Structural of the globular isoform of the novel conotoxin PnID derived from Conus pennaceus
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS3:SG | 1:CYS9:SG |
2 | disulfide | sing | 1:CYS4:SG | 1:CYS12:SG |
ID | Entity ID | Seq ID | Comp ID | Atom ID | Atom type | Val | Val err | Ambig. code |
---|---|---|---|---|---|---|---|---|
1 | 1 | 1 | SER | HA | H | 4.237 | 0.002 | 1 |
2 | 1 | 1 | SER | HB2 | H | 4.006 | 0.002 | 1 |
3 | 1 | 1 | SER | HB3 | H | 4.006 | 0.002 | 1 |
4 | 1 | 1 | SER | CA | C | 57.396 | 0.000 | 1 |
5 | 1 | 1 | SER | CB | C | 63.197 | 0.000 | 1 |
6 | 1 | 2 | THR | H | H | 8.745 | 0.005 | 1 |
7 | 1 | 2 | THR | HA | H | 4.418 | 0.006 | 1 |
8 | 1 | 2 | THR | HB | H | 4.182 | 0.004 | 1 |
9 | 1 | 2 | THR | HG21 | H | 1.251 | 0.006 | 1 |
10 | 1 | 2 | THR | HG22 | H | 1.251 | 0.006 | 1 |
11 | 1 | 2 | THR | HG23 | H | 1.251 | 0.006 | 1 |
12 | 1 | 2 | THR | CA | C | 62.186 | 0.013 | 1 |
13 | 1 | 2 | THR | CB | C | 70.108 | 0.023 | 1 |
14 | 1 | 2 | THR | CG2 | C | 22.124 | 0.027 | 1 |
15 | 1 | 2 | THR | N | N | 115.964 | 0.000 | 1 |
16 | 1 | 3 | CYS | H | H | 8.739 | 0.009 | 1 |
17 | 1 | 3 | CYS | HA | H | 4.834 | 0.004 | 1 |
18 | 1 | 3 | CYS | HB2 | H | 3.041 | 0.011 | 2 |
19 | 1 | 3 | CYS | HB3 | H | 3.231 | 0.007 | 2 |
20 | 1 | 3 | CYS | CA | C | 55.211 | 0.066 | 1 |
21 | 1 | 3 | CYS | CB | C | 43.976 | 0.067 | 1 |
22 | 1 | 3 | CYS | N | N | 121.946 | 0.000 | 1 |
23 | 1 | 4 | CYS | H | H | 9.205 | 0.003 | 1 |
24 | 1 | 4 | CYS | HA | H | 4.907 | 0.002 | 1 |
25 | 1 | 4 | CYS | HB2 | H | 2.881 | 0.004 | 2 |
26 | 1 | 4 | CYS | HB3 | H | 3.253 | 0.007 | 2 |
27 | 1 | 4 | CYS | CA | C | 60.163 | 0.000 | 1 |
28 | 1 | 4 | CYS | CB | C | 43.355 | 0.066 | 1 |
29 | 1 | 4 | CYS | N | N | 123.304 | 0.000 | 1 |
30 | 1 | 5 | GLY | H | H | 8.342 | 0.002 | 1 |
31 | 1 | 5 | GLY | HA2 | H | 3.642 | 0.003 | 2 |
32 | 1 | 5 | GLY | HA3 | H | 4.509 | 0.007 | 2 |
33 | 1 | 5 | GLY | CA | C | 44.229 | 0.021 | 1 |
34 | 1 | 5 | GLY | N | N | 108.118 | 0.000 | 1 |
35 | 1 | 6 | TYR | H | H | 8.521 | 0.002 | 1 |
36 | 1 | 6 | TYR | HA | H | 4.677 | 0.003 | 1 |
