Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
GPCR_HUMAN_201601 (GPCR_HUMAN - Jan 2016)
Download :
Data.csv
|
3D Models
Tab legend :
Full name of ligand selected in the comparative docking column:
General color information :
Quality: [
Good
|
Correct
| Uncertain ]
Query
Structural Alignment (SA)
3D Modeling
Annotation
Ligands from PDB templates
Predicted Complexes
- pKd:[
‹nMol
|
‹μMol
|
‹mMol
]
Query Sequence
Filter:
Significants
SA found
Seq Ident.
3D Core
(QMean Score)
Classification code
Uniprot
Pfam
Prosite
Smart
Cath
ECNumber
Binding Site
Ligands Found
(Procognate)
Profile
Complexes by comparative docking
(ligands from PDB templates)
ALL
Y01 - [nb=81] --> CHOLESTEROL HEMISUCCINATE
GLU - [nb=49] --> GLUTAMIC ACID
CHAIN - [nb=31] --> Distinctin chain B
2CV - [nb=30] --> HEGA-10
SOG - [nb=24] --> .....AHYDRO-PYRAN-3,4,5-TRIOL)
Z99 - [nb=22] --> .....H-XANTHEN-9-YL)-D-ALANINE
52Q - [nb=22] --> .....ane-2,6-dicarboxylic acid
D10 - [nb=17] --> DECANE
OLC - [nb=16] --> .....PYL (9Z)-OCTADEC-9-ENOATE
C5A - [nb=15] --> .....ANE-1,3-DICARBOXYLIC ACID
C5B - [nb=15] --> .....ANE-1,3-DICARBOXYLIC ACID
52A - [nb=15] --> .....INE-2,4-DICARBOXYLIC ACID
40H - [nb=13] --> .....ne]-4,6-dicarboxylic acid
2CG - [nb=13] --> .....ANE-1,2-DICARBOXYLIC ACID
NAG - [nb=12] --> ..... (N-ACETYL-D-GLUCOSAMINE)
GGL - [nb=12] --> GAMMA-L-GLUTAMIC ACID
CLR - [nb=12] --> CHOLESTEROL
STE - [nb=10] --> STEARIC ACID
OLA - [nb=7] --> OLEIC ACID
0HK - [nb=6] --> .....cyclo[3.3.1.0~2,4~]nonane
OLB - [nb=6] --> .....PYL (9Z)-OCTADEC-9-ENOATE
HTO - [nb=6] --> HEPTANE-1,2,3-TRIOL
40F - [nb=5] --> .....ane-2,6-dicarboxylic acid
ML5 - [nb=5] --> .....-OXOBUTYL}PHOSPHONIC ACID
0NN - [nb=4] --> .....-YL)PROPYL]-D-PROLINAMIDE
MRV - [nb=4] --> .....YL]CYCLOHEXANECARBOXAMIDE
RAA - [nb=4] --> SUGAR (ALPHA-RHAMNOSE)
3C0 - [nb=4] --> N-methyl scopolamine
PGW - [nb=3] --> .....HYL (9Z)-OCTADEC-9-ENOATE
MES - [nb=3] --> .....LINO)-ETHANESULFONIC ACID
QNB - [nb=3] --> ..... HYDROXY(DIPHENYL)ACETATE
ITD - [nb=2] --> .....LOHEXYLIMIDOTHIOCARBAMATE
2ID - [nb=2] --> .....thyl dihydrogen phosphate
BNG - [nb=2] --> SUGAR (B-NONYLGLUCOSIDE)
