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)
100PF00351_PH4H_HUMAN14 100% 0.610 PF00351 C4_S120 - (16)12 - / - / 17 7--
101PF00059_CLC4K_HUMAN55 100% 0.236 PF00059 C2_S160 - (0)14 - / - / 44 7--
102PF00105_NR1H4_HUMAN35 100% 0.338 PF00105 C4_S158 - (0)20 30 / 3 / - 17--
103PF00303_DRTS_TRYCR15 100% 0.540 PF00303 C6_S127 - (15)11 - / 3 / 16 7--
104PF00071_CDC42_HUMAN60 100% 0.833 PF00071 C1_S175 - (70)13 17 / 39 / 2 6--
105PF00090_ATS1_HUMAN12 100% 0.153 PF01421 C2_S129 - (0)11 - / 12 / 3 9--
106PF00107_ADH1B_HUMAN53 100% 0.772 PF00107 C1_S1114 - (70)20 33 / 3 / 30 12--
107PF00069_CDK2_HUMAN63 100% 0.809 PF00069 C1_S197 - (7)20 1 / 21 / 37 37 165 0.16
108PF00433_KPCL_HUMAN23 100% 0.290 PF00433 C1_S151 - (12)20 - / 25 / 12 16--
109PF00069_MARK2_HUMAN14 100% 0.213 PF00069 C1_S130 - (7)12 3 / 9 / 2 9 11 0.12
110PF00105_PPARA_HUMAN30 100% 0.496 PF00105 C5_S166 - (0)20 12 / 7 / 12 14--
111PF00536_EPHB4_HUMAN33 100% 0.179 PF00536 C1_S140 - (13)20 1 / 19 / 13 17--
112PF03119_DNLJ_MYCTU18 100% 0.374 PF03119 C1_S125 - (11)16 - / 7 / 14 11--
113PF00098_POL_HV1H258 100% 0.313 PF00098 C6_S166 - (0)20 28 / 28 / 3 38--
114PF01471_MMP14_HUMAN14 100% 0.375 PF01471 C1_S125 - (0)12 4 / 7 / 7 6--
115PF00089_THRB_BOVIN45 100% 0.371 PF00089 C4_S187 - (0)20 14 / 40 / 13 13--
116PF02868_ELAS_PSEAE16 100% 0.451 PF02868 C1_S124 - (0)14 - / 8 / 11 10--
117PF00105_ESR2_HUMAN61 100% 0.274 PF00105 C4_S199 - (0)20 4 / 47 / 12 29--
118PF00089_CELA1_PIG53 100% 0.761 PF00089 C2_S1104 - (0)20 3 / - / 41 12 13 0.88
119PF00850_HDAC7_HUMAN19 100% 0.220 PF00850 C4_S124 - (0)14 - / 6 / 12 8--
120PF00105_THB_RAT15 100% 0.322 PF00105 C2_S140 - (0)9 5 / 11 / - 6--
121PF00089_FA10_BOVIN50 100% 0.313 PF00089 C4_S156 - (0)20 2 / 42 / 4 37 129 0.05
122PF01467_COAD_ECOSE22 100% 0.777 PF01467 C1_S142 - (36)14 2 / 8 / 13 7--
123PF01180_PYRD_HUMAN29 100% 0.506 PF01180 C4_S1113 - (67)6 30 / 24 / 33 23--
124PF00069_MP2K4_HUMAN19 100% 0.365 PF00069 C1_S153 - (25)20 - / 20 / 14 18 18 0.16
125PF03119_DNLJ_STAAU17 100% 0.452 PF03119 C1_S124 - (9)16 - / 11 / 8 11--
126PF08123_DOT1L_HUMAN12 100% 0.227 PF08123 C2_S113 - (0)12 6 / 5 / 2 10--
127PF00069_KC1E_HUMAN35 100% 0.536 PF00069 C1_S150 - (4)20 - / 30 / 6 16 42 0.09
128PF00069_CDC2H_PLAF719 100% 0.584 PF00069 C1_S134 - (6)18 1 / 3 / 17 10 3 -0.87
129PF00693_KITH_HHV1122 100% 0.491 PF00693 C4_S147 - (41)18 1 / 4 / 21 10--
130PF00061_FABP4_HUMAN28 100% 0.684 PF00061 C4_S140 - (0)20 1 / 9 / 18 22 32 0.64
131PF00343_PYGM_RABIT47 100% 0.814 PF00343 C11_S190 - (27)20 - / 13 / 70 30--
132PF00194_CAH13_HUMAN22 100% 0.551 PF00194 C2_S138 - (4)18 - / - / 15 9--
133PF00613_PK3CA_BOVIN6 100% 0.416 PF00613 C4_S112 - (1)9 - / 4 / 4 8--
134PF01433_LKHA4_HUMAN43 100% 0.786 PF01433 C5_S176 - (0)20 1 / 27 / 20 20--
135PF12721_RIPK1_HUMAN11 100% 0.222 PF00018 C1_S114 - (0)11 2 / 7 / 2 7--
136PF00069_MK14_MOUSE30 100% 0.745 PF00069 C1_S142 - (5)20 6 / 14 / 9 19 19 -0.02
137PF00908_RMLC_MYCTU15 100% 0.899 PF00908 C2_S145 - (0)13 - / - / 17 7--
138PF00619_BIRC3_HUMAN30 100% 0.259 PF00619 C3_S142 - (0)20 - / 26 / 5 10--
139PF00069_MK10_HUMAN37 100% 0.384 PF00069 C2_S150 - (7)20 9 / 16 / 10 26 137 0.35
140PF00850_HDAC8_HUMAN35 100% 0.615 PF00850 C4_S170 - (0)12 - / 5 / 26 8--
141PF00850_HDAC1_HUMAN15 100% 0.452 PF00850 C1_S128 - (0)16 - / 7 / 9 8--
142PF00303_TYSY_ECO5760 100% 0.860 PF00303 C7_S1113 - (63)20 - / 9 / 50 11--
143PF01126_HMOX1_RAT62 100% 0.651 PF01126 C6_S1111 - (42)18 49 / 14 / 18 12--
144PF00433_PKN1_HUMAN22 100% 0.212 PF00433 C1_S151 - (10)20 1 / 25 / 10 17--
145PF00017_KSYK_HUMAN35 100% 0.447 PF07714 C2_S148 - (10)20 6 / 23 / 8 27 55 0.19
146PF01471_MMP12_HUMAN57 100% 0.543 PF01471 C3_S1123 - (0)20 7 / 27 / 29 36--
147PF00962_ADA_HUMAN27 100% 0.770 PF00962 C6_S146 - (16)20 2 / 9 / 13 18--
148PF00186_DYR_ECOL664 100% 0.813 PF00186 C5_S1115 - (88)20 28 / 52 / 10 18--
149PF03167_UNG_HUMAN18 100% 0.625 PF03167 C1_S130 - (0)11 4 / 7 / 11 6--
150PF00069_MRCKB_HUMAN16 100% 0.128 PF08912 C1_S120 - (4)15 - / 3 / 15 10 9 -0.19

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