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	K2DXG3_9BACT	9	26%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
101	R6QK77_9CLOT	4	26%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
102	N8ZRE3_9GAMM	20	35%	0.55	PF01636	94.4	0 - (0)	?	- / 7 / 6	2
103	B2TNJ0_CLOBB	11	24%	0.48	PF01636	-	0 - (0)	?	- / - / 5	0
104	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
105	K4KMB0_SIMAS	14	20%	0.42	PF01636	-	0 - (0)	?	- / - / -	0
106	G8NX09_GRAMM	15	24%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
107	Q1N6U9_9GAMM	12	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
108	E6WJV5_PANSA	15	18%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
109	Q5QYF2_IDILO	15	21%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
110	R4YUA8_OLEAN	16	26%	0.33	PF01636	-	0 - (0)	?	- / - / 1	0
111	T0MPI0_9EURY	8	24%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
112	U7GLX2_9RHOB	18	27%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
113	D6Y3V0_THEBD	18	27%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
114	G2GKJ7_9ACTN	12	30%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
115	A6FEQ4_9GAMM	19	20%	0.42	PF01636	-	0 - (0)	?	- / 2 / 3	0
116	H5URQ5_9MICO	15	32%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
117	J4WQ77_9GAMM	18	20%	0.33	PF01636	-	0 - (0)	?	- / - / 1	0
118	K2FEF9_9BACT	17	27%	0.52	PF01636	-	0 - (0)	?	- / - / -	0
119	P96762_ENTGA	19	100%	0.56	PF01636	92.6	0 - (0)	?	- / 5 / 5	3
120	S3CRC1_GLAL2	17	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
121	T0MA07_9EURY	14	29%	0.53	PF01636	-	0 - (0)	?	- / - / -	0
122	D5Q4H0_CLODI	6	25%	0.53	PF01636	-	0 - (0)	?	- / - / 5	0
123	H0B5N4_9ACTN	12	28%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
124	I2JNQ5_9GAMM	20	25%	0.41	PF01636	-	0 - (0)	?	- / - / 1	0
125	C6DKR9_PECCP	20	18%	0.44	PF01636	-	0 - (0)	?	- / 1 / 1	0
126	B7CE77_9FIRM	21	29%	0.36	PF01636	-	0 - (0)	?	- / 3 / 6	0
127	A6CIE6_9BACI	29	31%	0.48	PF01636	-	0 - (0)	?	- / - / 10	0
128	H2JTW9_STRHJ	7	25%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
129	D1BRQ1_XYLCX	12	23%	0.14	PF01636	-	0 - (0)	?	- / - / -	0
130	D6TTE9_9CHLR	10	17%	0.19	PF01636	-	0 - (0)	?	- / - / -	0
131	E8PLS8_THESS	16	23%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
132	J0VYS4_RHILT	8	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
133	K1E4J3_9MICO	11	20%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
134	U7FR36_9RHOB	15	20%	0.20	PF01636	-	0 - (0)	?	- / - / -	0
135	E3B685_9MICO	13	31%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
136	C7PUJ6_CHIPD	18	20%	0.32	PF01636	-	0 - (0)	?	- / - / 1	0
137	E1F4A0_GIAIA	18	20%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
138	G9BAQ3_9ARCH	14	24%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
139	H3ZD64_9ALTE	16	21%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
140	N4WMQ4_9BACI	20	23%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
141	D2NS48_ROTMD	10	27%	0.30	PF01636	-	0 - (0)	?	- / - / 1	0
142	D2Q2Q9_KRIFD	14	23%	0.51	PF01636	-	0 - (0)	?	- / - / 10	0
143	R7ISX0_9CLOT	8	16%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
144	R6SSW7_9CLOT	5	16%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
145	B5HLT6_9ACTN	12	17%	0.17	PF01636	-	0 - (0)	?	- / - / 2	0
146	F5XQE5_MICPN	13	19%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
147	F9F9J8_FUSOF	7	22%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
148	M4U5D4_9GAMM	15	21%	0.47	PF01636	-	0 - (0)	?	- / - / -	0
149	Q70KE3_MICEC	18	35%	0.39	PF01636	100.0	0 - (0)	?	- / - / 1	1
150	A6FXB4_9DELT	18	21%	0.39	PF01636	-	0 - (0)	?	- / - / 1	0

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