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linbc20 commited on
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Add 4jlj

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Files changed (4) hide show
  1. 4jlj_ligand.mol2 +108 -0
  2. 4jlj_ligand.sdf +98 -0
  3. 4jlj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 4jlj_protein_processed_fix.pdb +0 -0
4jlj_ligand.mol2 ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:13:18 2018
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+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 4jlj_ligand
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+ 45 47 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 1 FAD -35.9100 8.4440 2.0140 F 1 1NM -0.2463
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+ 2 CAJ -36.4120 8.0900 0.5490 C.3 1 1NM 0.1173
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+ 3 CAK -35.8030 9.0180 -0.5170 C.3 1 1NM 0.0961
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+ 4 OAQ -36.7030 9.0820 -1.6540 O.3 1 1NM -0.3180
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+ 5 CAZ -36.4710 10.0710 -2.5640 C.ar 1 1NM 0.1254
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+ 6 CAI -35.1850 10.4850 -2.9530 C.ar 1 1NM -0.0255
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+ 7 CAY -37.6160 10.6490 -3.1250 C.ar 1 1NM 0.1259
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+ 8 OAP -38.8160 10.1820 -2.7070 O.3 1 1NM -0.3206
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+ 9 CAA -39.8940 10.8620 -3.3820 C.3 1 1NM 0.0585
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+ 10 CAF -37.5220 11.6630 -4.0700 C.ar 1 1NM -0.0344
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+ 11 CAE -36.2490 12.0870 -4.4420 C.ar 1 1NM -0.0645
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+ 12 CAW -35.0940 11.5060 -3.9010 C.ar 1 1NM 0.0005
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+ 13 CBA -33.9400 12.0090 -4.3180 C.2 1 1NM 0.0976
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+ 14 NAO -32.7530 11.8760 -3.7250 N.2 1 1NM -0.3103
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+ 15 SAS -33.7910 12.9730 -5.6440 S.3 1 1NM -0.0232
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+ 16 CAG -32.1390 13.2200 -5.4650 C.2 1 1NM 0.0032
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+ 17 CAV -31.7700 12.5410 -4.3680 C.2 1 1NM 0.0098
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+ 18 CAL -30.3100 12.5150 -3.8740 C.3 1 1NM 0.0467
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+ 19 SAR -29.4760 10.9250 -4.2650 S.3 1 1NM -0.0518
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+ 20 C2 -27.7830 11.2900 -4.1340 C.ar 1 1NM 0.1334
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+ 21 N3 -26.9000 10.2650 -4.2370 N.ar 1 1NM -0.2611
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+ 22 N1 -27.3620 12.5660 -3.9650 N.ar 1 1NM -0.2611
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+ 23 C6 -26.0600 12.8160 -3.8850 C.ar 1 1NM 0.1021
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+ 24 NAB -25.6720 14.0660 -3.7360 N.pl3 1 1NM -0.3204
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+ 25 C5 -25.1240 11.7680 -3.9700 C.ar 1 1NM 0.0131
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+ 26 C4 -25.5900 10.4680 -4.1490 C.ar 1 1NM 0.1021
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+ 27 NAC -24.7310 9.4440 -4.2640 N.pl3 1 1NM -0.3204
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+ 28 H -37.5073 8.1860 0.5175 H 1 1NM 0.0642
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+ 29 H -36.1280 7.0525 0.3187 H 1 1NM 0.0642
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+ 30 H -34.8289 8.6213 -0.8390 H 1 1NM 0.0635
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+ 31 H -35.6677 10.0252 -0.0960 H 1 1NM 0.0635
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+ 32 H -34.2965 10.0282 -2.5323 H 1 1NM 0.0544
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+ 33 H -40.8568 10.4662 -3.0265 H 1 1NM 0.0576
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+ 34 H -39.8085 10.6988 -4.4665 H 1 1NM 0.0576
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+ 35 H -39.8390 11.9395 -3.1678 H 1 1NM 0.0576
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+ 36 H -38.4099 12.1091 -4.5032 H 1 1NM 0.0529
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+ 37 H -36.1488 12.8860 -5.1677 H 1 1NM 0.0547
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+ 38 H -31.4947 13.8139 -6.1116 H 1 1NM 0.0584
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+ 39 H -30.3018 12.6610 -2.7838 H 1 1NM 0.0546
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+ 40 H -29.7572 13.3337 -4.3578 H 1 1NM 0.0546
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+ 41 H -24.6686 14.2895 -3.6711 H 1 1NM 0.1796
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+ 42 H -26.3720 14.8198 -3.6844 H 1 1NM 0.1796
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+ 43 H -24.0613 11.9690 -3.8975 H 1 1NM 0.0494
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+ 44 H -23.7172 9.6119 -4.1943 H 1 1NM 0.1796
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+ 45 H -25.0853 8.4898 -4.4220 H 1 1NM 0.1796
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+ @<TRIPOS>BOND
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+ 1 1 2 1
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+ 2 2 3 1
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+ 3 3 4 1
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+ 4 4 5 1
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+ 5 5 6 ar
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+ 6 5 7 ar
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+ 7 6 12 ar
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+ 8 7 8 1
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+ 9 7 10 ar
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+ 10 8 9 1
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+ 11 10 11 ar
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+ 13 12 13 1
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 1NM 1
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+
4jlj_ligand.sdf ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ 4jlj_ligand
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+ -I-interpret-
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+
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+ M END
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+ $$$$
4jlj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4jlj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff