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]
50	S9SKL5_PAEAL	18	24%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
51	R5SY67_9CLOT	14	24%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
52	U1Y159_9ACTN	15	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
53	A8M7E1_SALAI	17	19%	0.34	PF01636	-	0 - (0)	?	- / - / 1	0
54	J0VAV1_RHIL1	12	26%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
55	M0L4J9_9EURY	16	20%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
56	F7K8U2_9FIRM	17	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
57	D6Y3V0_THEBD	18	27%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
58	C8X4P4_DESRD	6	24%	0.19	PF01895	-	0 - (0)	?	- / - / -	0
59	I9W4E7_9RALS	17	45%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
60	O06916_LEGPN	20	100%	0.56	PF01636	88.6	0 - (0)	?	- / - / 3	3
61	R4YUA8_OLEAN	16	26%	0.33	PF01636	-	0 - (0)	?	- / - / 1	0
62	F8FI03_PAEMK	15	25%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
63	J9Z0Z8_9PROT	20	34%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
64	K0K2H0_SACES	16	21%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
65	G4EMA1_MYCIO	10	20%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
66	C7PUJ6_CHIPD	18	20%	0.32	PF01636	-	0 - (0)	?	- / - / 1	0
67	U2E739_9BACT	18	20%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
68	Q01SN1_SOLUE	20	22%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
69	A5ELQ6_BRASB	20	21%	0.27	PF01636	-	0 - (0)	?	- / - / 7	0
70	I0X7Z1_9SPIO	16	18%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
71	E1F4A0_GIAIA	18	20%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
72	K2DLA7_9BACT	12	21%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
73	F9PRW1_9FIRM	16	22%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
74	B5X3C6_SALSA	41	35%	0.20	PF00561	-	0 - (0)	?	- / - / 30	0
75	A3TLW1_9MICO	17	20%	0.44	PF01636	-	0 - (0)	?	- / - / 2	0
76	K2DXG3_9BACT	9	26%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
77	R6CVQ1_9CLOT	15	23%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
78	H1PWL5_9FUSO	19	18%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
79	K1E4J3_9MICO	11	20%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
80	J0VYS4_RHILT	8	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
81	E0PSQ6_STRMT	10	28%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
82	B2UM73_AKKM8	13	23%	0.35	PF01636	-	0 - (0)	?	- / - / 3	0
83	F0Y3S2_AURAN	18	18%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
84	R5XAQ8_9FIRM	18	21%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
85	R6BBM7_9CLOT	17	32%	0.29	PF12848	-	0 - (0)	?	- / - / 2	0
86	B0D1J7_LACBS	16	17%	0.24	PF01636	-	0 - (0)	?	- / - / 4	0
87	M7NF34_9BACL	11	19%	0.13	PF01636	-	0 - (0)	?	- / - / -	0
88	A4BIV1_9GAMM	21	36%	0.51	PF01636	-	0 - (0)	?	- / - / 5	0
89	K0AVW1_CLOA9	18	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
90	V5HZI6_BYSSN	5	15%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
91	A9CJC3_AGRFC	15	17%	0.28	PF01636	-	0 - (0)	?	- / - / 1	0
92	F5YRU0_MYCSD	22	49%	0.57	-	100.0	0 - (0)	?	- / 1 / 9	2
93	Q1N6U9_9GAMM	12	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
94	U1PU59_9EURY	17	30%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
95	F2K4Y6_MARM1	17	22%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
96	Q5WLG3_BACSK	14	14%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
97	M0CX78_9EURY	15	37%	0.12	-	-	0 - (0)	?	- / - / -	0
98	K2DGB0_9BACT	11	19%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
99	S2YZI8_9CORY	17	38%	0.48	PF01636	61.5	0 - (0)	?	- / - / 5	1
100	H3NSZ8_9GAMM	17	28%	0.30	PF01636	-	0 - (0)	?	- / - / -	0

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