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	J7L431_NOCAA	11	19%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
51	K2GIR0_9BACT	12	17%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
52	E3J6D5_FRAIE	14	23%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
53	Q70KE3_MICEC	18	35%	0.39	PF01636	100.0	0 - (0)	?	- / - / 1	1
54	K2BCP9_9BACT	16	19%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
55	D3E974_GEOS4	20	18%	0.30	PF01636	-	0 - (0)	?	- / - / 5	0
56	F5XPS0_MICPN	13	19%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
57	J0VYS4_RHILT	8	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
58	S3N2U0_PSESY	19	18%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
59	K2FEF9_9BACT	17	27%	0.52	PF01636	-	0 - (0)	?	- / - / -	0
60	S7Q6Y1_GLOTA	19	34%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
61	Q39FV6_BURL3	11	19%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
62	G8NX09_GRAMM	15	24%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
63	C7NMJ1_HALUD	21	18%	0.29	PF01636	-	0 - (0)	?	- / - / 2	0
64	F3MF80_9BACL	14	18%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
65	R6SSW7_9CLOT	5	16%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
66	R0EPV0_CAUVI	19	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
67	A9KMG0_LACP7	16	22%	0.44	PF01636	-	0 - (0)	?	- / - / 2	0
68	C6DKR9_PECCP	20	18%	0.44	PF01636	-	0 - (0)	?	- / 1 / 1	0
69	I1BMF0_RHIO9	20	34%	0.41	-	100.0	0 - (0)	?	- / 5 / 3	1
70	R7JXB3_9FIRM	14	17%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
71	S3CRC1_GLAL2	17	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
72	I3DZX0_BACMT	18	37%	0.50	PF01636	-	0 - (0)	?	- / - / 2	0
73	K1ZM94_9BACT	18	22%	0.46	PF01636	-	0 - (0)	?	- / - / -	0
74	J0UKV3_ALCFA	11	32%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
75	H1XXD6_9BACT	7	15%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
76	D2PKQ6_KRIFD	15	19%	0.39	PF01636	-	0 - (0)	?	- / 1 / 1	0
77	F8FI03_PAEMK	15	25%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
78	B0D1J7_LACBS	16	17%	0.24	PF01636	-	0 - (0)	?	- / - / 4	0
79	E5X2I4_9BACE	16	24%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
80	M4U5D4_9GAMM	15	21%	0.47	PF01636	-	0 - (0)	?	- / - / -	0
81	M8A5X5_TRIUA	35	32%	0.39	-	-	0 - (0)	?	- / 8 / 13	0
82	G2XFR5_VERDV	0	23%	0.15	-	-	0 - (0)	?	- / - / -	0
83	E3B685_9MICO	13	31%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
84	D5HFE1_9FIRM	15	25%	0.39	PF01636	-	0 - (0)	?	- / 4 / 2	0
85	Q12K05_SHEDO	16	17%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
86	KHSE_HERAR	14	38%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
87	D1BT79_XYLCX	3	23%	0.25	-	-	0 - (0)	?	- / - / 1	0
88	F8KWK6_PARAV	15	22%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
89	V4MY43_9CAUL	17	23%	0.33	PF01636	-	0 - (0)	?	- / - / -	0
90	R6CVQ1_9CLOT	15	23%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
91	A6FXB4_9DELT	18	21%	0.39	PF01636	-	0 - (0)	?	- / - / 1	0
92	B6BH72_SULGG	20	23%	0.47	PF01636	-	0 - (0)	?	- / - / 7	0
93	D9XR11_9ACTN	16	19%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
94	L7F658_9ACTN	18	21%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
95	D2Q2Q9_KRIFD	14	23%	0.51	PF01636	-	0 - (0)	?	- / - / 10	0
96	U1MN34_9MICO	8	17%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
97	A4BF35_9GAMM	23	20%	0.33	PF01636	-	0 - (0)	?	- / - / 8	0
98	K2DLA7_9BACT	12	21%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
99	L0ISJ1_9MYCO	18	27%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
100	E1IB97_9CHLR	16	19%	0.38	PF01636	-	0 - (0)	?	- / - / -	0

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