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]
50
NPY4R_HUMAN
20
33%
0.260
PF00001
58 -
(0)
?
- / - / -
0
51
DRD4_HUMAN
20
51%
0.232
PF00001
152 -
(0)
?
- / - / -
0
52
GABR1_HUMAN
20
100%
0.579
PF01094
C3_S1
32 -
(0)
8
- /
2
/
6
8
53
AA3R_HUMAN
20
43%
0.351
PF00001
C2_S1
71 -
(0)
1
- / - /
1
0
54
GPR25_HUMAN
20
34%
0.384
PF00001
55 -
(0)
?
- / - / -
0
55
ACM1_HUMAN
20
63%
0.264
PF00001
C3_S1
43 -
(0)
6
- /
7
/ -
3
56
CLTR1_HUMAN
20
35%
0.277
PF00001
54 -
(0)
?
- / - / -
0
57
NPFF2_HUMAN
20
36%
0.325
PF00001
70 -
(0)
?
- / - / -
0
58
HRH3_HUMAN
20
40%
0.257
PF00001
C1_S1
59 -
(0)
2
- / - /
2
0
59
CXCR6_HUMAN
20
47%
0.284
PF00001
73 -
(0)
?
- / - / -
0
60
GABR2_HUMAN
20
100%
0.488
PF07562
48 -
(0)
?
- / - / -
0
61
NPFF1_HUMAN
20
36%
0.321
PF00001
62 -
(0)
?
- / - / -
0
62
S1PR3_HUMAN
20
57%
0.338
PF00001
C1_S1
34 -
(0)
?
- /
1
/ -
0
63
PKR2_HUMAN
20
35%
0.250
PF00001
51 -
(0)
?
- / - / -
0
64
CXCR5_HUMAN
20
41%
0.285
PF00001
64 -
(0)
?
- / - / -
0
65
CXCR4_HUMAN
20
99%
0.277
PF00001
C5_S1
55 -
(0)
?
- / - /
2
0
66
CCR6_HUMAN
20
45%
0.235
PF00001
57 -
(0)
?
- / - / -
0
67
AGRL2_HUMAN
20
86%
0.526
PF02140
C1_S1
13 -
(0)
1
1
/ - /
3
0
68
LPAR6_HUMAN
20
36%
0.233
PF00001
66 -
(0)
1
- / - / -
0
69
TS1R2_HUMAN
20
28%
0.460
PF07562
33 -
(0)
?
- / - / -
0
70
GPR45_HUMAN
20
38%
0.285
PF00001
76 -
(0)
3
- / - / -
0
71
GPR52_HUMAN
20
37%
0.293
PF00001
110 -
(0)
?
- / - / -
0
72
NMUR2_HUMAN
20
35%
0.372
PF00001
68 -
(0)
?
- / - / -
0
73
OPRK_HUMAN
20
98%
0.361
PF00001
C2_S1
57 -
(0)
4
- /
3
/
5
2
74
CNR1_HUMAN
20
95%
0.245
PF00001
84 -
(0)
?
- / - / -
0
75
SSR4_HUMAN
20
47%
0.414
PF00001
C6_S1
223 -
(0)
5
- / - /
4
0
76
BKRB2_HUMAN
20
46%
0.328
PF00001
67 -
(0)
?
- / - / -
0
77
NPSR1_HUMAN
20
33%
0.150
PF00001
77 -
(0)
?
- / - / -
0
78
5HT5A_HUMAN
20
56%
0.350
PF00001
84 -
(0)
?
- / - / -
0
79
ACM5_HUMAN
20
78%
0.220
PF00001
C2_S1
47 -
(0)
1
- /
1
/ -
1
80
NPBW1_HUMAN
20
39%
0.400
PF00001
71 -
(0)
?
- / - / -
0
81
NPY6R_HUMAN
20
36%
0.284
PF10413
43 -
(0)
?
- / - / -
0
82
LPAR3_HUMAN
20
54%
0.311
PF00001
44 -
(0)
?
- / - / -
0
83
GPR63_HUMAN
20
38%
0.197
PF00001
C3_S1
74 -
(0)
5
- / - /
3
0
84
ADA2A_HUMAN
20
42%
0.320
PF00001
136 -
(0)
?
- / - / -
0
85
LPAR1_HUMAN
20
100%
0.290
PF00001
27 -
(0)
?
- / - / -
0
86
RXFP1_HUMAN
20
37%
0.281
PF13855
14 -
(0)
?
- / - / -
0
87
GPR1_HUMAN
20
41%
0.283
PF00001
C4_S1
58 -
(0)
2
- / - /
2
0
88
OGR1_HUMAN
20
36%
0.249
PF00001
50 -
(0)
?
- / - / -
0
89
PAR1_HUMAN
20
35%
0.203
PF00001
49 -
(0)
?
- / - / -
0
90
TAAR5_HUMAN
20
40%
0.314
PF00001
189 -
(0)
1
- / - / -
0
91
NK1R_HUMAN
20
100%
0.245
PF00001
52 -
(0)
?
- / - / -
0
92
CCR2_HUMAN
20
63%
0.311
PF00001
65 -
(0)
2
- / - / -
0
93
CCR9_HUMAN
20
40%
0.309
PF00001
C4_S1
72 -
(0)
4
- / - /
1
0
94
OX2R_HUMAN
20
100%
0.299
PF00001
93 -
(0)
?
- / - / -
0
95
BKRB1_HUMAN
20
34%
0.277
PF00001
71 -
(0)
?
- / - / -
0
96
GP101_HUMAN
20
36%
0.166
PF00001
41 -
(0)
?
- / - / -
0
97
GALR2_HUMAN
20
43%
0.320
PF00001
92 -
(0)
?
- / - / -
0
98
CCR8_HUMAN
20
36%
0.328
PF00001
54 -
(0)
1
- / - / -
0
99
NPBW2_HUMAN
20
42%
0.290
PF00001
78 -
(0)
?
- / - / -
0
100
CXCR1_HUMAN
20
100%
0.227
PF00001
69 -
(0)
2
- / - / -
0
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