Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
APH_2019 (2019 - Bacteria - Aminoglycoside Phosphotransferase)
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 ADP - [nb=125] --> ADENOSINE-5'-DIPHOSPHATE GNP - [nb=106] --> .....ONIC ACID-GUANYLATE ESTER EDO - [nb=47] --> 1,2-ETHANEDIOL GDP - [nb=43] --> GUANOSINE-5'-DIPHOSPHATE AMP - [nb=37] --> ADENOSINE MONOPHOSPHATE KAN - [nb=31] --> KANAMYCIN A ANP - [nb=30] --> .....ONIC ACID-ADENYLATE ESTER PLP - [nb=29] --> PYRIDOXAL-5'-PHOSPHATE DMS - [nb=28] --> DIMETHYL SULFOXIDE ADN - [nb=28] --> ADENOSINE ATP - [nb=27] --> ADENOSINE-5'-TRIPHOSPHATE BEZ - [nb=27] --> BENZOIC ACID NAD - [nb=22] --> .....MIDE-ADENINE-DINUCLEOTIDE FAD - [nb=19] --> .....AVIN-ADENINE DINUCLEOTIDE GMP - [nb=17] --> GUANOSINE ZIT - [nb=17] --> AZITHROMYCIN GOL - [nb=11] --> GLYCEROL NAP - [nb=11] --> .....NE-DINUCLEOTIDE PHOSPHATE PMP - [nb=11] --> .....INOPYRIDOXAL-5'-PHOSPHATE NDP - [nb=10] --> .....NE-DINUCLEOTIDE PHOSPHATE GCP - [nb=9] --> .....ONIC ACID GUANYLATE ESTER HY0 - [nb=8] --> HYGROMYCIN B VARIANT 51G - [nb=7] --> gentamicin C1 P00 - [nb=6] --> .....NEAMINO]OXY-BUTANOIC ACID EXT - [nb=6] --> .....THYL DIHYDROGEN PHOSPHATE ACP - [nb=5] --> .....ONIC ACID ADENYLATE ESTER UNL - [nb=5] --> UNKNOWN LIGAND NBR - [nb=5] --> .....-DIMETHYL-PYRIDIN-4-AMINE PQ7 - [nb=5] --> .....L)BUTYL]BENZYL}PYRIDINIUM HIS - [nb=4] --> HISTIDINE NMY - [nb=4] --> NEOMYCIN JH5 - [nb=4] --> .....O)-1H-1,2,4-TRIAZOL-4-IUM PT3 - [nb=4] --> N-PROPYL-TARTRAMIC ACID LLL - [nb=4] --> .....RAHYDRO-2H-PYRAN-3,5-DIOL ACY - [nb=4] --> ACETIC ACID 5R9 - [nb=3] --> .....pan-1-yl)methyl]quinoline 5R8 - [nb=3] --> .....methyl]phenyl]methanamine HC7 - [nb=3] --> .....4-DIMETHYLMORPHOLIN-4-IUM U85 - [nb=3] --> .....(DIMETHYLAMINO)PYRIDINIUM MES - [nb=3] --> .....LINO)-ETHANESULFONIC ACID HC6 - [nb=3] --> .....-DIMETHYLMORPHOLIN-4-IUM) GQG - [nb=2] --> .....HYL]PYRIDIN-1-IUM-4-AMINE QLW - [nb=2] --> .....HYL]PYRIDIN-1-IUM-4-AMINE POI - [nb=2] --> .....-4-YL}METHYL)-L-ORNITHINE FDA - [nb=2] --> .....VINE-ADENINE DINUCLEOTIDE 84G - [nb=2] --> Arbekacin TOY - [nb=2] --> TOBRAMYCIN EMO - [nb=2] --> .....8-TRIHYDROXYANTHRAQUINONE MPD - [nb=2] --> .....-2-METHYL-2,4-PENTANEDIOL 7F7 - [nb=2] --> .....thyl dihydrogen phosphate PPE - [nb=2] --> .....PHONOOXYMETHYL-PYRIDINIUM JFN - [nb=2] --> .....)-1-methoxypropan-2-amine B31 - [nb=2] --> .....EXYL]-2-HYDROXYBUTANAMIDE LCS - [nb=2] --> .....THYL DIHYDROGEN PHOSPHATE ERY - [nb=2] --> ERYTHROMYCIN A GLY - [nb=2] --> GLYCINE MAL - [nb=2] --> SUGAR (MALTOSE) 9X1 - [nb=2] --> .....hyl)amino]quinolin-1-ium} NDG - [nb=2] --> .....-DEOXY-A-D-GLUCOPYRANOSE) 84D - [nb=2] --> Dibekacin SIS - [nb=1] --> .....-beta-L-arabinopyranoside SRY - [nb=1] --> STREPTOMYCIN ELP - [nb=1] --> .....HENYLETHYLPHOSPHONIC ACID COS - [nb=1] --> COENZYME A PERSULFIDE QUE - [nb=1] --> .....3',4'-PENTAHYDROXYFLAVONE DCS - [nb=1] --> .....THYL]-N,O-CYCLOSERYLAMIDE 5PA - [nb=1] --> .....CLOPROPANECARBOXYLIC ACID 0H7 - [nb=1] --> .....ROTHIOPHEN-2-YL)]METHANOL 0WB - [nb=1] --> .....THIAZOL-4-YL}BENZONITRILE GET - [nb=1] --> GENETICIN CAA - [nb=1] --> ACETOACETYL-COENZYME A CKI - [nb=1] --> .....SOQUINOLINE-8-SULFONAMIDE STU - [nb=1] --> STAUROSPORINE DAT - [nb=1] --> .....YADENOSINE-5'-DIPHOSPHATE EPC - [nb=1] --> .....MINO]ETHYLPHOSPHONIC ACID GN1 - [nb=1] --> .....NO-ALPHA-D-GLUCOPYRANOSE) BAX - [nb=1] --> .....HYLPYRIDINE-2-CARBOXAMIDE CBO - [nb=1] --> CARBENOXOLONE ABU - [nb=1] --> GAMMA-AMINO-BUTANOIC ACID ALA - [nb=1] --> ALANINE ARG - [nb=1] --> ARGININE OOQ - [nb=1] --> .....umyl]-4-methyl-pentanoate EDS - [nb=1] --> .....exyl]-2-hydroxybutanamide HCP - [nb=1] --> .....YCLOPENTYLPHOSPHONIC ACID MPM - [nb=1] --> .....THYLPROPYLPHOSPHONIC ACID G8S - [nb=1] --> .....L)BUTYL]BENZYL}PYRIDINIUM A2G - [nb=1] --> .....-DEOXY-2-AMINO-GALACTOSE) FMT - [nb=1] --> FORMIC ACID	Targets for screening
