Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
HDAC_ME49_270219 (2019 - Toxoplasma gondii ME49 - focus screening on parasitic HDACs)
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 TSN - [nb=66] --> TRICHOSTATIN A CHAIN - [nb=26] --> tetrapeptide substrate B3N - [nb=24] --> .....NO)-7-OXOHEPTYL]BENZAMIDE SHH - [nb=23] --> ..... HYDROXYAMIDE PHENYLAMIDE AH7 - [nb=22] --> .....ypyrimidine-5-carboxamide TFG - [nb=22] --> .....PHEN-2-YL}ETHANE-1,1-DIOL NHB - [nb=17] --> .....]SULFONYL}AMINO)BENZAMIDE N4R - [nb=13] --> NEXTURASTAT A HA3 - [nb=13] --> .....L]THIOPHENE-2-CARBOXAMIDE 7H1 - [nb=5] --> .....{N}'-phenyl-octanediamide 20Y - [nb=2] --> .....HEN-2-YL)PHENYL]BENZAMIDE EDO - [nb=2] --> 1,2-ETHANEDIOL 6EZ - [nb=2] --> ......2.1]octane-3-carboxamide FKS - [nb=1] --> .....trifluoroheptane-2,2-diol	Targets for screening	Screening (Multi Mol2 user file : ALL) Select:363 D16
	Sort by entries	[Nb of SA]	[Best Ident]	[Best Score]	Main Code	[Name]	[Number]	[Number]	Distribution of CDocking pKd	[Number]	Nb	R (BestAtome)
1	A0A125YPH4_TOXGM_	20	64%	0.45	PF00850	87.4	0 - (0)	?	- / 2 / 63	38	2	-
2	S8EP32_TOXGM_	20	53%	0.33	PF00850	84.8	0 - (0)	?	- / 2 / 82	45	2	-
3	S8F6L4_TOXGM_	20	40%	0.06	PF00850	69.3	0 - (0)	?	- / 1 / 24	7	2	-
4	S8GBW3_TOXGM_	19	26%	0.07	PF00850	-	0 - (0)	?	- / - / 2	0	-	-
5	S8GEI3_TOXGM_	20	39%	0.08	PF00850	78.8	0 - (0)	?	- / - / 62	50	2	-

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