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	N1RIR1_FUSC4	15	18%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
51	B2W7V1_PYRTR	16	26%	0.31	PF01636	-	0 - (0)	?	- / - / 5	0
52	U1Y159_9ACTN	15	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
53	C5AGS1_BURGB	18	17%	0.37	PF01636	-	0 - (0)	?	- / - / 1	0
54	K4KMB0_SIMAS	14	20%	0.42	PF01636	-	0 - (0)	?	- / - / -	0
55	K0AVW1_CLOA9	18	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
56	J2XSJ3_9PSED	17	50%	0.54	PF01636	100.0	0 - (0)	?	- / - / 4	1
57	A3TRE0_9MICO	20	21%	0.33	PF01636	-	0 - (0)	?	- / - / 4	0
58	A4W9L8_ENT38	20	40%	0.57	PF01636	-	0 - (0)	?	- / - / 3	0
59	A9GMF3_SORC5	21	19%	0.23	PF01636	-	0 - (0)	?	- / - / 3	0
60	G4HT33_MYCRH	18	27%	0.47	PF01636	-	0 - (0)	?	- / - / -	0
61	F5J3B0_9BACT	5	24%	0.52	PF01636	-	0 - (0)	?	- / - / -	0
62	G4H9V8_9BACL	18	21%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
63	A6FEQ4_9GAMM	19	20%	0.42	PF01636	-	0 - (0)	?	- / 2 / 3	0
64	A5EN54_BRASB	15	18%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
65	G9BAQ3_9ARCH	14	24%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
66	A1T6B2_MYCVP	20	21%	0.39	PF01636	-	0 - (0)	?	- / - / 3	0
67	I0X7Z1_9SPIO	16	18%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
68	F8L749_SIMNZ	18	20%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
69	U2D2P5_9FIRM	17	27%	0.48	PF01636	-	0 - (0)	?	- / - / -	0
70	J0VAV1_RHIL1	12	26%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
71	U7FR36_9RHOB	15	20%	0.20	PF01636	-	0 - (0)	?	- / - / -	0
72	D4L2V5_9FIRM	12	23%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
73	A6G1I2_9DELT	18	24%	0.38	PF01636	-	0 - (0)	?	- / - / 6	0
74	B6BH72_SULGG	20	23%	0.47	PF01636	-	0 - (0)	?	- / - / 7	0
75	L5N2I0_9BACI	18	16%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
76	K5XP12_9PROT	15	25%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
77	M0DK65_9EURY	18	26%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
78	H3ZD64_9ALTE	16	21%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
79	A9NGK0_ACHLI	20	30%	0.48	PF01636	-	0 - (0)	?	- / 2 / 4	0
80	S3N2U0_PSESY	19	18%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
81	L9VGP7_9EURY	14	23%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
82	U1MN34_9MICO	8	17%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
83	S7V9G1_9BACT	20	31%	0.40	PF01636	80.7	0 - (0)	?	- / 4 / 6	6
84	Q2FNY6_METHJ	11	24%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
85	E8M2R7_9VIBR	20	19%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
86	D1A4X4_THECD	18	22%	0.29	PF01636	-	0 - (0)	?	- / - / 3	0
87	G0SUF3_RHOT2	15	21%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
88	I9W4E7_9RALS	17	45%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
89	G2GKJ7_9ACTN	12	30%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
90	L1QEA3_9CLOT	16	24%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
91	D6U7Z0_9CHLR	17	26%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
92	E8U5N2_DEIML	17	30%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
93	Q5WC41_BACSK	17	24%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
94	T0REI8_9PROT	15	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
95	F6IEE3_9SPHN	16	25%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
96	R7N9Q7_9FIRM	15	30%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
97	B4WZ99_9GAMM	21	52%	0.57	PF01636	-	0 - (0)	?	- / - / 5	0
98	YCBJ_ECO57	16	20%	0.42	PF01636	-	0 - (0)	?	- / - / -	0
99	C1B3I2_RHOOB	17	22%	0.35	PF01636	-	0 - (0)	?	- / - / 5	0
100	I0I791_CALAS	18	21%	0.26	PF01636	-	0 - (0)	?	- / - / -	0

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