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_AAPK2_RAT12 99% 0.371 PF00069 C1_S123 - (4)12 1 / 10 / - 7--
101PF00069_AUKBA_XENLA30 100% 0.385 PF00069 C1_S153 - (11)20 3 / 20 / 8 20--
102PF00069_AURKA_HUMAN54 100% 0.353 PF00069 C1_S175 - (10)20 5 / 42 / 6 37 168 -0.18
103PF00069_AURKA_MOUSE54 98% 0.334 PF00069 C1_S176 - (10)20 8 / 40 / 4 38--
104PF00069_AURKB_HUMAN63 99% 0.409 PF00069 C1_S187 - (13)20 7 / 40 / 17 39 23 0.39
105PF00069_AURKB_MOUSE36 91% 0.399 PF00069 C1_S159 - (11)20 4 / 24 / 9 25--
106PF00069_AURKC_HUMAN65 84% 0.501 PF00069 C1_S184 - (12)20 5 / 45 / 16 44 49 0.41
107PF00069_AVR2A_HUMAN19 100% 0.302 PF08515 C1_S133 - (0)17 1 / 15 / 4 12 7 0.36
108PF00069_AVR2B_HUMAN18 98% 0.274 PF08515 C1_S133 - (4)17 1 / 14 / 5 11 14 0.54
109PF00069_BMPR2_HUMAN12 43% 0.157 PF08515 C1_S137 - (2)19 2 / 11 / 7 14 15 0.21
110PF00069_CDC2H_PLAF719 100% 0.584 PF00069 C1_S134 - (6)18 1 / 3 / 17 10 3 -0.87
111PF00069_CDK16_HUMAN25 99% 0.303 PF00069 C1_S138 - (9)20 1 / 12 / 10 17 34 -0.21
112PF00069_CDK17_HUMAN22 81% 0.301 PF00069 C1_S132 - (9)20 1 / 10 / 10 14 18 -0.45
113PF00069_CDK18_HUMAN26 77% 0.283 PF00069 C1_S138 - (8)20 1 / 12 / 12 18 19 -0.46
114PF00069_CDK19_HUMAN23 91% 0.369 PF00069 C1_S154 - (8)20 3 / 7 / 14 14 16 0.23
115PF00069_CDK1_HUMAN23 66% 0.533 PF00069 C1_S141 - (7)20 1 / 4 / 20 13 80 -0.29
116PF00069_CDK1_MOUSE24 65% 0.521 PF00069 C1_S142 - (8)20 1 / 5 / 19 13--
117PF00069_CDK1_YEAST25 63% 0.493 PF00069 C1_S139 - (11)20 1 / 9 / 16 12--
118PF00069_CDK2_HUMAN63 100% 0.809 PF00069 C1_S197 - (7)20 1 / 21 / 37 37 165 0.16
119PF00069_CDK3_HUMAN61 77% 0.561 PF00069 C1_S187 - (7)20 1 / 21 / 35 33 11 -0.32
120PF00069_CDK4_HUMAN17 100% 0.499 PF00069 C1_S129 - (7)18 - / 7 / 9 12 89 -0.03
121PF00069_CDK5_HUMAN19 100% 0.520 PF00069 C1_S138 - (6)18 1 / 3 / 16 11 10 -0.57
122PF00069_CDK5_RAT20 99% 0.510 PF00069 C1_S140 - (8)19 1 / 3 / 17 12--
123PF00069_CDK7_HUMAN17 100% 0.424 PF00069 C1_S132 - (9)15 1 / 2 / 13 8 12 -0.06
124PF00069_CDK8_HUMAN22 100% 0.394 PF00069 C1_S152 - (7)20 2 / 6 / 14 13 11 -0.08
125PF00069_CDK9_HUMAN18 99% 0.440 PF00069 C1_S128 - (7)19 1 / 6 / 11 14 44 -0.14
126PF00069_CDKL1_HUMAN27 98% 0.436 PF00069 C1_S152 - (7)20 - / 12 / 15 16 3 -0.69
127PF00069_CDKL2_HUMAN23 99% 0.339 PF00069 C1_S149 - (8)20 1 / 11 / 14 13 9 -0.03
128PF00069_CDKL3_HUMAN20 99% 0.285 PF00069 C1_S139 - (9)20 - / 11 / 12 15 4 -0.08
129PF00069_CDKL5_HUMAN23 99% 0.138 PF00069 C1_S149 - (6)20 - / 10 / 16 16 6 0.64
130PF00069_CDPK1_PLAF718 93% 0.485 PF00069 C1_S124 - (6)16 - / 11 / 10 15 20 -0.02
131PF00069_CDPK4_PLAF728 77% 0.479 PF00069 C1_S141 - (9)20 1 / 17 / 12 18--
132PF00069_CHK1_HUMAN59 100% 0.296 PF00069 C1_S178 - (4)20 3 / 36 / 20 56 14 0.23
133PF00069_CHK2_HUMAN31 100% 0.547 PF00069 C1_S141 - (9)20 1 / 14 / 15 26 19 0.10
134PF00069_CLK1_HUMAN11 99% 0.345 PF00069 C1_S137 - (13)15 - / 8 / 8 9 23 -0.20
135PF00069_CLK1_MOUSE12 94% 0.341 PF00069 C1_S140 - (14)16 - / 8 / 8 9--
136PF00069_CLK3_HUMAN10 100% 0.335 PF00069 C1_S134 - (13)13 - / 8 / 5 7 10 -0.58
137PF00069_CLK3_MOUSE9 100% 0.258 PF00069 C1_S137 - (13)13 - / 8 / 5 6--
138PF00069_CLK4_HUMAN10 87% 0.342 PF00069 C1_S136 - (13)16 - / 8 / 8 9 23 -0.04
139PF00069_CLK4_MOUSE11 87% 0.348 PF00069 C1_S137 - (12)15 - / 8 / 8 9--
140PF00069_CSK21_HUMAN49 100% 0.667 PF00069 C1_S184 - (14)20 3 / 22 / 19 22 84 0.34
141PF00069_CSK21_RAT49 100% 0.665 PF00069 C1_S185 - (14)20 3 / 22 / 20 22 25 0.03
142PF00069_CSK22_HUMAN51 100% 0.682 PF00069 C1_S188 - (16)20 2 / 25 / 20 25 43 -0.15
143PF00069_CSK2A_MAIZE60 100% 0.764 PF00069 C1_S1109 - (13)20 1 / 29 / 28 33 20 0.82
144PF00069_CSK2A_SCHPO51 71% 0.519 PF00069 C1_S189 - (12)20 - / 20 / 26 29--
145PF00069_DAPK1_HUMAN37 100% 0.113 PF00069 C2_S141 - (25)20 1 / 8 / 26 14 9 0.05
146PF00069_DAPK2_HUMAN24 99% 0.432 PF00069 C1_S136 - (15)20 1 / 3 / 17 10 14 0.40
147PF00069_DAPK3_HUMAN39 99% 0.357 PF00069 C1_S147 - (27)20 1 / 9 / 27 11 20 0.31
148PF00069_DCLK1_HUMAN16 46% 0.181 PF00069 C1_S131 - (10)16 - / 2 / 15 10 8 0.43
149PF00069_DCLK2_HUMAN19 44% 0.181 PF00069 C1_S135 - (11)18 - / 2 / 17 12 2 1.00
150PF00069_DMPK_HUMAN18 100% 0.334 PF00069 C1_S142 - (7)19 - / 5 / 16 12 21 0.07

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