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Merge pull request #12 from CCPBioSim/MCL1_Workshop
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‎compounds/MCL1_ligands/lig_27.mol2‎

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@<TRIPOS>MOLECULE
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lig_27.pdbqt
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38 40 1 0 0
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SMALL
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AMBER ff14SB
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7+
8+
@<TRIPOS>ATOM
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1 CA 4.9403 2.2329 1.0039 C.ar 1 UNL1 0.0413
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2 N 4.0972 2.8649 1.9162 N.ar 1 UNL1 -0.2154
11+
3 C 3.5010 3.8738 1.1872 C.ar 1 UNL1 -0.0403
12+
4 C 2.5716 4.8239 1.6268 C.2 1 UNL1 -0.1500
13+
5 C 2.1093 5.7703 0.6898 C.2 1 UNL1 -0.1430
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6 C 2.5806 5.7478 -0.6429 C.2 1 UNL1 -0.1780
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7 C 3.5190 4.7792 -1.0582 C.2 1 UNL1 -0.0960
16+
8 C 3.9658 3.8424 -0.1151 C.ar 1 UNL1 -0.0710
17+
9 C 4.8736 2.8070 -0.2477 C.ar 1 UNL1 -0.1802
18+
10 C 5.6331 2.4022 -1.4956 C.3 1 UNL1 -0.0042
19+
11 C 7.0990 2.8957 -1.4481 C.3 1 UNL1 -0.0944
20+
12 C 8.1106 1.8901 -2.0416 C.3 1 UNL1 0.1114
21+
13 O 8.0778 1.9234 -3.4868 O.2 1 UNL1 -0.3519
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14 C 7.0824 1.3420 -4.2400 C.2 1 UNL1 0.1341
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15 C 6.4818 0.1224 -3.8774 C.2 1 UNL1 -0.1815
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16 C 5.4809 -0.4381 -4.6893 C.2 1 UNL1 -0.1105
25+
17 C 5.0896 0.2121 -5.8716 C.2 1 UNL1 -0.1850
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18 C 5.6996 1.4213 -6.2439 C.2 1 UNL1 -0.1105
27+
19 C 6.6977 1.9803 -5.4277 C.2 1 UNL1 -0.1815
28+
20 C 5.7947 1.0765 1.4177 C.2 1 UNL1 0.8433
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21 O 5.7001 0.7272 2.5865 O.co2 1 UNL1 -0.8208
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22 OXT 6.5521 0.5300 0.6283 O.co2 1 UNL1 -0.8208
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23 H 3.9983 2.6102 2.8870 H 1 UNL1 0.3097
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24 HC 2.2216 4.8307 2.6539 H 1 UNL1 0.1170
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25 HC1 1.3884 6.5226 0.9949 H 1 UNL1 0.1070
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26 HC2 2.2196 6.4839 -1.3545 H 1 UNL1 0.1070
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27 HC3 3.8879 4.7605 -2.0782 H 1 UNL1 0.1210
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28 HC4 5.1431 2.7796 -2.4009 H 1 UNL1 0.0542
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29 HC5 5.6007 1.3098 -1.5747 H 1 UNL1 0.0542
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30 HC6 7.1858 3.8692 -1.9464 H 1 UNL1 0.0342
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31 HC7 7.3846 3.0601 -0.4011 H 1 UNL1 0.0342
40+
32 HC8 7.9289 0.8847 -1.6396 H 1 UNL1 0.0852
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33 HC9 9.1126 2.1887 -1.7117 H 1 UNL1 0.0852
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34 HC10 6.7776 -0.3858 -2.9647 H 1 UNL1 0.1695
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35 HC11 5.0081 -1.3723 -4.3979 H 1 UNL1 0.1210
44+
36 HC12 4.3133 -0.2204 -6.4962 H 1 UNL1 0.1140
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37 HC13 5.3982 1.9246 -7.1580 H 1 UNL1 0.1210
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38 HC14 7.1744 2.9149 -5.7012 H 1 UNL1 0.1695
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@<TRIPOS>BOND
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1 18 17 2
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2 18 19 1
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3 17 16 1