RAM - [nb=2] --> SUGAR (ALPHA-L-RHAMNOSE)
4VO - [nb=2] --> .....naphtho[2,1-g]indol-10-ol
3N6 - [nb=2] --> .....]CARBONYL}-D-TYROSINAMIDE
MCG - [nb=2] --> .....YL-4-CARBOXYPHENYLGLYCINE
1Q5 - [nb=2] --> .....YLPHENOXY)PYRIDIN-4-AMINE
2BQ - [nb=1] --> 2-HYDROXYSACLOFEN
2BX - [nb=1] --> .....ORPHOLIN-2-YL]ACETIC ACID
1PE - [nb=1] --> PENTAETHYLENE GLYCOL
2BY - [nb=1] --> PHACLOFEN
2C0 - [nb=1] --> BACLOFEN
2BV - [nb=1] --> .....OXYPROPYL]PHOSPHINIC ACID
4E6 - [nb=1] --> .....6E)-HEXADECA-1,4,6-TRIENE
ABU - [nb=1] --> GAMMA-AMINO-BUTANOIC ACID
N7R - [nb=1] --> .....)PIPERIDINE-1-CARBOXAMIDE
PLM - [nb=1] --> PALMITIC ACID
1KS - [nb=1] --> .....TRIFLUOROMETHYL)BENZAMIDE
381 - [nb=1] --> .....XYLMETHYL)PHOSPHINIC ACID
EJ4 - [nb=1] --> .....B]CARBAZOLE-1,8A(9H)-DIOL
5EH - [nb=1] --> .....,N-DIMETHYLPROPAN-1-AMINE
2BW - [nb=1] --> .....OXYMETHYL)PHOSPHINIC ACID
Targets
for screening
Sort by entries
[Nb of SA]
[Best Ident]
[Best Score]
Main Code
[Name]
[Number]
[Number]
Distribution of CDocking pKd
[Number]
1
5HT1A_HUMAN
20
41%
0.285
PF00001
C4_S1
145 -
(0)
2
- / - /
2
0
2
5HT1B_HUMAN
22
76%
0.281
PF00001
C5_S1
174 -
(0)
3
- /
2
/
1
0
3
5HT1D_HUMAN
26
55%
0.281
PF00001
C4_S1
198 -
(0)
6
- / - /
4
0
4
5HT1E_HUMAN
23
44%
0.271
PF00001
C5_S1
124 -
(0)
5
- / - /
2
0
5
5HT1F_HUMAN
20
46%
0.342
PF00001
161 -
(0)
?
- / - / -
0
6
5HT2A_HUMAN
30
57%
0.356
PF00001
C6_S1
185 -
(0)
7
- / - /
6
0
7
5HT2B_HUMAN
21
77%
0.333
PF00001
127 -
(0)
1
- / - / -
0
8
5HT2C_HUMAN
36
47%
0.356
PF00001
C4_S1
220 -
(0)
8
- /
1
/
16
0
9
5HT4R_HUMAN
24
40%
0.325
PF00001
C4_S1
263 -
(0)
4
- / - /
4
0
10
5HT5A_HUMAN
20
56%
0.350
PF00001
84 -
(0)
?
- / - / -
0
11
5HT6R_HUMAN
25
35%
0.343
PF00001
C5_S1
167 -
(0)
2
- / - /
3
0
12
5HT7R_HUMAN
24
38%
0.314
PF00001
C5_S1
230 -
(0)
5
- / - /
2
0
13
AA1R_HUMAN
28
53%
0.383
PF00001
C5_S1
223 -
(0)
6
- / - /
7
0
14
AA2AR_HUMAN
31
99%
0.413
PF00001
C5_S1
193 -
(0)
8
- / - /
4
0
15
AA2BR_HUMAN
33
63%
0.403
PF00001
C2_S1
261 -
(0)
6
- / - /
3
0
16
AA3R_HUMAN
20
43%
0.351
PF00001
C2_S1
71 -
(0)
1
- / - /
1
0
17
ACKR1_HUMAN
9
37%
0.170
PF00001
14 -
(0)
?
- / - / -
0
18
ACKR2_HUMAN
20
39%
0.363
PF00001
48 -
(0)
?