37 | 1 | 6 | TYR | HB2 | H | 2.995 | 0.004 | 1 |
38 | 1 | 6 | TYR | HB3 | H | 2.995 | 0.004 | 1 |
39 | 1 | 6 | TYR | HD1 | H | 7.162 | 0.003 | 1 |
40 | 1 | 6 | TYR | HD2 | H | 7.162 | 0.003 | 1 |
41 | 1 | 6 | TYR | HE1 | H | 6.841 | 0.005 | 1 |
42 | 1 | 6 | TYR | HE2 | H | 6.841 | 0.005 | 1 |
43 | 1 | 6 | TYR | CA | C | 58.136 | 0.023 | 1 |
44 | 1 | 6 | TYR | CB | C | 38.759 | 0.069 | 1 |
45 | 1 | 6 | TYR | CD1 | C | 133.366 | 0.097 | 1 |
46 | 1 | 6 | TYR | CD2 | C | 133.366 | 0.097 | 1 |
47 | 1 | 6 | TYR | CE1 | C | 118.280 | 0.043 | 1 |
48 | 1 | 6 | TYR | CE2 | C | 118.280 | 0.043 | 1 |
49 | 1 | 6 | TYR | N | N | 120.936 | 0.000 | 1 |
50 | 1 | 7 | ARG | H | H | 8.740 | 0.002 | 1 |
51 | 1 | 7 | ARG | HA | H | 3.844 | 0.005 | 1 |
52 | 1 | 7 | ARG | HB2 | H | 1.669 | 0.005 | 2 |
53 | 1 | 7 | ARG | HB3 | H | 1.811 | 0.009 | 2 |
54 | 1 | 7 | ARG | HG2 | H | 0.979 | 0.009 | 2 |
55 | 1 | 7 | ARG | HG3 | H | 1.199 | 0.006 | 2 |
56 | 1 | 7 | ARG | HD2 | H | 3.023 | 0.008 | 1 |
57 | 1 | 7 | ARG | HD3 | H | 3.023 | 0.008 | 1 |
58 | 1 | 7 | ARG | HE | H | 7.093 | 0.003 | 1 |
59 | 1 | 7 | ARG | HH11 | H | 6.469 | 0.006 | 1 |
60 | 1 | 7 | ARG | HH12 | H | 6.892 | 0.007 | 1 |
61 | 1 | 7 | ARG | CA | C | 57.789 | 0.053 | 1 |
62 | 1 | 7 | ARG | CB | C | 28.773 | 0.000 | 1 |
63 | 1 | 7 | ARG | CG | C | 27.239 | 0.054 | 1 |
64 | 1 | 7 | ARG | CD | C | 43.377 | 0.025 | 1 |
65 | 1 | 7 | ARG | N | N | 122.097 | 0.000 | 1 |
66 | 1 | 8 | MET | H | H | 7.654 | 0.002 | 1 |
67 | 1 | 8 | MET | HA | H | 4.469 | 0.003 | 1 |
68 | 1 | 8 | MET | HB2 | H | 2.125 | 0.006 | 2 |
69 | 1 | 8 | MET | HB3 | H | 1.917 | 0.005 | 2 |
70 | 1 | 8 | MET | HG2 | H | 2.413 | 0.004 | 1 |
71 | 1 | 8 | MET | HG3 | H | 2.413 | 0.004 | 1 |
72 | 1 | 8 | MET | HE1 | H | 2.097 | 0.006 | 1 |
73 | 1 | 8 | MET | HE2 | H | 2.097 | 0.006 | 1 |
74 | 1 | 8 | MET | HE3 | H | 2.097 | 0.006 | 1 |
75 | 1 | 8 | MET | CA | C | 54.724 | 0.053 | 1 |
76 | 1 | 8 | MET | CB | C | 34.073 | 0.097 | 1 |
77 | 1 | 8 | MET | CG | C | 30.810 | 0.059 | 1 |
78 | 1 | 8 | MET | CE | C | 16.834 | 0.063 | 1 |
79 | 1 | 8 | MET | N | N | 116.000 | 0.000 | 1 |
