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]
1	A6FXA8_9DELT	59	41%	0.28	PF00202	85.9	0 - (0)	?	- / - / 45	11
2	O68183_ENTCA	92	100%	0.66	PF01636	79.1	0 - (0)	?	- / 4 / 84	8
3	S7V9G1_9BACT	20	31%	0.40	PF01636	80.7	0 - (0)	?	- / 4 / 6	6
4	Q93ET9_ECOLX	72	99%	0.53	PF01636	81.4	0 - (0)	?	- / 6 / 64	5
5	O06916_LEGPN	20	100%	0.56	PF01636	88.6	0 - (0)	?	- / - / 3	3
6	K6XNV5_9ALTE	36	41%	0.28	PF00202	96.3	0 - (0)	?	- / - / 21	3
7	P96762_ENTGA	19	100%	0.56	PF01636	92.6	0 - (0)	?	- / 5 / 5	3
8	E9F776_METRA	63	42%	0.40	PF00106	98.1	0 - (0)	?	10 / 33 / 9	3
9	N8ZRE3_9GAMM	20	35%	0.55	PF01636	94.4	0 - (0)	?	- / 7 / 6	2
10	F5YRU0_MYCSD	22	49%	0.57	-	100.0	0 - (0)	?	- / 1 / 9	2
11	D4YZ71_SPHJU	18	31%	0.34	PF03109	93.4	0 - (0)	?	- / 2 / 8	2
12	K9DXJ0_9BURK	21	59%	0.56	PF01636	78.9	0 - (0)	?	- / 1 / 4	2
13	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
14	S2YZI8_9CORY	17	38%	0.48	PF01636	61.5	0 - (0)	?	- / - / 5	1
15	J2XSJ3_9PSED	17	50%	0.54	PF01636	100.0	0 - (0)	?	- / - / 4	1
16	V4IJZ3_9ACTN	20	43%	0.23	-	68.4	0 - (0)	?	- / - / 5	1
17	I1BMF0_RHIO9	20	34%	0.41	-	100.0	0 - (0)	?	- / 5 / 3	1
18	Q70KE3_MICEC	18	35%	0.39	PF01636	100.0	0 - (0)	?	- / - / 1	1
19	Q091V1_STIAD	35	31%	0.13	PF05191	100.0	0 - (0)	?	9 / 10 / 7	1
20	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
21	N9AF92_9GAMM	19	39%	0.46	PF01636	100.0	0 - (0)	?	- / - / 2	1
22	A3SHE0_ROSNI	19	18%	0.27	PF01636	-	0 - (0)	?	- / - / 2	0
23	Q4FPZ4_PSYA2	12	25%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
24	D1BT79_XYLCX	3	23%	0.25	-	-	0 - (0)	?	- / - / 1	0
25	R6HFK3_9CLOT	15	22%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
26	C7NMJ1_HALUD	21	18%	0.29	PF01636	-	0 - (0)	?	- / - / 2	0
27	T0HV56_9SPHN	14	20%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
28	I3DZX0_BACMT	18	37%	0.50	PF01636	-	0 - (0)	?	- / - / 2	0
29	H0AB80_HALSG	13	24%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
30	E9UVR9_9ACTN	14	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
31	R5SY67_9CLOT	14	24%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
32	G4EMA1_MYCIO	10	20%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
33	R8YWL0_ACIPI	17	24%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
34	B5HLT6_9ACTN	12	17%	0.17	PF01636	-	0 - (0)	?	- / - / 2	0
35	M4SKG6_9SPHN	15	21%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
36	H3ZD64_9ALTE	16	21%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
37	I8R023_9ACTN	17	21%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
38	U7GLX2_9RHOB	18	27%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
39	A3DED6_CLOTH	17	27%	0.54	PF01636	-	0 - (0)	?	- / - / 5	0
40	G8PNP4_PSEUV	17	23%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
41	C5CJ43_KOSOT	14	16%	0.33	PF01636	-	0 - (0)	?	- / 1 / 2	0
42	N4WMQ4_9BACI	20	23%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
43	M0BR84_9EURY	18	19%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
44	T0MPI0_9EURY	8	24%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
45	R7ISX0_9CLOT	8	16%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
46	S9SKL5_PAEAL	18	24%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
47	H1XXD6_9BACT	7	15%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
48	C2YU92_BACCE	15	26%	0.40	PF01636	-	0 - (0)	?	- / - / 4	0
49	S0J7P8_9ENTE	15	19%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
50	D1YUH5_METPS	10	21%	0.28	PF01636	-	0 - (0)	?	- / - / 5	0

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