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4 19 14 2
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5 16 15 2
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6 14 15 1
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7 14 13 1
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8 7 6 2
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9 7 8 1
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10 6 5 1
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11 10 11 1
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12 10 9 1
60+
13 13 12 1
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14 11 12 1
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15 8 9 ar
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16 8 3 ar
64+
17 5 4 2
65+
18 9 1 ar
66+
19 3 4 1
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20 3 2 ar
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21 1 20 1
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22 1 2 ar
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23 21 20 ar
71+
24 20 22 ar
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25 2 23 1
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26 24 4 1
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27 25 5 1
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28 26 6 1
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29 27 7 1
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30 28 10 1
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31 29 10 1
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32 30 11 1
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33 31 11 1
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34 32 12 1
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35 33 12 1
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36 34 15 1
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37 35 16 1
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38 36 17 1
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39 37 18 1
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40 38 19 1
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@<TRIPOS>SUBSTRUCTURE
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1 UNL1 1 RESIDUE 4 A UNL1 0 ROOT

‎compounds/MCL1_ligands/lig_27.pdbqt‎

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REMARK Name = lig_27.pdbqt
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REMARK 6 active torsions:
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REMARK status: ('A' for Active; 'I' for Inactive)
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REMARK 1 A between atoms: CA_1 and C_20
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REMARK 2 A between atoms: C_9 and C_10
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REMARK 3 A between atoms: C_10 and C_11
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REMARK 4 A between atoms: C_11 and C_12
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REMARK 5 A between atoms: C_12 and O_13
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REMARK 6 A between atoms: O_13 and C_14
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REMARK x y z vdW Elec q Type
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REMARK _______ _______ _______ _____ _____ ______ ____
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ROOT
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ATOM 1 CA UNL A 1 4.940 2.233 1.004 0.00 0.00 +0.041 A
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ATOM 2 N UNL A 1 4.097 2.865 1.916 0.00 0.00 -0.215 N
15+
ATOM 3 C UNL A 1 3.501 3.874 1.187 0.00 0.00 -0.040 A
16+
ATOM 4 C UNL A 1 2.572 4.824 1.627 0.00 0.00 -0.033 C
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ATOM 5 C UNL A 1 2.109 5.770 0.690 0.00 0.00 -0.036 C
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ATOM 6 C UNL A 1 2.581 5.748 -0.643 0.00 0.00 -0.071 C