80 | 1 | 9 | CYS | H | H | 8.784 | 0.002 | 1 |
81 | 1 | 9 | CYS | HA | H | 4.806 | 0.002 | 1 |
82 | 1 | 9 | CYS | HB2 | H | 2.847 | 0.004 | 2 |
83 | 1 | 9 | CYS | HB3 | H | 3.406 | 0.005 | 2 |
84 | 1 | 9 | CYS | CA | C | 57.321 | 0.029 | 1 |
85 | 1 | 9 | CYS | CB | C | 44.426 | 0.072 | 1 |
86 | 1 | 9 | CYS | N | N | 122.141 | 0.000 | 1 |
87 | 1 | 10 | VAL | H | H | 8.768 | 0.004 | 1 |
88 | 1 | 10 | VAL | HA | H | 4.741 | 0.005 | 1 |
89 | 1 | 10 | VAL | HB | H | 2.170 | 0.007 | 1 |
90 | 1 | 10 | VAL | HG11 | H | 0.799 | 0.002 | 2 |
91 | 1 | 10 | VAL | HG12 | H | 0.799 | 0.002 | 2 |
92 | 1 | 10 | VAL | HG13 | H | 0.799 | 0.002 | 2 |
93 | 1 | 10 | VAL | HG21 | H | 0.956 | 0.003 | 2 |
94 | 1 | 10 | VAL | HG22 | H | 0.956 | 0.003 | 2 |
95 | 1 | 10 | VAL | HG23 | H | 0.956 | 0.003 | 2 |
96 | 1 | 10 | VAL | CA | C | 59.031 | 0.057 | 1 |
97 | 1 | 10 | VAL | CB | C | 32.771 | 0.105 | 1 |
98 | 1 | 10 | VAL | CG1 | C | 19.245 | 0.082 | 2 |
99 | 1 | 10 | VAL | CG2 | C | 21.604 | 0.074 | 2 |
100 | 1 | 10 | VAL | N | N | 125.380 | 0.000 | 1 |
101 | 1 | 11 | PRO | HA | H | 4.532 | 0.004 | 1 |
102 | 1 | 11 | PRO | HB2 | H | 1.851 | 0.005 | 2 |
103 | 1 | 11 | PRO | HB3 | H | 2.380 | 0.003 | 2 |
104 | 1 | 11 | PRO | HG2 | H | 2.141 | 0.004 | 2 |
105 | 1 | 11 | PRO | HG3 | H | 1.992 | 0.005 | 2 |
106 | 1 | 11 | PRO | HD2 | H | 3.642 | 0.005 | 2 |
107 | 1 | 11 | PRO | HD3 | H | 3.894 | 0.004 | 2 |
108 | 1 | 11 | PRO | CA | C | 63.617 | 0.072 | 1 |
109 | 1 | 11 | PRO | CB | C | 31.903 | 0.081 | 1 |
110 | 1 | 11 | PRO | CG | C | 28.215 | 0.087 | 1 |
111 | 1 | 11 | PRO | CD | C | 50.901 | 0.099 | 1 |
112 | 1 | 12 | CYS | H | H | 8.918 | 0.002 | 1 |
113 | 1 | 12 | CYS | HA | H | 4.498 | 0.004 | 1 |
114 | 1 | 12 | CYS | HB2 | H | 2.889 | 0.002 | 2 |
115 | 1 | 12 | CYS | HB3 | H | 3.189 | 0.005 | 2 |
116 | 1 | 12 | CYS | CA | C | 55.258 | 0.032 | 1 |
117 | 1 | 12 | CYS | CB | C | 43.284 | 0.082 | 1 |
118 | 1 | 12 | CYS | N | N | 122.819 | 0.000 | 1 |
119 | 1 | 13 | NH2 | N | N | 108.178 | 0.016 | 1 |
120 | 1 | 13 | NH2 | HN1 | H | 7.362 | 0.002 | 1 |
121 | 1 | 13 | NH2 | HN2 | H | 7.835 | 0.001 | 1 |