.00 10.22 C
HETATM 10 C13 T4B A 293 8.078 10.400 17.842 1.00 10.23 C
HETATM 11 C14 T4B A 293 6.926 10.928 17.178 1.00 11.75 C
HETATM 12 C15 T4B A 293 3.359 6.949 14.440 1.00 10.76 C
HETATM 13 C16 T4B A 293 2.528 5.581 18.221 1.00 11.11 C
HETATM 14 C19 T4B A 293 3.049 6.975 17.958 1.00 9.76 C
HETATM 15 C20 T4B A 293 2.893 7.704 16.807 1.00 8.95 C
HETATM 16 C21 T4B A 293 2.277 7.178 15.502 1.00 10.50 C
HETATM 17 C22 T4B A 293 2.907 3.244 18.929 1.00 9.19 C
HETATM 18 C24 T4B A 293 4.106 6.674 22.575 1.00 10.78 C
HETATM 19 C27 T4B A 293 4.341 7.555 20.276 1.00 9.73 C
HETATM 20 C30 T4B A 293 1.127 5.290 18.064 1.00 10.64 C
HETATM 21 C T4B A 293 2.456 11.710 14.608 1.00 10.98 C
HETATM 22 C4 T4B A 293 5.686 7.941 20.570 1.00 8.90 C
HETATM 23 C5 T4B A 293 3.545 10.061 16.090 1.00 9.15 C
HETATM 24 C6 T4B A 293 4.840 10.612 15.753 1.00 11.20 C
HETATM 25 O T4B A 293 7.275 5.719 14.468 1.00 11.69 O
HETATM 26 O1 T4B A 293 5.936 4.163 15.263 1.00 8.74 O
HETATM 27 O2 T4B A 293 7.938 6.818 16.802 1.00 12.03 O
HETATM 28 C17 T4B A 293 3.413 4.543 18.655 1.00 11.31 C
HETATM 29 N T4B A 293 3.458 8.958 16.999 1.00 9.58 N
HETATM 30 N1 T4B A 293 3.996 9.000 18.323 1.00 9.16 N
HETATM 31 C18 T4B A 293 3.794 7.862 18.922 1.00 10.31 C
HETATM 32 C23 T4B A 293 3.550 6.918 21.288 1.00 10.00 C
HETATM 33 C25 T4B A 293 5.447 7.062 22.858 1.00 11.45 C
HETATM 34 C26 T4B A 293 6.238 7.695 21.861 1.00 8.81 C
HETATM 35 C28 T4B A 293 1.521 2.969 18.768 1.00 9.31 C
HETATM 36 C29 T4B A 293 0.632 3.990 18.335 1.00 10.41 C
HETATM 37 H1 T4B A 293 1.392 10.214 15.767 1.00 0.00 H
HETATM 38 H3 T4B A 293 5.820 8.041 15.654 1.00 0.00 H
HETATM 39 H7 T4B A 293 5.877 12.124 14.576 1.00 0.00 H
HETATM 40 H8 T4B A 293 3.797 13.077 13.581 1.00 0.00 H
HETATM 41 H92 T4B A 293 5.982 6.217 17.185 1.00 0.00 H
HETATM 42 H93 T4B A 293 7.230 4.994 17.515 1.00 0.00 H
HETATM 43 H12 T4B A 293 9.276 8.625 18.226 1.00 0.00 H
HETATM 44 H13 T4B A 293 8.700 11.051 18.439 1.00 0.00 H
HETATM 45 H14 T4B A 293 6.682 11.975 17.275 1.00 0.00 H
HETATM 46 H212 T4B A 293 1.768 6.235 15.702 1.00 0.00 H
HETATM 47 H213 T4B A 293 1.555 7.903 15.128 1.00 0.00 H
HETATM 48 H22 T4B A 293 3.576 2.464 19.260 1.00 0.00 H
HETATM 49 H24 T4B A 293 3.511 6.194 23.338 1.00 0.00 H
HETATM 50 H30 T4B A 293 0.450 6.066 17.738 1.00 0.00 H
HETATM 51 H T4B A 293 1.561 12.131 14.173 1.00 0.00 H
HETATM 52 H4 T4B A 293 6.286 8.421 19.811 1.00 0.00 H
HETATM 53 H17 T4B A 293 4.467 4.748 18.774 1.00 0.00 H
HETATM 54 H23 T4B A 293 2.533 6.624 21.074 1.00 0.00 H
HETATM 55 H25 T4B A 293 5.865 6.874 23.836 1.00 0.00 H
HETATM 56 H26 T4B A 293 7.254 7.989 22.081 1.00 0.00 H
HETATM 57 H28 T4B A 293 1.142 1.979 18.976 1.00 0.00 H
HETATM 58 H29 T4B A 293 -0.419 3.775 18.213 1.00 0.00 H
HETATM 59 H151 T4B A 293 2.898 6.577 13.525 1.00 0.00 H
HETATM 60 H152 T4B A 293 3.869 7.890 14.233 1.00 0.00 H
HETATM 61 H153 T4B A 293 4.080 6.218 14.807 1.00 0.00 H
CONECT 21 5 1 51
CONECT 1 21 23 37
CONECT 7 6 25 26
CONECT 8 3 9 27
CONECT 9 8 10 43
CONECT 10 9 11 44
CONECT 11 2 10 45
CONECT 12 16 60 61 59
CONECT 13 28 20 14
CONECT 28 13 17 53
CONECT 31 30 19 14
CONECT 14 13 15 31
CONECT 2 3 24 11
CONECT 15 29 14 16
CONECT 16 12 15 46 47
CONECT 17 28 35 48
CONECT 32 18 19 54
CONECT 18 32 33 49
CONECT 33 18 34 55
CONECT 34 22 33 56
CONECT 19 22 31 32
CONECT 35 17 36 57
CONECT 36 20 35 58
CONECT 3 2 8 38
CONECT 20 13 36 50
CONECT 22 19 34 52
CONECT 23 1 24 29
CONECT 24 4 2 23
CONECT 4 5 24 39
CONECT 5 4 21 40
CONECT 6 7 27 42 41
CONECT 51 21
CONECT 37 1
CONECT 43 9
CONECT 44 10
CONECT 45 11
CONECT 59 12
CONECT 60 12
CONECT 61 12
CONECT 53 28
CONECT 46 16
CONECT 47 16
CONECT 48 17
CONECT 54 32
CONECT 49 18
CONECT 55 33
CONECT 56 34
CONECT 57 35
CONECT 58 36
CONECT 38 3
CONECT 50 20
CONECT 52 22
CONECT 39 4
CONECT 40 5
CONECT 41 6
CONECT 42 6
CONECT 29 30 23 15
CONECT 30 29 31
CONECT 25 7
CONECT 26 7
CONECT 27 6 8
END