Add 3hzy
Browse files- 3hzy_ligand.mol2 +139 -0
- 3hzy_ligand.sdf +133 -0
- 3hzy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 3hzy_protein_processed_fix.pdb +0 -0
3hzy_ligand.mol2
ADDED
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@@ -0,0 +1,139 @@
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| 1 |
+
###
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| 2 |
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### Created by X-TOOL on Mon Sep 10 21:13:04 2018
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| 3 |
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###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
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3hzy_ligand
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| 7 |
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61 62 1 0 0
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| 8 |
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SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
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| 13 |
+
1 C1 -6.3490 7.0370 8.1520 C.2 1 KDA 0.1089
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| 14 |
+
2 O1A -5.3650 7.5870 8.6770 O.co2 1 KDA -0.5423
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| 15 |
+
3 O1B -7.2590 7.6500 7.5230 O.co2 1 KDA -0.5423
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| 16 |
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4 C2 -6.4380 5.5040 8.3120 C.3 1 KDA 0.2378
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| 17 |
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5 C3 -5.9680 4.7620 7.0260 C.3 1 KDA 0.0401
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| 18 |
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6 C4 -5.7470 3.2510 7.2740 C.3 1 KDA 0.0940
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| 19 |
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7 C5 -4.8800 3.0180 8.5110 C.3 1 KDA 0.1098
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| 20 |
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8 O5 -3.5620 3.4840 8.1880 O.3 1 KDA -0.3866
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| 21 |
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9 C6 -5.4140 3.7770 9.7400 C.3 1 KDA 0.1173
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| 22 |
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10 O6 -5.5220 5.1850 9.3920 O.3 1 KDA -0.3347
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| 23 |
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11 C7 -4.4980 3.5520 10.9520 C.3 1 KDA 0.1067
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| 24 |
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12 O7 -4.1230 2.1770 11.0480 O.3 1 KDA -0.3869
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| 25 |
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13 C8 -5.1830 3.9550 12.2700 C.3 1 KDA 0.0727
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| 26 |
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14 O8 -5.4000 5.3770 12.3100 O.3 1 KDA -0.3924
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| 27 |
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15 O2 -7.7300 4.9920 8.7460 O.3 1 KDA -0.3023
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| 28 |
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16 C9 -8.8940 5.6520 9.0400 C.2 1 KDA 0.0369
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| 29 |
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17 C10 -9.1670 6.5420 10.0840 C.2 1 KDA -0.0824
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| 30 |
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18 C11 -10.4390 7.0930 10.1970 C.3 1 KDA -0.0537
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| 31 |
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19 C1 -4.8320 0.6170 6.4570 C.2 1 KDO 0.1040
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| 32 |
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20 O1A -3.6610 1.0330 6.5460 O.co2 1 KDO -0.5426
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| 33 |
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21 O1B -5.2410 -0.4840 6.9110 O.co2 1 KDO -0.5426
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| 34 |
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22 C2 -5.8690 1.4740 5.7020 C.3 1 KDO 0.2183
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| 35 |
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23 O2 -5.8280 2.9230 5.8800 O.3 1 KDO -0.3408
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| 36 |