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ATOM 7 C UNL A 1 3.519 4.779 -1.058 0.00 0.00 +0.025 C
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ATOM 8 C UNL A 1 3.966 3.842 -0.115 0.00 0.00 -0.071 A
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ATOM 9 C UNL A 1 4.874 2.807 -0.248 0.00 0.00 -0.180 A
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ATOM 10 H UNL A 1 3.998 2.610 2.887 0.00 0.00 +0.310 HD
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ENDROOT
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BRANCH 1 11
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ATOM 11 C UNL A 1 5.795 1.077 1.418 0.00 0.00 +0.843 C
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ATOM 12 O UNL A 1 5.700 0.727 2.587 0.00 0.00 -0.821 OA
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ATOM 13 OXT UNL A 1 6.552 0.530 0.628 0.00 0.00 -0.821 OA
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ENDBRANCH 1 11
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BRANCH 9 14
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ATOM 14 C UNL A 1 5.633 2.402 -1.496 0.00 0.00 +0.104 C
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BRANCH 14 15
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ATOM 15 C UNL A 1 7.099 2.896 -1.448 0.00 0.00 -0.026 C
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BRANCH 15 16
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ATOM 16 C UNL A 1 8.111 1.890 -2.042 0.00 0.00 +0.282 C
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BRANCH 16 17
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ATOM 17 O UNL A 1 8.078 1.923 -3.487 0.00 0.00 -0.352 OA
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BRANCH 17 18
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ATOM 18 C UNL A 1 7.082 1.342 -4.240 0.00 0.00 +0.134 C
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ATOM 19 C UNL A 1 6.482 0.122 -3.877 0.00 0.00 -0.012 C
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ATOM 20 C UNL A 1 5.481 -0.438 -4.689 0.00 0.00 +0.010 C
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ATOM 21 C UNL A 1 5.090 0.212 -5.872 0.00 0.00 -0.071 C
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ATOM 22 C UNL A 1 5.700 1.421 -6.244 0.00 0.00 +0.010 C
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ATOM 23 C UNL A 1 6.698 1.980 -5.428 0.00 0.00 -0.012 C
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ENDBRANCH 17 18
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ENDBRANCH 16 17
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ENDBRANCH 15 16
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ENDBRANCH 14 15
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ENDBRANCH 9 14
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TORSDOF 6

‎compounds/MCL1_ligands/lig_28.mol2‎

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@<TRIPOS>MOLECULE
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lig_28.pdbqt
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41 43 1 0 0
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SMALL
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AMBER ff14SB
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7+
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@<TRIPOS>ATOM
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1 C 7.1234 1.9823 -0.3641 C.ar 1 UNL1 -0.1862
10+
2 CA 7.4252 3.3754 -0.6455 C.ar 1 UNL1 0.0483
11+
3 N 8.3000 3.4696 -1.7323 N.ar 1 UNL1 -0.2144
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4 C 8.5715 2.1793 -2.1456 C.ar 1 UNL1 -0.0433
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5 C 9.4022 1.7752 -3.1982 C.2 1 UNL1 -0.1490
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6 C 9.5409 0.3918 -3.4334 C.2 1 UNL1 -0.1450
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7 C 8.8633 -0.5442 -2.6192 C.2 1 UNL1 -0.1800