- / - / -
0
19
ACKR3_HUMAN
19
42%
0.269
PF00001
62 -
(0)
?
- / - / -
0
20
ACKR4_HUMAN
20
36%
0.209
PF00001
72 -
(0)
1
- / - / -
0
21
ACM1_HUMAN
20
63%
0.264
PF00001
C3_S1
43 -
(0)
6
- /
7
/ -
3
22
ACM2_HUMAN
19
97%
0.222
PF00001
C9_S1
106 -
(0)
1
- / - /
1
0
23
ACM3_HUMAN
20
98%
0.237
PF00001
83 -
(0)
?
- / - / -
0
24
ACM4_HUMAN
20
84%
0.218
PF00001
C5_S1
55 -
(0)
5
- /
6
/ -
3
25
ACM5_HUMAN
20
78%
0.220
PF00001
C2_S1
47 -
(0)
1
- /
1
/ -
1
26
ACTHR_HUMAN
20
46%
0.345
PF00001
82 -
(0)
2
- / - / -
0
27
ADA1A_HUMAN
26
37%
0.330
PF00001
C5_S1
162 -
(0)
6
- / - /
2
0
28
ADA1B_HUMAN
27
36%
0.322
PF00001
C7_S1
224 -
(0)
7
- / - /
3
0
29
ADA1D_HUMAN
20
39%
0.245
PF00001
235 -
(0)
1
- / - / -
0
30
ADA2A_HUMAN
20
42%
0.320
PF00001
136 -
(0)
?
- / - / -
0
31
ADA2B_HUMAN
20
53%
0.368
PF00001
114 -
(0)
?
- / - / -
0
32
ADA2C_HUMAN
20
42%
0.239
PF00001
97 -
(0)
?
- / - / -
0
33
ADRB1_HUMAN
32
86%
0.414
PF00001
C3_S1
191 -
(0)
7
- /
6
/
16
1
34
ADRB2_HUMAN
37
90%
0.393
PF00001
C3_S1
220 -
(0)
7
- /
8
/
17
0
35
ADRB3_HUMAN
32
80%
0.322
PF00001
C3_S1
285 -
(0)
10
- / - /
21
0
36
AGRA1_HUMAN
11
28%
0.068
PF00001
14 -
(0)
?
- / - / -
0
37
AGRA3_HUMAN
16
46%
0.387
PF01462
21 -
(0)
?
- / - / -
0
38
AGRB2_HUMAN
8
55%
0.353
PF00090
9 -
(0)
1
- / - / -
0
39
AGRB3_HUMAN
9
64%
0.402
PF00090
13 -
(0)
?
- / - / -
0
40
AGRD1_HUMAN
11
32%
0.387
PF07952
4 -
(0)
?
- / - / -
0
41
AGRD2_HUMAN
8
29%
0.417
PF07952
12 -
(0)
?
- / - / -
0
42
AGRE1_HUMAN
6
44%
0.410
PF00084
6 -
(0)
?
- / - / -
0
43
AGRE2_HUMAN
18
86%
0.354
PF00084
1 -
(0)
?
- / - / -
0
44
AGRE3_HUMAN
7
51%
0.501
PF00089
0 -
(0)
?
- / - / -
0
45
AGRE4_HUMAN
11
26%
0.122
PF00001
12 -
(0)
?
- / - / -
0
46
AGRF1_HUMAN
8
37%
0.349
PF00001
11 -
(0)
?
- / - / -
0
47
AGRF2_HUMAN
12
30%
0.287
PF00001
13 -
(0)
?
- / - / -
0
48
AGRF3_HUMAN
5
27%
0.380
PF07654
11 -
(0)
?
- / - / -
0
49
AGRF4_HUMAN
5
47%
0.142
PF00001
8 -
(0)
?
- / - / -
0
50
AGRF5_HUMAN
16
34%
0.252
PF07686
20 -
(0)
?
- / - / -
0
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