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3_3byo_lig.sdf
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3BYO
3D
Schrodinger Suite 2021-3.
71 77 0 0 1 0 999 V2000
25.8190 35.8680 83.1060 C 0 0 0 0 0 0
25.7060 36.5430 84.2800 N 0 0 0 0 0 0
24.4560 36.7550 84.7470 C 0 0 0 0 0 0
23.3180 36.2670 84.0940 C 0 0 0 0 0 0
23.5360 35.5280 82.9250 C 0 0 0 0 0 0
24.7820 35.3230 82.4180 N 0 0 0 0 0 0
27.0880 35.7540 82.5240 N 0 0 0 0 0 0
28.2990 36.3650 82.8870 C 0 0 0 0 0 0
28.3420 37.6370 83.4700 C 0 0 0 0 0 0
29.5460 38.1570 83.9240 C 0 0 0 0 0 0
30.7220 37.4150 83.7890 C 0 0 0 0 0 0
30.6950 36.1990 83.1000 C 0 0 0 0 0 0
29.4860 35.6760 82.6500 C 0 0 0 0 0 0
24.2770 37.5930 85.8660 N 0 0 0 0 0 0
23.0080 37.8810 86.3500 C 0 0 0 0 0 0
21.8910 37.2620 85.7470 N 0 0 0 0 0 0
21.9160 36.5820 84.5570 C 0 0 0 0 0 0
25.1740 38.3150 86.6380 C 0 0 0 0 0 0
24.3480 39.0400 87.5340 C 0 0 0 0 0 0
23.0240 38.7390 87.3470 N 0 0 0 0 0 0
26.5710 38.4290 86.6640 C 0 0 0 0 0 0
27.1180 39.2940 87.6140 C 0 0 0 0 0 0
26.3180 40.0240 88.4920 C 0 0 0 0 0 0
24.9280 39.9130 88.4660 C 0 0 0 0 0 0
20.9030 36.2550 83.9360 O 0 0 0 0 0 0
20.6590 37.3900 86.4300 C 0 0 0 0 0 0
20.2080 36.3510 87.2730 C 0 0 0 0 0 0
18.9510 36.4540 87.8740 C 0 0 0 0 0 0
18.1480 37.5690 87.6500 C 0 0 0 0 0 0
18.6000 38.5990 86.8300 C 0 0 0 0 0 0
19.8530 38.5260 86.2180 C 0 0 0 0 0 0
20.2980 39.6710 85.3160 C 0 0 0 0 0 0
21.0470 35.1030 87.5310 C 0 0 0 0 0 0
31.9160 37.8710 84.3160 N 0 0 0 0 0 0
32.9420 38.4330 83.4270 C 0 0 0 0 0 0
34.3630 38.3950 84.0330 C 0 0 0 0 0 0
34.3620 39.1210 85.3930 N 0 3 0 0 0 0
33.3400 38.4330 86.3170 C 0 0 0 0 0 0
31.9510 38.4880 85.6520 C 0 0 0 0 0 0
35.7660 39.0870 86.0270 C 0 0 0 0 0 0
22.7140 35.1360 82.3450 H 0 0 0 0 0 0
27.1170 35.2440 81.6510 H 0 0 0 0 0 0
27.4470 38.2260 83.5970 H 0 0 0 0 0 0
29.5530 39.1220 84.4090 H 0 0 0 0 0 0
31.6030 35.6310 82.9520 H 0 0 0 0 0 0
29.4720 34.7190 82.1530 H 0 0 0 0 0 0
27.2090 37.8710 85.9970 H 0 0 0 0 0 0
28.1910 39.4030 87.6690 H 0 0 0 0 0 0
26.7860 40.6840 89.2080 H 0 0 0 0 0 0
24.3170 40.4770 89.1560 H 0 0 0 0 0 0
18.5860 35.6630 88.5130 H 0 0 0 0 0 0
17.1740 37.6350 88.1120 H 0 0 0 0 0 0
17.9690 39.4550 86.6560 H 0 0 0 0 0 0
19.5500 40.4580 85.2460 H 0 0 0 0 0 0
21.2170 40.1200 85.6920 H 0 0 0 0 0 0
20.5030 39.3040 84.3100 H 0 0 0 0 0 0
20.5400 34.3850 88.1760 H 0 0 0 0 0 0
21.2830 34.5960 86.5990 H 0 0 0 0 0 0
21.9970 35.3730 87.9910 H 0 0 0 0 0 0
32.6800 39.4690 83.2030 H 0 0 0 0 0 0
32.9420 37.8970 82.4760 H 0 0 0 0 0 0
