Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
HDAC_TOXGM (2017 - Toxoplasma - 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 TSN - [nb=38] --> TRICHOSTATIN A SHH - [nb=25] --> ..... HYDROXYAMIDE PHENYLAMIDE B3N - [nb=24] --> .....NO)-7-OXOHEPTYL]BENZAMIDE CHAIN - [nb=19] --> tetrapeptide substrate TFG - [nb=9] --> .....PHEN-2-YL}ETHANE-1,1-DIOL NU7 - [nb=6] --> .....-OXADIAZOL-3-YL]BENZAMIDE FKS - [nb=6] --> .....trifluoroheptane-2,2-diol 9F4 - [nb=6] --> .....YCLOPROPANE-1-CARBOXAMIDE OTF - [nb=6] --> .....YCLOPROPANE-1-CARBOXAMIDE 20Y - [nb=6] --> .....HEN-2-YL)PHENYL]BENZAMIDE E1Z - [nb=5] --> S-TRICHOSTATIN A HA3 - [nb=5] --> .....L]THIOPHENE-2-CARBOXAMIDE 5OG - [nb=4] --> Belinostat L8G - [nb=4] --> .....18-TETRAENE-6,9,13-TRIONE LBH - [nb=4] --> Panobinostat 5OJ - [nb=4] --> .....]-~{N}-oxidanyl-benzamide IWX - [nb=3] --> .....-3-yl)oxane-4-carboxamide AGE - [nb=3] --> .....YRROL-2-YL]PROP-2-ENAMIDE V5X - [nb=3] --> .....-3-YL)ETHYL]OCTANEDIAMIDE L7G - [nb=3] --> .....18-TETRAENE-6,9,13-TRIONE XCH - [nb=3] --> Droxinostat CF3 - [nb=3] --> .....-8-OXO-N-PHENYLNONANAMIDE L6G - [nb=3] --> .....(19)-TRIENE-6,9,13-TRIONE EDO - [nb=3] --> 1,2-ETHANEDIOL LLX - [nb=3] --> .....NOBIPHENYL-3-YL)BENZAMIDE 3YP - [nb=3] --> .....NTYL-N-HYDROXYPROPANAMIDE FMT - [nb=2] --> FORMIC ACID 7XA - [nb=2] --> .....mino-N-hydroxyheptanamide S17 - [nb=2] --> .....TANOYL]-L-PHENYLALANINATE NHB - [nb=2] --> .....]SULFONYL}AMINO)BENZAMIDE GOL - [nb=2] --> GLYCEROL N4R - [nb=2] --> NEXTURASTAT A I0P - [nb=2] --> .....1,4,5,6 TETRAKISPHOSPHATE 5OK - [nb=2] --> Oxamflatin NU9 - [nb=2] --> .....-OXADIAZOL-3-YL]BENZAMIDE 6XA - [nb=2] --> .....amino-N-hydroxyhexanamide XS6 - [nb=2] --> .....mino]-N-hydroxyhexanamide 5YA - [nb=2] --> .....l-~{N}-oxidanyl-benzamide 6EZ - [nb=2] --> ......2.1]octane-3-carboxamide MCM - [nb=1] --> .....NO-4-METHYL-CHROMEN-2-ONE 0DI - [nb=1] --> .....PERAZIN-1-YL]PROPAN-1-ONE	Targets for screening
	Sort by entries	[Nb of SA]	[Best Ident]	[Best Score]	Main Code	[Name]	[Number]	[Number]	Distribution of CDocking pKd	[Number]
1	A0A125YPH4_TOXGM	102	65%	0.59	PF00850	C2_S1	176 - (0)	4	- / 19 / 60	25
2	S8EP32_TOXGM	108	56%	0.52	PF00850	C2_S1	179 - (0)	18	- / 3 / 69	3
3	S8F6L4_TOXGM	73	40%	0.44	PF00850	C4_S1	63 - (0)	20	- / 9 / 51	2
4	S8GBW3_TOXGM	14	27%	0.35	PF00850	C6_S1	5 - (0)	?	- / - / 6	0
5	S8GEI3_TOXGM	17	40%	0.45	PF00850	C3_S1	6 - (0)	1	- / 1 / 11	0

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