16+
8 C 8.0360 -0.1081 -1.5637 C.2 1 UNL1 -0.1050
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9 C 7.9008 1.2699 -1.3543 C.ar 1 UNL1 -0.0730
18+
10 C 6.1607 1.5021 0.6935 C.3 1 UNL1 0.0138
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11 C 4.6803 1.7195 0.2977 C.3 1 UNL1 -0.1134
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12 C 4.2487 0.9938 -0.9981 C.3 1 UNL1 0.1314
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13 O 3.6817 -0.2974 -0.6922 O.2 1 UNL1 -0.3679
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14 C 4.4859 -1.3765 -0.4112 C.2 1 UNL1 0.1201
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15 C 4.6344 -1.7717 0.9271 C.2 1 UNL1 -0.1380
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16 C 5.4407 -2.8736 1.2548 C.2 1 UNL1 -0.1300
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17 C 6.0881 -3.5907 0.2362 C.2 1 UNL1 -0.1500
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18 C 5.9232 -3.2105 -1.1064 C.2 1 UNL1 -0.1270
27+
19 C 5.1168 -2.1060 -1.4420 C.2 1 UNL1 -0.0963
28+
20 C 4.9551 -1.7122 -2.9045 C.3 1 UNL1 -0.0598
29+
21 C 6.9319 4.6012 0.0484 C.2 1 UNL1 0.8383
30+
22 OXT 6.1801 4.5215 1.0064 O.co2 1 UNL1 -0.8153
31+
23 O 7.3229 5.6700 -0.4009 O.co2 1 UNL1 -0.8153
32+
24 H 8.6456 4.3435 -2.0989 H 1 UNL1 0.3097
33+
25 HC 9.9227 2.5042 -3.8108 H 1 UNL1 0.1160
34+
26 HC1 10.1774 0.0436 -4.2412 H 1 UNL1 0.1060
35+
27 HC2 8.9818 -1.6075 -2.8031 H 1 UNL1 0.1070
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28 HC3 7.5183 -0.8160 -0.9249 H 1 UNL1 0.1250
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29 HC4 6.3609 2.0191 1.6404 H 1 UNL1 0.0422
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30 HC5 6.3359 0.4392 0.8921 H 1 UNL1 0.0422
39+
31 HC6 4.0284 1.4186 1.1261 H 1 UNL1 0.0692
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32 HC7 4.5135 2.7942 0.1588 H 1 UNL1 0.0692
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33 HC8 5.0851 0.9094 -1.7028 H 1 UNL1 0.0562
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34 HC9 3.4724 1.5997 -1.4811 H 1 UNL1 0.0562
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35 HC10 4.1337 -1.2061 1.7061 H 1 UNL1 0.1450
44+
36 HC11 5.5671 -3.1654 2.2935 H 1 UNL1 0.1220
45+
37 HC12 6.7184 -4.4393 0.4862 H 1 UNL1 0.1190
46+
38 HC13 6.4296 -3.7693 -1.8881 H 1 UNL1 0.1230
47+
39 HC14 3.9342 -1.3699 -3.1146 H 1 UNL1 0.0500
48+
40 HC15 5.6443 -0.9003 -3.1680 H 1 UNL1 0.0500
49+
41 HC16 5.1627 -2.5560 -3.5732 H 1 UNL1 0.0500
50+
@<TRIPOS>BOND
51+
1 23 21 ar
52+
2 5 4 2
53+
3 5 6 1
54+
4 3 4 ar
55+
5 3 2 ar
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6 21 2 1
57+
7 21 22 ar
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8 4 9 ar
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9 6 7 2
60+
10 2 1 ar
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11 20 19 1
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12 19 18 1
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13 19 14 2
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14 18 17 2
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15 17 16 1
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16 9 1 ar
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17 9 8 2
68+
18 16 15 2
69+
19 14 15 1
70+
20 14 13 1
71+
21 7 8 1
72+
22 12 13 1
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23 12 11 1
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24 1 10 1
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25 11 10 1
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26 3 24 1
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27 25 5 1
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28 26 6 1
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29 27 7 1
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30 28 8 1
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31 29 10 1
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32 30 10 1
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33 31 11 1
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34 32 11 1
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35 33 12 1
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36 34 12 1
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37 35 15 1
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38 36 16 1
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39 37 17 1
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40 38 18 1
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41 39 20 1
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42 40 20 1
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43 41 20 1
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@<TRIPOS>SUBSTRUCTURE
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1 UNL1 2 RESIDUE 4 A UNL1 0 ROOT

‎compounds/MCL1_ligands/lig_28.pdbqt‎

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REMARK Name = lig_28.pdbqt
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REMARK 7 active torsions:
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REMARK status: ('A' for Active; 'I' for Inactive)
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REMARK 1 A between atoms: C_1 and C_10
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REMARK 2 A between atoms: CA_2 and C_21
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REMARK 3 A between atoms: C_10 and C_11
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REMARK 4 A between atoms: C_11 and C_12
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REMARK 5 A between atoms: C_12 and O_13
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REMARK 6 A between atoms: O_13 and C_14
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REMARK 7 A between atoms: C_19 and C_20
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REMARK x y z vdW Elec q Type
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REMARK _______ _______ _______ _____ _____ ______ ____
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ROOT
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ATOM 1 C UNL A 1 7.123 1.982 -0.364 0.00 0.00 -0.186 A
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ATOM 2 CA UNL A 1 7.425 3.375 -0.645 0.00 0.00 +0.048 A
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ATOM 3 N UNL A 1 8.300 3.470 -1.732 0.00 0.00 -0.214 N
17+
ATOM 4 C UNL A 1 8.572 2.179 -2.146 0.00 0.00 -0.043 A
18+
ATOM 5 C UNL A 1 9.402 1.775 -3.198 0.00 0.00 -0.033 C
19+
ATOM 6 C UNL A 1 9.541 0.392 -3.433 0.00 0.00 -0.039 C
20+
ATOM 7 C UNL A 1 8.863 -0.544 -2.619 0.00 0.00 -0.073 C
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ATOM 8 C UNL A 1 8.036 -0.108 -1.564 0.00 0.00 +0.020 C
22+
ATOM 9 C UNL A 1 7.901 1.270 -1.354 0.00 0.00 -0.073 A
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ATOM 10 H UNL A 1 8.646 4.343 -2.099 0.00 0.00 +0.310 HD
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ENDROOT
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BRANCH 2 11
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ATOM 11 C UNL A 1 6.932 4.601 0.048 0.00 0.00 +0.838 C
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ATOM 12 OXT UNL A 1 6.180 4.521 1.006 0.00 0.00 -0.815 OA
28+
ATOM 13 O UNL A 1 7.323 5.670 -0.401 0.00 0.00 -0.815 OA
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ENDBRANCH 2 11
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BRANCH 1 14
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ATOM 14 C UNL A 1 6.161 1.502 0.694 0.00 0.00 +0.098 C
32+
BRANCH 14 15
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ATOM 15 C UNL A 1 4.680 1.720 0.298 0.00 0.00 +0.025 C
34+
BRANCH 15 16
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ATOM 16 C UNL A 1 4.249 0.994 -0.998 0.00 0.00 +0.244 C
36+
BRANCH 16 17