35.0810 38.9210 83.4020 H 0 0 0 0 0 0
34.7140 37.3740 84.2010 H 0 0 0 0 0 0
34.0730 40.0790 85.2480 H 0 0 0 0 0 0
33.3520 38.9790 87.2610 H 0 0 0 0 0 0
33.6770 37.4080 86.4910 H 0 0 0 0 0 0
31.2260 37.9940 86.2990 H 0 0 0 0 0 0
31.6410 39.5310 85.5700 H 0 0 0 0 0 0
35.7060 39.6250 86.9740 H 0 0 0 0 0 0
36.0510 38.0440 86.1770 H 0 0 0 0 0 0
36.4450 39.5920 85.3390 H 0 0 0 0 0 0
1 2 1 0 0 0
1 6 2 0 0 0
1 7 1 0 0 0
2 3 2 0 0 0
3 4 1 0 0 0
3 14 1 0 0 0
4 5 2 0 0 0
4 17 1 0 0 0
5 6 1 0 0 0
5 41 1 0 0 0
7 8 1 0 0 0
7 42 1 0 0 0
8 9 1 0 0 0
8 13 2 0 0 0
9 10 2 0 0 0
9 43 1 0 0 0
10 11 1 0 0 0
10 44 1 0 0 0
11 12 2 0 0 0
11 34 1 0 0 0
12 13 1 0 0 0
12 45 1 0 0 0
13 46 1 0 0 0
14 15 1 0 0 0
14 18 1 0 0 0
15 16 1 0 0 0
15 20 2 0 0 0
16 17 1 0 0 0
16 26 1 0 0 0
17 25 2 0 0 0
18 19 2 0 0 0
18 21 1 0 0 0
19 20 1 0 0 0
19 24 1 0 0 0
21 22 2 0 0 0
21 47 1 0 0 0
22 23 1 0 0 0
22 48 1 0 0 0
23 24 2 0 0 0
23 49 1 0 0 0
24 50 1 0 0 0
26 27 1 0 0 0
26 31 2 0 0 0
27 28 2 0 0 0
27 33 1 0 0 0
28 29 1 0 0 0
28 51 1 0 0 0
29 30 2 0 0 0
29 52 1 0 0 0
30 31 1 0 0 0
30 53 1 0 0 0
31 32 1 0 0 0
32 54 1 0 0 0
32 55 1 0 0 0
32 56 1 0 0 0
33 57 1 0 0 0
33 58 1 0 0 0
33 59 1 0 0 0
34 35 1 0 0 0
34 39 1 0 0 0
35 36 1 0 0 0
35 60 1 0 0 0
35 61 1 0 0 0
36 37 1 0 0 0
36 62 1 0 0 0
36 63 1 0 0 0
37 38 1 0 0 0
37 40 1 0 0 0
37 64 1 0 0 0
38 39 1 0 0 0
38 65 1 0 0 0
38 66 1 0 0 0
39 67 1 0 0 0
39 68 1 0 0 0
40 69 1 0 0 0
40 70 1 0 0 0
40 71 1 0 0 0
M CHG 1 37 1
M END
> <i_m_stars>
0
> <s_m_entry_id>
2
> <s_m_entry_name>
Structure2
> <s_pdb_PDB_TITLE>
X-RAY CO-CRYSTAL STRUCTURE OF 2-AMINO-6-PHENYLPYRIMIDO[5',4':5, 6]PYRIMIDO[1,2-A]BENZIMIDAZOL-5(6H)-ONE 25 BOUND TO LCK
> <s_pdb_PDB_ID>
3BYO
> <r_pdb_PDB_CRYST1_a>
42.134
> <r_pdb_PDB_CRYST1_b>
73.544
> <r_pdb_PDB_CRYST1_c>
92.668
> <r_pdb_PDB_CRYST1_alpha>
90
> <r_pdb_PDB_CRYST1_beta>
90
> <r_pdb_PDB_CRYST1_gamma>
90
> <s_pdb_PDB_CRYST1_Space_Group>
P 21 21 21
> <i_pdb_PDB_CRYST1_z>
4
> <s_pdb_PDB_CLASSIFICATION>
TRANSFERASE
> <s_pdb_PDB_DEPOSITION_DATE>
16-JAN-08
> <s_pdb_PDB_format_version>
3.30
> <r_pdb_PDB_R>
0.223
> <r_pdb_PDB_Rfree>
0.259
> <r_pdb_PDB_RESOLUTION>
2
> <s_pdb_PDB_EXPDTA>
X-RAY DIFFRACTION
> <r_pdb_PDB_EXPDTA_TEMPERATURE>
100
> <r_pdb_PDB_EXPDTA_PH>
8.5
> <s_pdb_PDB_REMARK_350_Biomolecule_1_Transform_1_Chains>
A
> <s_pdb_PDB_REMARK_350_Biomolecule_1_Transform_1_Matrix_1>
1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000
> <s_m_Source_Path>
D:\OneDrive - zju.edu.cn\DOC\LCK_VS
> <s_m_Source_File>
3byo_pre.pdb
> <i_m_Source_File_Index>
1
$$$$