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24 C3 -5.8020 1.1010 4.2000 C.3 1 KDO 0.0095
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| 37 |
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25 C4 -7.0280 1.7010 3.5010 C.3 1 KDO -0.0199
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| 38 |
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26 C5 -8.3490 1.2270 4.1050 C.3 1 KDO 0.0839
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| 39 |
+
27 O5 -8.4880 -0.1840 3.8990 O.3 1 KDO -0.3891
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| 40 |
+
28 C6 -8.3660 1.5640 5.6100 C.3 1 KDO 0.1145
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| 41 |
+
29 O6 -7.1550 1.0490 6.2360 O.3 1 KDO -0.3383
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| 42 |
+
30 C7 -9.6340 0.9940 6.2480 C.3 1 KDO 0.1066
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| 43 |
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31 O7 -10.7430 1.7610 5.7950 O.3 1 KDO -0.3869
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| 44 |
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32 C8 -9.5880 1.0670 7.7820 C.3 1 KDO 0.0727
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| 45 |
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33 O8 -9.2120 2.3970 8.1960 O.3 1 KDO -0.3924
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| 46 |
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34 H -5.0199 5.1969 6.7098 H 1 KDA 0.0340
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| 47 |
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35 H -6.7429 4.8723 6.2674 H 1 KDA 0.0340
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| 48 |
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36 H -6.2672 2.4089 7.7305 H 1 KDA 0.0623
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| 49 |
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37 H -4.8850 1.9590 8.7691 H 1 KDA 0.0646
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| 50 |
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38 H -2.9840 3.3545 8.9434 H 1 KDA 0.2100
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| 51 |
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39 H -6.3989 3.4044 10.0213 H 1 KDA 0.0649
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| 52 |
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40 H -3.6185 4.1777 10.8003 H 1 KDA 0.0643
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| 53 |
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41 H -3.6553 1.9176 10.2508 H 1 KDA 0.2100
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| 54 |
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42 H -4.5416 3.6707 13.1042 H 1 KDA 0.0584
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| 55 |
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43 H -6.1452 3.4476 12.3390 H 1 KDA 0.0584
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| 56 |
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44 H -5.8273 5.6112 13.1371 H 1 KDA 0.2095
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| 57 |
+
45 H -9.7261 5.4555 8.3639 H 1 KDA 0.0849
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| 58 |
+
46 H -8.3897 6.8014 10.8027 H 1 KDA 0.0331
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| 59 |
+
47 H -10.6707 7.6573 9.2937 H 1 KDA 0.0321
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| 60 |
+
48 H -11.1695 6.2942 10.3253 H 1 KDA 0.0321
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| 61 |
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49 H -10.4702 7.7577 11.0603 H 1 KDA 0.0321
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| 62 |
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50 H -5.7976 0.0173 4.0833 H 1 KDA 0.0311
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| 63 |
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51 H -4.8878 1.4958 3.7567 H 1 KDA 0.0311
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| 64 |
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52 H -7.0056 1.3827 2.4587 H 1 KDA 0.0292
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| 65 |
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53 H -6.9794 2.7839 3.6155 H 1 KDA 0.0292
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| 66 |
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54 H -9.1858 1.7315 3.6220 H 1 KDA 0.0620
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| 67 |
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55 H -9.3181 -0.4814 4.2786 H 1 KDA 0.2099
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| 68 |
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56 H -8.3809 2.6439 5.7576 H 1 KDA 0.0648
