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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