Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
BDB (Jul 2014)

Download : Data.csv | 3D Models


Tab legend :
    Full name of ligand selected in the comparative docking column:

    General color information : Quality: [ Good | Correct | Uncertain ]
QueryStructural Alignment (SA)3D Modeling AnnotationLigands from PDB templatesPredicted Complexes - pKd:[ ‹nMol | ‹μMol | ‹mMol ]




 Query Sequence
Filter: 		Significants
SA found		 Seq Ident. 3D Core
(QMean Score)		 Classification code

 Binding Site Ligands Found
(Procognate)		 Profile Complexes by comparative docking
(ligands from PDB templates)

 Targets
for screening		 Screening
(Multi Mol2 user file : ALL)
Sort by entries

 [Nb of SA]
 [Best Ident]
 [Best Score]
 Main Code
 [Name]
 [Number]
 [Number]
 Distribution of CDocking pKd
 [Number] Nb
R (BestAtome)
100PF00069_CDK3_HUMAN61 77% 0.561 PF00069 C1_S187 - (7)20 1 / 21 / 35 33 11 -0.32
101PF00089_THRB_BOVIN45 100% 0.371 PF00089 C4_S187 - (0)20 14 / 40 / 13 13--
102PF00135_ACES_TORMA45 97% 0.716 PF00135 C2_S187 - (1)20 8 / 11 / 13 16--
103PF00069_MP2K1_RABIT37 99% 0.467 PF00069 C1_S187 - (34)20 5 / 40 / 17 10--
104PF00069_AURKB_HUMAN63 99% 0.409 PF00069 C1_S187 - (13)20 7 / 40 / 17 39 23 0.39
105PF02375_KDM4A_HUMAN49 100% 0.202 PF02375 C5_S186 - (0)20 7 / 8 / 51 14--
106PF00105_GCR_MOUSE37 99% 0.208 PF00105 C4_S186 - (0)20 11 / 27 / 12 15--
107PF02375_KDM4C_HUMAN49 100% 0.190 PF02375 C7_S186 - (0)20 7 / 8 / 49 14--
108PF00105_GCR_HUMAN37 99% 0.197 PF00105 C3_S186 - (0)20 11 / 27 / 12 16--
109PF00105_GCR_RAT37 95% 0.197 PF00105 C2_S186 - (0)20 11 / 28 / 14 15--
110PF00069_MP2K1_HUMAN37 100% 0.469 PF00069 C1_S186 - (33)20 5 / 40 / 17 10 22 0.30
111PF00343_PYGB_HUMAN44 85% 0.793 PF00343 C11_S185 - (27)20 - / 14 / 65 27--
112PF00069_MP2K1_MOUSE37 99% 0.470 PF00069 C1_S185 - (33)20 5 / 39 / 17 10--
113PF00069_MK01_MOUSE49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
114PF00069_PIM3_HUMAN42 75% 0.426 PF00069 C1_S185 - (14)20 - / 13 / 36 29 36 -0.71
115PF00069_CSK21_RAT49 100% 0.665 PF00069 C1_S185 - (14)20 3 / 22 / 20 22 25 0.03
116PF00069_MK01_RAT49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
117PF00069_AURKC_HUMAN65 84% 0.501 PF00069 C1_S184 - (12)20 5 / 45 / 16 44 49 0.41
118PF00018_ABL1_MOUSE69 100% 0.320 PF00018 C3_S184 - (11)20 48 / 22 / 7 26--
119PF00018_ABL1_HUMAN69 100% 0.318 PF00018 C3_S184 - (11)20 48 / 22 / 7 26 258 0.52