	Sort by entries	[Nb of SA]	[Best Ident]	[Best Score]	Main Code	[Name]	[Number]	[Number]	Distribution of CDocking pKd	[Number]
100	I1BMF0_RHIO9	20	34%	0.41	-	100.0	0 - (0)	?	- / 5 / 3	1
101	F8L749_SIMNZ	18	20%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
102	S3INB4_BACCE	18	17%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
103	D6TTH6_9CHLR	19	24%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
104	D8PII8_9BACT	14	29%	0.41	PF01636	-	0 - (0)	?	- / - / 2	0
105	R5ZCM8_9CLOT	15	19%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
106	J8JVE5_BACCE	17	23%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
107	S7V9G1_9BACT	20	31%	0.40	PF01636	80.7	0 - (0)	?	- / 4 / 6	6
108	U7GLX2_9RHOB	18	27%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
109	D9XR11_9ACTN	16	19%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
110	K0F1R0_9NOCA	18	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
111	I0X7Z1_9SPIO	16	18%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
112	J0VYS4_RHILT	8	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
113	E9F776_METRA	63	42%	0.40	PF00106	98.1	0 - (0)	?	10 / 33 / 9	3
114	Q0STX8_CLOPS	16	26%	0.40	-	-	0 - (0)	?	- / - / 1	0
115	F7K8U2_9FIRM	17	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
116	D4MJE0_9FIRM	17	19%	0.40	PF01636	-	0 - (0)	?	- / 1 / 4	0
117	J0UKV3_ALCFA	11	32%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
118	B8CXT6_HALOH	12	25%	0.40	PF01636	-	0 - (0)	?	- / - / 4	0
119	F2K4Y6_MARM1	17	22%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
120	D2PS12_KRIFD	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / 3	0
121	E8U5C6_DEIML	19	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
122	U2D0X0_9CLOT	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
123	C2YU92_BACCE	15	26%	0.40	PF01636	-	0 - (0)	?	- / - / 4	0
124	J7L431_NOCAA	11	19%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
125	Q6AJ11_DESPS	16	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
126	C9RNP1_FIBSS	13	21%	0.40	PF01636	-	0 - (0)	?	- / - / 5	0
127	Q13I82_PARXL	18	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
128	T0REI8_9PROT	15	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
129	R4YP55_OLEAN	15	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
130	M8A5X5_TRIUA	35	32%	0.39	-	-	0 - (0)	?	- / 8 / 13	0
131	A6FXB4_9DELT	18	21%	0.39	PF01636	-	0 - (0)	?	- / - / 1	0
132	K4ZQI4_PAEA2	18	22%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
133	R0EPV0_CAUVI	19	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
134	R6HFK3_9CLOT	15	22%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
135	G0QCA2_NANSJ	18	18%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
136	R5KKB2_9CLOT	9	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
137	Q70KE3_MICEC	18	35%	0.39	PF01636	100.0	0 - (0)	?	- / - / 1	1
138	K2DXG3_9BACT	9	26%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
139	D2PKQ6_KRIFD	15	19%	0.39	PF01636	-	0 - (0)	?	- / 1 / 1	0
140	D6TP58_9CHLR	16	24%	0.39	PF01636	-	0 - (0)	?	- / - / 6	0
141	D5HFE1_9FIRM	15	25%	0.39	PF01636	-	0 - (0)	?	- / 4 / 2	0
142	A1T6B2_MYCVP	20	21%	0.39	PF01636	-	0 - (0)	?	- / - / 3	0
143	Q1N6U9_9GAMM	12	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
144	E3B9U0_9MICO	11	20%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
145	R6CVQ1_9CLOT	15	23%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
146	S2YRS5_9FIRM	17	18%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
147	J0VAV1_RHIL1	12	26%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
148	F3P5Q3_9ACTO	20	19%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
149	F9PRW1_9FIRM	16	22%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
150	J8LMR3_BACCE	17	18%	0.38	PF01636	-	0 - (0)	?	- / - / -	0

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