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| 69 |
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57 H -9.7206 -0.0539 5.9609 H 1 KDA 0.0643
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| 70 |
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58 H -10.6250 2.6772 6.0560 H 1 KDA 0.2100
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| 71 |
+
59 H -8.8547 0.3521 8.1553 H 1 KDA 0.0584
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| 72 |
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60 H -10.5727 0.8289 8.1842 H 1 KDA 0.0584
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| 73 |
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61 H -8.3454 2.6084 7.8412 H 1 KDA 0.2095
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| 74 |
+
@<TRIPOS>BOND
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| 75 |
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1 1 2 ar
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| 76 |
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2 1 3 ar
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| 77 |
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3 4 1 1
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| 78 |
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4 5 4 1
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| 79 |
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5 4 10 1
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| 80 |
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6 4 15 1
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| 81 |
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7 6 5 1
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| 82 |
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8 6 7 1
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| 83 |
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9 23 6 1
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| 84 |
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10 7 8 1
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| 85 |
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11 7 9 1
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| 86 |
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12 9 10 1
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| 87 |
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13 9 11 1
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| 88 |
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14 11 12 1
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| 89 |
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15 11 13 1
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| 90 |
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16 13 14 1
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| 91 |
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17 15 16 1
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| 92 |
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18 16 17 2
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| 93 |
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19 17 18 1
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| 94 |
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20 19 20 ar
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| 95 |
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21 19 21 ar
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| 96 |
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22 22 19 1
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| 97 |
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23 22 23 1
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| 98 |
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24 22 24 1
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| 99 |
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25 22 29 1
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| 100 |
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26 24 25 1
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| 101 |
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27 25 26 1
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| 102 |
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28 26 27 1
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| 103 |
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29 26 28 1
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| 104 |
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30 28 29 1
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| 105 |
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31 28 30 1