120PF00089_THRB_HUMAN45 100% 0.378 PF00089 C5_S184 - (0)20 15 / 40 / 12 17--
121PF00069_CSK21_HUMAN49 100% 0.667 PF00069 C1_S184 - (14)20 3 / 22 / 19 22 84 0.34
122PF00439_BRD3_HUMAN56 100% 0.119 PF00439 C7_S183 - (0)20 - / 19 / 26 23--
123PF00017_ABL_MLVAB69 100% 0.437 PF00018 C2_S183 - (10)20 48 / 22 / 7 26--
124PF00105_PPARG_CANFA61 100% 0.444 PF00105 C6_S183 - (0)20 5 / 27 / 33 33--
125PF00273_ALBU_BOVIN41 99% 0.555 PF00273 C8_S183 - (0)20 - / 7 / 32 15--
126PF00069_MK03_HUMAN46 88% 0.693 PF00069 C1_S182 - (15)20 2 / 23 / 25 28 5 -0.04
127PF00105_PPARG_HUMAN61 100% 0.444 PF00105 C3_S182 - (0)20 5 / 27 / 33 33--
128PF00105_PPARG_RAT61 99% 0.441 PF00105 C6_S182 - (0)20 5 / 27 / 33 33--
129PF00105_PPARG_MOUSE61 98% 0.442 PF00105 C5_S182 - (0)20 5 / 27 / 33 33--
130PF00018_ABL2_HUMAN69 100% 0.370 PF00018 C3_S181 - (9)20 40 / 28 / 7 24 40 0.28
131PF00089_THRB_MOUSE44 99% 0.373 PF00089 C4_S181 - (0)20 16 / 42 / 11 17--
132PF00069_MK01_HUMAN48 100% 0.782 PF00069 C1_S181 - (14)20 3 / 23 / 23 29 318 0.51
133PF00026_RENI_MACMU48 99% 0.444 PF00026 C6_S180 - (0)20 19 / 28 / 8 28--
134PF00069_PIM3_RAT40 75% 0.436 PF00069 C1_S180 - (9)20 - / 23 / 27 33--
135PF00071_RASN_HUMAN52 100% 0.620 PF00071 C1_S180 - (0)20 14 / 43 / 12 11--
136PF00067_CP343_HUMAN14 76% 0.546 PF00067 C2_S179 - (8)16 14 / 2 / 13 10--
137PF00233_PDE4B_RAT54 99% 0.352 PF00233 C7_S179 - (9)20 6 / 22 / 20 24--
138PF00244_1433S_HUMAN55 100% 0.570 PF00244 C11_S179 - (0)20 7 / 28 / 23 7--
139PF00233_PDE4B_HUMAN54 100% 0.460 PF00233 C9_S179 - (9)20 6 / 22 / 20 24--
140PF00067_CP3A6_RABIT14 76% 0.558 PF00067 C2_S179 - (10)15 14 / 9 / 6 8--
141PF00641_MDM2_HUMAN64 100% 0.127 PF00641 C4_S179 - (0)20 10 / 48 / 4 17--
142PF02180_B2CL1_HUMAN42 100% 0.460 PF02180 C1_S179 - (0)20 23 / 11 / 12 15--
143PF00105_ESR1_RAT55 96% 0.303 PF00105 C5_S178 - (0)20 8 / 37 / 10 24--
144PF00069_CHK1_HUMAN59 100% 0.296 PF00069 C1_S178 - (4)20 3 / 36 / 20 56 14 0.23
145PF00067_CP2B6_HUMAN18 98% 0.621 PF00067 C7_S178 - (3)12 18 / 1 / 16 9 1 -
146PF00105_ESR1_HUMAN55 100% 0.269 PF00105 C6_S178 - (0)20 8 / 39 / 8 26--
147PF00144_AMPC_CITFR55 97% 0.704 PF00144 C2_S178 - (1)20 - / - / 43 23--
148PF00067_CP3A1_RAT16 74% 0.522 PF00067 C4_S178 - (8)19 14 / 9 / 11 10--
149PF00105_ESR1_MOUSE55 97% 0.276 PF00105 C5_S178 - (0)20 8 / 37 / 10 25--
150PF00026_RENI_HUMAN48 100% 0.440 PF00026 C5_S177 - (0)20 19 / 28 / 8 28 29 -0.38

<< Page / 21 >> - Show