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)
100PF00248_AK1C1_HUMAN52 100% 0.855 PF00248 C8_S1121 - (85)20 49 / 8 / 31 26--
101PF00232_GBA3_HUMAN24 100% 0.559 PF00232 C2_S158 - (32)20 - / 3 / 22 13--
102PF00089_CTRC_HUMAN14 100% 0.504 PF00089 C1_S123 - (0)10 - / - / 7 7 33 -0.01
103PF00144_BLAC_STAAU11 100% 0.827 PF00144 C1_S124 - (5)11 - / - / 11 9--
104PF00194_CAH7_HUMAN24 100% 0.527 PF00194 C1_S137 - (3)20 - / - / 19 14--
105PF07714_JAK3_HUMAN17 100% 0.134 PF00017 C1_S117 - (0)17 1 / 11 / 5 16--
106PF00018_BTK_HUMAN27 100% 0.393 PF00018 C2_S135 - (2)20 5 / 21 / 3 21 23 0.53
107PF01471_MMP3_HUMAN37 100% 0.513 PF01471 C3_S146 - (0)20 4 / 12 / 17 20--
108PF08515_TGFR1_MOUSE16 100% 0.351 PF08515 C1_S121 - (0)19 1 / 12 / 3 13--
109PF00112_CYSP_TRYCR15 100% 0.397 PF00112 C1_S131 - (0)15 - / 3 / 12 6--
110PF00850_HDAC1_PONAB15 100% 0.452 PF00850 C1_S128 - (0)16 - / 7 / 9 8--
111PF12680_SDIS_PSEPU26 100% 0.518 PF12680 C1_S126 - (4)12 - / 3 / 19 6--
112PF00248_AK1C3_HUMAN68 100% 0.815 PF00248 C8_S1153 - (106)16 66 / 18 / 29 27--
113PF00135_ACES_TORCA42 100% 0.717 PF00135 C1_S175 - (1)20 8 / 10 / 11 17--
114PF00071_CDC42_CHICK61 100% 0.509 PF00071 C3_S173 - (68)14 3 / 48 / 8 6 51 0.30
115PF00343_PYGM_RABIT47 100% 0.814 PF00343 C11_S190 - (27)20 - / 13 / 70 30--
116PF00186_DYR_MOUSE56 100% 0.694 PF00186 C3_S1129 - (72)20 52 / 34 / 17 33--
117PF08127_CATB_HUMAN26 100% 0.563 PF08127 C1_S142 - (0)20 - / 1 / 24 12--
118PF00850_HDAC1_HUMAN15 100% 0.452 PF00850 C1_S128 - (0)16 - / 7 / 9 8--
119PF01593_AOFA_HUMAN44 100% 0.471 PF01593 C1_S1113 - (75)10 44 / 3 / 31 13--
120PF00018_ABL2_HUMAN69 100% 0.370 PF00018 C3_S181 - (9)20 40 / 28 / 7 24 40 0.28
121PF07714_DDR1_HUMAN14 100% 0.203 PF07714 C2_S115 - (0)13 9 / 4 / 2 9--
122PF09281_DPO1_THEAQ31 100% 0.522 PF09281 C1_S1160 - (88)7 33 / 15 / 17 17--
123PF00105_NR1H3_HUMAN32 100% 0.455 PF00105 C6_S162 - (0)20 15 / 11 / 7 11--
124PF00069_PMYT1_HUMAN7 100% 0.313 PF00069 C1_S128 - (7)11 - / 5 / 4 8 2 1.00
125PF00102_PTPRG_HUMAN14 100% 0.219 PF00102 C2_S117 - (1)13 2 / 6 / 5 7--
126PF01712_DGUOK_HUMAN21 100% 0.388 PF01712 C4_S167 - (54)15 3 / 18 / 21 15--
127PF01467_NADD_BACAA20 100% 0.644 PF01467 C1_S144 - (23)17 10 / 2 / 8 6--
128PF00082_PRTK_ENGAL28 100% 0.591 PF00082 C2_S141 - (0)17 - / - / 20 8--
129PF00089_UROK_HUMAN48 100% 0.475 PF00089 C2_S162 - (0)20 - / 18 / 24 27--
130PF13288_DXR_ECOLI22 100% 0.824 PF13288 C1_S135 - (16)11 11 / 3 / 21 9--
131PF00069_NEK2_HUMAN19 100% 0.312 PF00069 C1_S144 - (0)20 1 / 15 / 4 16 23 0.38
132PF02825_PAR14_HUMAN21 100% 0.050 PF02825 C2_S127 - (1)14 - / 9 / 13 8--
133PF00433_KS6B1_HUMAN25 100% 0.354 PF00433 C1_S147 - (11)19 1 / 25 / 2 11--
134PF12549_TY3H_RAT12 100% 0.565 PF00351 C1_S117 - (13)12 - / - / 16 7--
135PF00303_TYSY_ECO5760 100% 0.860 PF00303 C7_S1113 - (63)20 - / 9 / 50 11--
136PF00012_HSP7C_HUMAN55 100% 0.604 PF00012 C2_S171 - (55)15 11 / 36 / 8 9 1 -
137PF00018_HCK_HUMAN59 100% 0.664 PF00018 C4_S171 - (4)20 25 / 29 / 5 18 49 0.21
138PF08515_BMR1B_HUMAN16 100% 0.310 PF08515 C1_S119 - (0)17 1 / 14 / 1 13--
139PF02274_DDAH1_HUMAN14 100% 0.609 PF02274 C1_S118 - (14)15 - / - / 12 6--
140PF00069_TTK_HUMAN7 100% 0.178 PF00069 C1_S135 - (10)10 1 / 4 / 7 7 15 -0.13
141PF00105_ESR1_HUMAN55 100% 0.269 PF00105 C6_S178 - (0)20 8 / 39 / 8 26--
142PF00156_HPRT_HUMAN25 100% 0.701 PF00156 C2_S149 - (31)20 - / 12 / 17 9--
143PF00613_PK3CA_HUMAN6 100% 0.413 PF00613 C2_S112 - (1)9 - / 4 / 4 8--
144PF00105_RXRA_MOUSE33 100% 0.450 PF00105 C6_S149 - (0)20 16 / 13 / 4 16--
145PF00069_MP2K1_HUMAN37 100% 0.469 PF00069 C1_S186 - (33)20 5 / 40 / 17 10 22 0.30
146PF00183_HS90A_MOUSE27 100% 0.407 PF00183 C1_S128 - (0)20 1 / 17 / 10 24--
147PF01471_MMP12_HUMAN57 100% 0.543 PF01471 C3_S1123 - (0)20 7 / 27 / 29 36--
148PF00061_LACB_BOVIN23 100% 0.482 PF00061 C4_S140 - (0)20 - / 3 / 19 15 2 1.00
149PF01048_PUNA_MYCTU30 100% 0.859 PF01048 C7_S144 - (27)20 - / 6 / 26 14--
150PF00433_KS6A5_HUMAN27 100% 0.212 PF00433 C1_S138 - (8)18 1 / 20 / 6 10--

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