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| 106 |
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32 30 31 1
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| 107 |
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33 30 32 1
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| 108 |
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34 32 33 1
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| 109 |
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35 5 34 1
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| 110 |
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36 5 35 1
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| 111 |
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37 6 36 1
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| 112 |
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38 7 37 1
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| 113 |
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39 8 38 1
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| 114 |
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40 9 39 1
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| 115 |
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41 11 40 1
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| 116 |
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42 12 41 1
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| 117 |
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43 13 42 1
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| 118 |
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44 13 43 1
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| 119 |
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45 14 44 1
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| 120 |
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46 16 45 1
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| 121 |
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47 17 46 1
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| 122 |
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48 18 47 1
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| 123 |
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49 18 48 1
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| 124 |
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50 18 49 1
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| 125 |
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51 24 50 1
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| 126 |
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52 24 51 1
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| 127 |
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53 25 52 1
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| 128 |
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54 25 53 1
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| 129 |
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55 26 54 1
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| 130 |
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56 27 55 1
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| 131 |
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57 28 56 1
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| 132 |
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58 30 57 1
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| 133 |
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59 31 58 1
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| 134 |
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60 32 59 1
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| 135 |
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61 32 60 1
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| 136 |
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62 33 61 1
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| 137 |
+
@<TRIPOS>SUBSTRUCTURE
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| 138 |
+
1 KDA 1
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| 139 |
+
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3hzy_ligand.sdf
ADDED
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@@ -0,0 +1,133 @@
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| 1 |
+
3hzy_ligand
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| 2 |
+
-I-interpret-
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| 3 |
+
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| 4 |
+
63 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.3490 7.0370 8.1520 C 0 0 0 0 0
|
| 6 |
+