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ATOM 17 O UNL A 1 3.682 -0.297 -0.692 0.00 0.00 -0.368 OA
38+
BRANCH 17 18
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ATOM 18 C UNL A 1 4.486 -1.377 -0.411 0.00 0.00 +0.120 C
40+
ATOM 19 C UNL A 1 4.634 -1.772 0.927 0.00 0.00 +0.007 C
41+
ATOM 20 C UNL A 1 5.441 -2.874 1.255 0.00 0.00 -0.008 C
42+
ATOM 21 C UNL A 1 6.088 -3.591 0.236 0.00 0.00 -0.031 C
43+
ATOM 22 C UNL A 1 5.923 -3.211 -1.106 0.00 0.00 -0.004 C
44+
ATOM 23 C UNL A 1 5.117 -2.106 -1.442 0.00 0.00 -0.096 C
45+
ATOM 24 C UNL A 1 4.955 -1.712 -2.905 0.00 0.00 +0.090 C
46+
ENDBRANCH 17 18
47+
ENDBRANCH 16 17
48+
ENDBRANCH 15 16
49+
ENDBRANCH 14 15
50+
ENDBRANCH 1 14
51+
TORSDOF 6

‎compounds/MCL1_ligands/lig_30.mol2‎

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@<TRIPOS>MOLECULE
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lig_30.pdbqt
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41 43 1 0 0
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SMALL
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AMBER ff14SB
6+
7+
8+
@<TRIPOS>ATOM
9+
1 C 2.9853 2.3369 -0.2136 C.ar 1 UNL1 -0.1932
10+
2 CA 1.6653 2.8089 -0.2456 C.ar 1 UNL1 -0.0372
11+
3 N 1.5043 3.5462 -1.4325 N.ar 1 UNL1 -0.2144
12+
4 C 2.6930 3.5340 -2.1284 C.ar 1 UNL1 -0.0423
13+
5 C 2.9885 4.1298 -3.3603 C.2 1 UNL1 -0.1470
14+
6 C 4.2942 3.9672 -3.8679 C.2 1 UNL1 -0.1450
15+
7 C 5.2563 3.2266 -3.1427 C.2 1 UNL1 -0.1750
16+
8 C 4.9237 2.6398 -1.9037 C.2 1 UNL1 -0.1040
17+
9 C 3.6188 2.8144 -1.4221 C.ar 1 UNL1 -0.0730
18+
10 C 3.5719 1.4708 0.8736 C.3 1 UNL1 0.0148
19+
11 C 3.1881 -0.0189 0.7248 C.3 1 UNL1 -0.1124
20+
12 C 3.4618 -0.5637 -0.6968 C.3 1 UNL1 0.1284
21+
13 O 3.5991 -2.0000 -0.6560 O.2 1 UNL1 -0.3399
22+
14 C 4.6975 -2.6567 -0.1388 C.2 1 UNL1 0.1531
23+
15 C 4.6036 -4.0454 0.0287 C.2 1 UNL1 -0.1770
24+
16 C 5.6900 -4.7746 0.5387 C.2 1 UNL1 -0.1040
25+
17 C 6.8792 -4.1108 0.8811 C.2 1 UNL1 -0.1850
26+
18 C 6.9861 -2.7187 0.7159 C.2 1 UNL1 -0.0453
27+
19 C 8.2714 -1.9958 1.0815 C.3 1 UNL1 -0.0528
28+
20 C 5.8948 -1.9963 0.2018 C.2 1 UNL1 -0.2050
29+
21 C 0.5617 2.6150 0.7403 C.2 1 UNL1 0.9268
30+
22 OXT 0.7350 1.9674 1.7601 O.co2 1 UNL1 -0.8143
31+
23 O -0.5067 3.1393 0.4579 O.co2 1 UNL1 -0.8143
32+
24 H 0.6369 3.9921 -1.6926 H 1 UNL1 0.3097
33+
25 HC 2.2384 4.6948 -3.9038 H 1 UNL1 0.1170
34+
26 HC1 4.5616 4.4133 -4.8208 H 1 UNL1 0.1070
35+
27 HC2 6.2590 3.1080 -3.5418 H 1 UNL1 0.1080
36+
28 HC3 5.6542 2.0707 -1.3389 H 1 UNL1 0.1170
37+
29 HC4 3.2666 1.8330 1.8633 H 1 UNL1 0.0422
38+
30 HC5 4.6650 1.5566 0.8537 H 1 UNL1 0.0422
39+
31 HC6 3.7369 -0.5995 1.4752 H 1 UNL1 0.0672
40+
32 HC7 2.1221 -0.1452 0.9529 H 1 UNL1 0.0672
41+
33 HC8 4.3635 -0.1088 -1.1237 H 1 UNL1 0.0627
42+
34 HC9 2.6203 -0.2889 -1.3462 H 1 UNL1 0.0627
43+
35 HC10 3.6802 -4.5494 -0.2375 H 1 UNL1 0.1400
44+
36 HC11 5.6089 -5.8498 0.6685 H 1 UNL1 0.1180
45+
37 HC12 7.7170 -4.6781 1.2758 H 1 UNL1 0.1190
46+
38 HC13 5.9855 -0.9243 0.0742 H 1 UNL1 0.1550
47+
39 HC14 8.8485 -2.5567 1.8269 H 1 UNL1 0.0407
48+
40 HC15 8.0611 -1.0049 1.5033 H 1 UNL1 0.0407
49+
41 HC16 8.9048 -1.8577 0.1971 H 1 UNL1 0.0407
50+
@<TRIPOS>BOND
51+
1 6 5 1
52+
2 6 7 2
53+
3 5 4 2
54+
4 7 8 1
55+
5 4 3 ar
56+
6 4 9 ar
57+
7 3 2 ar
58+
8 8 9 2
59+
9 23 21 ar
60+
10 9 1 ar
61+
11 2 21 1
62+
12 2 1 ar
63+
13 21 22 ar
64+
14 1 10 1
65+
15 13 12 1
66+
16 13 14 1
67+
17 15 14 2
68+
18 15 16 1
69+
19 12 11 1
70+
20 14 20 1
71+
21 20 18 2
72+
22 16 17 2
73+
23 17 18 1
74+
24 18 19 1
75+
25 10 11 1
76+
26 3 24 1
77+
27 25 5 1
78+
28 26 6 1
79+
29 27 7 1
80+
30 28 8 1
81+
31 29 10 1
82+
32 30 10 1
83+
33 31 11 1
84+
34 32 11 1
85+
35 33 12 1
86+
36 34 12 1
87+
37 35 15 1
88+
38 36 16 1
89+
39 37 17 1
90+
40 38 20 1
91+
41 39 19 1
92+
42 40 19 1
93+
43 41 19 1
94+
@<TRIPOS>SUBSTRUCTURE
95+
1 UNL1 2 RESIDUE 4 A UNL1 0 ROOT

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