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)
50PF00186_DYR_ECOL664 100% 0.813 PF00186 C5_S1115 - (88)20 28 / 52 / 10 18--
51PF02542_ISPF_ECOLC41 100% 0.812 PF02542 C12_S147 - (45)17 - / - / 24 9--
52PF00343_PYGM_HUMAN28 97% 0.809 PF00343 C4_S152 - (10)20 - / 11 / 37 19--
53PF00069_CDK2_HUMAN63 100% 0.809 PF00069 C1_S197 - (7)20 1 / 21 / 37 37 165 0.16
54PF00557_MAP1_ECOL645 100% 0.803 PF00557 C1_S150 - (0)20 - / 2 / 41 26--
55PF00186_DYR_PNECA47 100% 0.803 PF00186 C4_S1116 - (59)20 44 / 27 / 20 39--
56PF01048_MTNN_SHIB336 100% 0.801 PF01048 C2_S168 - (35)20 - / 19 / 15 10--
57PF01048_MTNN_ECOL636 100% 0.801 PF01048 C2_S168 - (35)20 - / 19 / 15 10--
58PF00069_KAPCB_HUMAN66 92% 0.801 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 12 0.39
59PF00144_BLAT_ECOLX21 100% 0.799 PF00144 C1_S134 - (4)20 - / - / 17 11--
60PF01048_PNPH_BOVIN39 100% 0.798 PF01048 C6_S154 - (30)20 - / 7 / 34 19--
61PF00685_ST1E1_HUMAN26 100% 0.797 PF00685 C3_S175 - (55)11 26 / 4 / 11 7--
62PF00704_CHIA_SERMA16 100% 0.796 PF00704 C1_S154 - (20)19 3 / 4 / 12 6--
63PF00067_CP51_MYCTU13 100% 0.796 PF00067 C1_S163 - (5)7 9 / 2 / 8 8--
64PF00067_CP2B1_RAT18 78% 0.796 PF00067 C6_S175 - (3)11 19 / - / 15 9 1 -
65PF00491_ARGI1_HUMAN50 100% 0.795 PF00491 C10_S150 - (22)20 - / - / 26 10--
66PF00186_DYR_CHICK65 100% 0.795 PF00186 C5_S1135 - (78)20 52 / 42 / 22 35--
67PF00069_KAPCB_RAT66 93% 0.794 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 3 1.00
68PF00194_CAH3_HUMAN22 98% 0.793 PF00194 C1_S136 - (3)20 - / - / 19 13--
69PF00343_PYGB_HUMAN44 85% 0.793 PF00343 C11_S185 - (27)20 - / 14 / 65 27--
70PF01373_AMYB_HORVU18 99% 0.792 PF01373 C1_S145 - (30)13 - / 2 / 20 6--
71PF00186_DYR_CANAX39 99% 0.788 PF00186 C3_S1110 - (52)15 37 / 24 / 17 22--
72PF00215_PYRF_YEAST22 100% 0.787 PF00215 C2_S152 - (46)20 - / 5 / 22 11--
73PF01433_LKHA4_HUMAN43 100% 0.786 PF01433 C5_S176 - (0)20 1 / 27 / 20 20--
74PF02244_CBPB1_PIG59 100% 0.786 PF02244 C2_S162 - (0)20 23 / 17 / 16 23--
75PF00069_MK01_HUMAN48 100% 0.782 PF00069 C1_S181 - (14)20 3 / 23 / 23 29 318 0.51
76PF01327_DEF_STAAU14 100% 0.778 PF01327 C2_S129 - (3)12 - / 4 / 8 6--
77PF00069_MK01_MOUSE49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
78PF00069_MK01_RAT49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
79PF01327_DEF_STAAM14 100% 0.778 PF01327 C2_S129 - (3)12 - / 4 / 8 6--
80PF00962_ADA_BOVIN27 95% 0.777 PF00962 C5_S148 - (16)20 2 / 9 / 13 18--
81PF00069_MK14_HUMAN51 100% 0.777 PF00069 C1_S169 - (5)20 13 / 25 / 16 41 271 0.12
82PF01467_COAD_ECOSE22 100% 0.777 PF01467 C1_S142 - (36)14 2 / 8 / 13 7--
83PF00254_FKB1A_BOVIN49 100% 0.776 PF00254 C3_S157 - (0)20 3 / 32 / 5 15--
84PF01433_LKHA4_CAVPO43 93% 0.776 PF01433 C6_S176 - (0)20 1 / 28 / 19 22--
85PF00089_CEL2A_PIG15 100% 0.776 PF00089 C1_S123 - (0)10 - / - / 8 6 1 -
86PF00107_ADH1B_HUMAN53 100% 0.772 PF00107 C1_S1114 - (70)20 33 / 3 / 30 12--
87PF00303_TYSY_RAT34 100% 0.771 PF00303 C6_S167 - (33)14 - / 12 / 34 6--
88PF00962_ADA_HUMAN27 100% 0.770 PF00962 C6_S146 - (16)20 2 / 9 / 13 18--
89PF01327_DEF_ECO2750 100% 0.770 PF01327 C5_S164 - (10)20 - / 15 / 28 9--
90PF03331_LPXC_AQUAE29 99% 0.768 PF03331 C1_S149 - (0)20 1 / 6 / 27 16--
91PF00491_ARGI1_BOVIN50 91% 0.767 PF00491 C12_S150 - (22)20 - / - / 26 12--
92PF00089_KLK6_HUMAN13 100% 0.767 PF00089 C1_S119 - (0)11 - / 2 / 10 6--
93PF00069_KAPCA_RAT66 99% 0.766 PF00069 C1_S1139 - (24)20 18 / 54 / 39 36--
94PF00254_FKB1B_HUMAN47 100% 0.765 PF00254 C2_S154 - (0)20 1 / 35 / 5 16--
95PF00343_PYGL_MOUSE21 95% 0.764 PF00343 C18_S141 - (9)19 - / 9 / 26 14--
96PF00069_CSK2A_MAIZE60 100% 0.764 PF00069 C1_S1109 - (13)20 1 / 29 / 28 33 20 0.82
97PF02055_GLCM_BOVIN17 90% 0.763 PF02055 C5_S130 - (7)18 - / - / 11 7--
98PF00026_PLM2_PLAFA25 100% 0.763 PF00026 C6_S140 - (0)14 15 / 5 / 5 9 34 0.30
99PF10391_DPOLB_HUMAN60 100% 0.762 PF10391 C1_S1181 - (160)12 - / 2 / 66 12--
100PF00343_PYGL_RAT21 94% 0.762 PF00343 C13_S139 - (8)19 - / 9 / 26 14--

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