-5.3650 7.5870 8.6770 O 0 0 0 0 0
|
| 7 |
+
-7.2590 7.6500 7.5230 O 0 0 0 0 0
|
| 8 |
+
-6.4380 5.5040 8.3120 C 0 0 0 0 0
|
| 9 |
+
-5.9680 4.7620 7.0260 C 0 0 0 0 0
|
| 10 |
+
-5.7470 3.2510 7.2740 C 0 0 0 0 0
|
| 11 |
+
-4.8800 3.0180 8.5110 C 0 0 0 0 0
|
| 12 |
+
-3.5620 3.4840 8.1880 O 0 0 0 0 0
|
| 13 |
+
-5.4140 3.7770 9.7400 C 0 0 0 0 0
|
| 14 |
+
-5.5220 5.1850 9.3920 O 0 0 0 0 0
|
| 15 |
+
-4.4980 3.5520 10.9520 C 0 0 0 0 0
|
| 16 |
+
-4.1230 2.1770 11.0480 O 0 0 0 0 0
|
| 17 |
+
-5.1830 3.9550 12.2700 C 0 0 0 0 0
|
| 18 |
+
-5.4000 5.3770 12.3100 O 0 0 0 0 0
|
| 19 |
+
-7.7300 4.9920 8.7460 O 0 0 0 0 0
|
| 20 |
+
-8.8940 5.6520 9.0400 C 0 0 0 0 0
|
| 21 |
+
-9.1670 6.5420 10.0840 C 0 0 0 0 0
|
| 22 |
+
-10.4390 7.0930 10.1970 C 0 0 0 0 0
|
| 23 |
+
-4.8320 0.6170 6.4570 C 0 0 0 0 0
|
| 24 |
+
-3.6610 1.0330 6.5460 O 0 0 0 0 0
|
| 25 |
+
-5.2410 -0.4840 6.9110 O 0 0 0 0 0
|
| 26 |
+
-5.8690 1.4740 5.7020 C 0 0 0 0 0
|
| 27 |
+
-5.8280 2.9230 5.8800 O 0 0 0 0 0
|
| 28 |
+
-5.8020 1.1010 4.2000 C 0 0 0 0 0
|
| 29 |
+
-7.0280 1.7010 3.5010 C 0 0 0 0 0
|
| 30 |
+
-8.3490 1.2270 4.1050 C 0 0 0 0 0
|
| 31 |
+
-8.4880 -0.1840 3.8990 O 0 0 0 0 0
|
| 32 |
+
-8.3660 1.5640 5.6100 C 0 0 0 0 0
|
| 33 |
+
-7.1550 1.0490 6.2360 O 0 0 0 0 0
|
| 34 |
+
-9.6340 0.9940 6.2480 C 0 0 0 0 0
|
| 35 |
+
-10.7430 1.7610 5.7950 O 0 0 0 0 0
|
| 36 |
+
-9.5880 1.0670 7.7820 C 0 0 0 0 0
|
| 37 |
+
-9.2120 2.3970 8.1960 O 0 0 0 0 0
|
| 38 |
+
-7.9107 7.0187 7.2094 H 0 0 0 0 0
|
| 39 |
+
-5.0199 5.1969 6.7098 H 0 0 0 0 0
|
| 40 |
+
-6.7429 4.8723 6.2674 H 0 0 0 0 0
|
| 41 |
+
-6.2672 2.4089 7.7305 H 0 0 0 0 0
|
| 42 |
+
-4.8850 1.9590 8.7691 H 0 0 0 0 0
|
| 43 |
+
-3.2343 3.0077 7.4216 H 0 0 0 0 0
|
| 44 |
+
-6.3989 3.4044 10.0213 H 0 0 0 0 0
|
| 45 |
+
-3.6185 4.1777 10.8003 H 0 0 0 0 0
|
| 46 |
+
-3.5516 2.0547 11.8097 H 0 0 0 0 0
|
| 47 |
+
-4.5416 3.6707 13.1042 H 0 0 0 0 0
|
| 48 |
+
-6.1452 3.4476 12.3390 H 0 0 0 0 0
|
| 49 |
+
-5.8273 5.6112 13.1371 H 0 0 0 0 0
|
| 50 |
+
-9.7261 5.4555 8.3639 H 0 0 0 0 0
|
| 51 |
+
-8.3897 6.8014 10.8027 H 0 0 0 0 0
|
| 52 |
+
-10.6707 7.6573 9.2937 H 0 0 0 0 0
|
| 53 |
+
-11.1695 6.2942 10.3253 H 0 0 0 0 0
|
| 54 |
+
-10.4702 7.7577 11.0603 H 0 0 0 0 0
|
| 55 |
+
-6.1769 -0.5799 6.7198 H 0 0 0 0 0
|
| 56 |
+
-5.7976 0.0173 4.0833 H 0 0 0 0 0
|
| 57 |
+
-4.8878 1.4958 3.7567 H 0 0 0 0 0
|
| 58 |
+
-7.0056 1.3827 2.4587 H 0 0 0 0 0
|
| 59 |
+
-6.9794 2.7839 3.6155 H 0 0 0 0 0
|
| 60 |
+
-9.1858 1.7315 3.6220 H 0 0 0 0 0
|
| 61 |
+
-9.3181 -0.4814 4.2786 H 0 0 0 0 0
|
| 62 |
+
-8.3809 2.6439 5.7576 H 0 0 0 0 0
|
| 63 |
+
-9.7206 -0.0539 5.9609 H 0 0 0 0 0
|
| 64 |
+
-11.5495 1.4171 6.1859 H 0 0 0 0 0
|
| 65 |
+
-8.8547 0.3521 8.1553 H 0 0 0 0 0
|
| 66 |
+
-10.5727 0.8289 8.1842 H 0 0 0 0 0
|
| 67 |
+
-9.1849 2.4368 9.1548 H 0 0 0 0 0
|
| 68 |
+
1 2 2 0 0 0
|
| 69 |
+
1 3 1 0 0 0
|
| 70 |
+
4 1 1 0 0 0
|
| 71 |
+
5 4 1 0 0 0
|
| 72 |
+
4 10 1 0 0 0
|
| 73 |
+
4 15 1 0 0 0
|
| 74 |
+
6 5 1 0 0 0
|
| 75 |
+
6 7 1 0 0 0
|
| 76 |
+
23 6 1 0 0 0
|
| 77 |
+
7 8 1 0 0 0
|
| 78 |
+
7 9 1 0 0 0
|
| 79 |
+
9 10 1 0 0 0
|
| 80 |
+
9 11 1 0 0 0
|
| 81 |
+
11 12 1 0 0 0
|
| 82 |
+
11 13 1 0 0 0
|
| 83 |
+
13 14 1 0 0 0
|
| 84 |
+
15 16 1 0 0 0
|
| 85 |
+
16 17 2 0 0 0
|
| 86 |
+
17 18 1 0 0 0
|
| 87 |
+
19 20 2 0 0 0
|
| 88 |
+
19 21 1 0 0 0
|
| 89 |
+
22 19 1 0 0 0
|
| 90 |
+
22 23 1 0 0 0
|
| 91 |
+
22 24 1 0 0 0
|
| 92 |
+
22 29 1 0 0 0
|
| 93 |
+
24 25 1 0 0 0
|
| 94 |
+
25 26 1 0 0 0
|
| 95 |
+
26 27 1 0 0 0
|
| 96 |
+
26 28 1 0 0 0
|
| 97 |
+
28 29 1 0 0 0
|
| 98 |
+
28 30 1 0 0 0
|
| 99 |
+
30 31 1 0 0 0
|
| 100 |
+
30 32 1 0 0 0
|
| 101 |
+
32 33 1 0 0 0
|
| 102 |
+
3 34 1 0 0 0
|
| 103 |
+
5 35 1 0 0 0
|
| 104 |
+
5 36 1 0 0 0
|
| 105 |
+
6 37 1 0 0 0
|
| 106 |
+
7 38 1 0 0 0
|
| 107 |
+
8 39 1 0 0 0
|
| 108 |
+
9 40 1 0 0 0
|
| 109 |
+
11 41 1 0 0 0
|
| 110 |
+
12 42 1 0 0 0
|
| 111 |
+
13 43 1 0 0 0
|
| 112 |
+
13 44 1 0 0 0
|
| 113 |
+
14 45 1 0 0 0
|
| 114 |
+
16 46 1 0 0 0
|
| 115 |
+
17 47 1 0 0 0
|
| 116 |
+
18 48 1 0 0 0
|
| 117 |
+
18 49 1 0 0 0
|
| 118 |
+
18 50 1 0 0 0
|
| 119 |
+
21 51 1 0 0 0
|
| 120 |
+
24 52 1 0 0 0
|
| 121 |
+
24 53 1 0 0 0
|
| 122 |
+
25 54 1 0 0 0
|
| 123 |
+
25 55 1 0 0 0
|
| 124 |
+
26 56 1 0 0 0
|
| 125 |
+
27 57 1 0 0 0
|
| 126 |
+
28 58 1 0 0 0
|
| 127 |
+
30 59 1 0 0 0
|
| 128 |
+
31 60 1 0 0 0
|
| 129 |
+
32 61 1 0 0 0
|
| 130 |
+
32 62 1 0 0 0
|
| 131 |
+
33 63 1 0 0 0
|
| 132 |
+
M END
|
| 133 |
+
$$$$
|
3hzy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
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See raw diff
|
|
|
3hzy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|