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	D9XR11_9ACTN	16	19%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
101	E0PSQ6_STRMT	10	28%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
102	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
103	E1F4A0_GIAIA	18	20%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
104	E1IB97_9CHLR	16	19%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
105	E3B685_9MICO	13	31%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
106	E3B9U0_9MICO	11	20%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
107	E3H6T6_ILYPC	10	25%	0.53	PF01636	-	0 - (0)	?	- / - / -	0
108	E3J6D5_FRAIE	14	23%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
109	E4NV09_HALBP	16	21%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
110	E5X2I4_9BACE	16	24%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
111	E5XP41_9ACTN	14	16%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
112	E6S7B1_INTC7	17	32%	0.42	PF01636	-	0 - (0)	?	- / - / 1	0
113	E6WJV5_PANSA	15	18%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
114	E6WJV6_PANSA	18	26%	0.50	-	-	0 - (0)	?	- / - / 1	0
115	E8M2R7_9VIBR	20	19%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
116	E8MZX5_ANATU	14	23%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
117	E8PLS8_THESS	16	23%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
118	E8U5C6_DEIML	19	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
119	E8U5N2_DEIML	17	30%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
120	E9EG94_METAQ	12	20%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
121	E9F776_METRA	63	42%	0.40	PF00106	98.1	0 - (0)	?	10 / 33 / 9	3
122	E9UVR9_9ACTN	14	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
123	F0Y3S2_AURAN	18	18%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
124	F2K2W1_MARM1	17	38%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
125	F2K4Y6_MARM1	17	22%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
126	F2SXI8_TRIRC	10	27%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
127	F3MF80_9BACL	14	18%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
128	F3P5Q3_9ACTO	20	19%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
129	F3YTR5_DESAF	18	17%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
130	F5J3B0_9BACT	5	24%	0.52	PF01636	-	0 - (0)	?	- / - / -	0
131	F5XPS0_MICPN	13	19%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
132	F5XQE5_MICPN	13	19%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
133	F5Y3R6_RAMTT	12	25%	0.42	PF01636	-	0 - (0)	?	- / - / -	0
134	F5YRU0_MYCSD	22	49%	0.57	-	100.0	0 - (0)	?	- / 1 / 9	2
135	F6IEE3_9SPHN	16	25%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
136	F7K8U2_9FIRM	17	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
137	F7PTL5_9BACT	11	17%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
138	F7Q224_9BACT	20	24%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
139	F8FI03_PAEMK	15	25%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
140	F8JLQ4_STREN	13	31%	0.34	PF03109	-	0 - (0)	?	- / - / -	0
141	F8KWK6_PARAV	15	22%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
142	F8L749_SIMNZ	18	20%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
143	F9F9J8_FUSOF	7	22%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
144	F9PRW1_9FIRM	16	22%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
145	G0QCA2_NANSJ	18	18%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
146	G0QH99_NANS0	16	25%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
147	G0SH97_CHATD	12	20%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
148	G0SUF3_RHOT2	15	21%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
149	G0T0J5_RHOT2	11	21%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
150	G2GKJ7_9ACTN	12	30%	0.45	PF01636	-	0 - (0)	?	- / - / -	0

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