Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
HDAC_LEIIN (2017 - Leishmania infantum - Histone DeACetylases)
Download :
Data.csv
|
3D Common Core
|
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
B3N - [nb=35] --> .....NO)-7-OXOHEPTYL]BENZAMIDE
TSN - [nb=29] --> TRICHOSTATIN A
CHAIN - [nb=24] --> tetrapeptide substrate
SHH - [nb=13] --> ..... HYDROXYAMIDE PHENYLAMIDE
NU7 - [nb=9] --> .....-OXADIAZOL-3-YL]BENZAMIDE
TFG - [nb=8] --> .....PHEN-2-YL}ETHANE-1,1-DIOL
V5X - [nb=4] --> .....-3-YL)ETHYL]OCTANEDIAMIDE
L8G - [nb=4] --> .....18-TETRAENE-6,9,13-TRIONE
MCM - [nb=4] --> .....NO-4-METHYL-CHROMEN-2-ONE
L7G - [nb=4] --> .....18-TETRAENE-6,9,13-TRIONE
L6G - [nb=4] --> .....(19)-TRIENE-6,9,13-TRIONE
HA3 - [nb=4] --> .....L]THIOPHENE-2-CARBOXAMIDE
5YA - [nb=3] --> .....l-~{N}-oxidanyl-benzamide
NU9 - [nb=3] --> .....-OXADIAZOL-3-YL]BENZAMIDE
NHB - [nb=3] --> .....]SULFONYL}AMINO)BENZAMIDE
9F4 - [nb=3] --> .....YCLOPROPANE-1-CARBOXAMIDE
20Y - [nb=2] --> .....HEN-2-YL)PHENYL]BENZAMIDE
N4R - [nb=2] --> NEXTURASTAT A
IMD - [nb=2] --> IMIDAZOLE
9RB - [nb=2] --> .....nyl]phenyl}prop-2-enamide
6DK - [nb=2] --> .....L)-~{N}-PHENYL-NONANAMIDE
IWX - [nb=2] --> .....-3-yl)oxane-4-carboxamide
AGE - [nb=2] --> .....YRROL-2-YL]PROP-2-ENAMIDE
OTF - [nb=2] --> .....YCLOPROPANE-1-CARBOXAMIDE
I0P - [nb=1] --> .....1,4,5,6 TETRAKISPHOSPHATE
5OK - [nb=1] --> Oxamflatin
FKS - [nb=1] --> .....trifluoroheptane-2,2-diol
5OJ - [nb=1] --> .....]-~{N}-oxidanyl-benzamide
FMT - [nb=1] --> FORMIC ACID
XCH - [nb=1] --> Droxinostat
5OG - [nb=1] --> Belinostat
E1Z - [nb=1] --> S-TRICHOSTATIN A
7H1 - [nb=1] --> .....{N}'-PHENYL-OCTANEDIAMIDE
Targets
for screening
Sort by entries
[Nb of SA]
[Best Ident]
[Best Score]
Main Code
[Name]
[Number]
[Number]
Distribution of CDocking pKd
[Number]
1
LinJ08_V3_1000
39
37%
0.46
PF00850
C3_S1
47 -
(0)
20
- /
5
/
24
0
2
LinJ08_V3_1300
18
38%
0.50
PF00850
C2_S1
15 -
(0)
2
- / - /
3
0
3
LinJ21_V3_0740
101
46%
0.54
PF00850
C2_S1
215 -
(0)
17
- /
12
/
63
8
4
LinJ24_V3_1410
96
40%
0.53
PF00850
C2_S1
202 -
(0)
20
- /
7
/
65
4
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