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
CCR1_HUMAN
20
48%
0.353
PF00001
C2_S1
62 -
(0)
2
2
/ - / -
1
2
CCR5_HUMAN
20
85%
0.306
PF00001
C2_S1
54 -
(0)
2
2
/ - / -
1
3
AGRL3_HUMAN
23
100%
0.534
PF02140
C2_S1
13 -
(0)
1
1
/ - /
3
0
4
AGRL2_HUMAN
20
86%
0.526
PF02140
C1_S1
13 -
(0)
1
1
/ - /
3
0
5
SMO_HUMAN
16
100%
0.319
PF01392
C1_S1
13 -
(0)
2
1
/ - / -
0
6
ADRB2_HUMAN
37
90%
0.393
PF00001
C3_S1
220 -
(0)
7
- /
8
/
17
0
7
GRM2_HUMAN
32
99%
0.550
PF07562
C1_S1
47 -
(0)
20
- /
7
/
23
10
8
ACM1_HUMAN
20
63%
0.264
PF00001
C3_S1
43 -
(0)
6
- /
7
/ -
3
9
GRM3_HUMAN
35
99%
0.507
PF07562
C1_S1
37 -
(0)
17
- /
6
/
18
9
10
ADRB1_HUMAN
32
86%
0.414
PF00001
C3_S1
191 -
(0)
7
- /
6
/
16
1
11
ACM4_HUMAN
20
84%
0.218
PF00001
C5_S1
55 -
(0)
5
- /
6
/ -
3
12
GRM8_HUMAN
32
71%
0.523
PF07562
C2_S1
45 -
(0)
20
- /
4
/
21
10
13
GRM6_HUMAN
30
66%
0.493
PF07562
C1_S1
43 -
(0)
20
- /
4
/
20
10
14
GRM4_HUMAN
28
68%
0.539
PF07562
C1_S1
44 -
(0)
19
- /
4
/
18
10
15
GRM7_HUMAN
25
99%
0.569
PF07562
C1_S1
44 -
(0)
19
- /
3
/
19
10
16
GRM1_HUMAN
26
99%
0.555
PF07562
C1_S1
35 -
(0)
11
- /
3
/
10
7
17
GRM5_HUMAN
27
99%
0.555
PF07562
C1_S1
37 -
(0)
11
- /
3
/
10
7
18
OPRK_HUMAN
20
98%
0.361
PF00001
C2_S1
57 -
(0)
4
- /
3
/
5
2
19
OPRX_HUMAN
20
98%
0.393
PF00001
C3_S1
60 -
(0)
2
- /
3
/
1
1
20
CALCR_HUMAN
9
65%
0.408
PF02793
C4_S1
7 -
(0)
3
- /
3
/ -
2
21
OPRD_HUMAN
20
100%
0.402
PF00001
C2_S1
47 -
(0)
1
- /
3
/ -
1
22
GABR1_HUMAN
20
100%
0.579
PF01094
C3_S1
32 -
(0)
8
- /
2
/
6
8
23
P2RY1_HUMAN
20
97%
0.236
PF00001
C1_S1
52 -
(0)
2
- /
2
/
1
1
24
5HT1B_HUMAN
22
76%
0.281
PF00001
C5_S1
174 -
(0)
3
- /
2
/
1
0
25
5HT2C_HUMAN
36
47%
0.356
PF00001
C4_S1
220 -
(0)
8
- /
1
/
16
0
26
CRFR2_HUMAN
13
100%
0.442
PF02793
C4_S1
22 -
(0)
?
- /
1
/
9
0
27
CRFR1_HUMAN
12
100%
0.418
PF02793
C4_S1
10 -
(0)
?
- /
1
/
8
0
28
OPRM_HUMAN
20
97%
0.365
PF00001
C3_S1
50 -
(0)
3
- /
1
/
2
0
29
GLR_HUMAN
10
99%
0.321
PF00001
C3_S1
16 -
(0)
2
- /
1
/
1
0
30
GLP1R_HUMAN
8
100%
0.622
PF02793
C5_S1
16 -
(0)
?
- /
1
/ -
0
31
S1PR1_HUMAN
20
99%
0.284
PF00001
C2_S1
40 -
(0)
?
- /
1
/ -
0
32
S1PR3_HUMAN
20
57%
0.338
PF00001
C1_S1
34 -
(0)
?
- /
1
/ -
0
33
ACM5_HUMAN
20
78%
0.220
PF00001
C2_S1
47 -
(0)
1
- /
1
/ -
1
34
DRD5_HUMAN
34
40%
0.330
PF00001
C5_S1
196 -
(0)
10
- / - /
24
0
35
DRD1_HUMAN
33
41%
0.354
PF00001
C6_S1
214 -
(0)
10
- / - /
21
0
36
ADRB3_HUMAN
32
80%
0.322
PF00001
C3_S1
285 -
(0)
10
- / - /
21
0
37
CASR_HUMAN
24
35%
0.459
PF07562
C2_S1
37 -
(0)
15
- / - /
13
6
38
AA1R_HUMAN
28
53%
0.383
PF00001
C5_S1
223 -
(0)
6
- / - /
7
0
39
5HT2A_HUMAN
30
57%
0.356
PF00001
C6_S1
185 -
(0)
7
- / - /
6
0
40
FZD1_HUMAN
19
55%
0.444
PF01392
C4_S1
12 -
(0)
2
- / - /
5
0
41
5HT4R_HUMAN
24
40%
0.325
PF00001
C4_S1
263 -
(0)
4
- / - /
4
0
42
OPSG_HUMAN
21
43%
0.404
PF10413
C10_S1
23 -
(0)
5
- / - /
4
0
43
AA2AR_HUMAN
31
99%
0.413
PF00001
C5_S1
193 -
(0)
8
- / - /
4
0
44
SSR4_HUMAN
20
47%
0.414
PF00001
C6_S1
223 -
(0)
5
- / - /
4
0
45
5HT1D_HUMAN
26
55%
0.281
PF00001
C4_S1
198 -
(0)
6
- / - /
4
0
46
5HT6R_HUMAN
25
35%
0.343
PF00001
C5_S1
167 -
(0)
2
- / - /
3
0
47
ADA1B_HUMAN
27
36%
0.322
PF00001
C7_S1
224 -
(0)
7
- / - /
3
0
48
FZD2_HUMAN
18
57%
0.435
PF01392
C5_S1
14 -
(0)
2
- / - /
3
0
49
FZD5_HUMAN
21
83%
0.220
PF01392
C2_S1
13 -
(0)
3
- / - /
3
0
50
AA2BR_HUMAN
33
63%
0.403
PF00001
C2_S1
261 -
(0)
6
- / - /
3
0
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