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	G9EJ59_9GAMM	18	17%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
2	Q13I82_PARXL	18	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
3	A3SHE0_ROSNI	19	18%	0.27	PF01636	-	0 - (0)	?	- / - / 2	0
4	C5AGS1_BURGB	18	17%	0.37	PF01636	-	0 - (0)	?	- / - / 1	0
5	G0SUF3_RHOT2	15	21%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
6	F6IEE3_9SPHN	16	25%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
7	Q01SN1_SOLUE	20	22%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
8	E9UVR9_9ACTN	14	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
9	Q1N6U9_9GAMM	12	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
10	I2JNQ5_9GAMM	20	25%	0.41	PF01636	-	0 - (0)	?	- / - / 1	0
11	R6HFK3_9CLOT	15	22%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
12	A3TLW1_9MICO	17	20%	0.44	PF01636	-	0 - (0)	?	- / - / 2	0
13	U7UQX0_9BACT	12	19%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
14	Q0FV55_PELBH	13	18%	0.33	PF01636	-	0 - (0)	?	- / - / 1	0
15	N0E433_9MICO	13	33%	0.46	-	-	0 - (0)	?	- / - / 3	0
16	B0D1J7_LACBS	16	17%	0.24	PF01636	-	0 - (0)	?	- / - / 4	0
17	G2XFR5_VERDV	0	23%	0.15	-	-	0 - (0)	?	- / - / -	0
18	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
19	U2D0X0_9CLOT	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
20	R5LFF7_9FIRM	3	20%	0.30	-	-	0 - (0)	?	- / - / -	0
21	E0PSQ6_STRMT	10	28%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
22	D3Q375_STANL	15	21%	0.30	PF01636	-	0 - (0)	?	- / - / 2	0
23	K0K2H0_SACES	16	21%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
24	R4VTI4_9EURY	19	21%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
25	Q70KE3_MICEC	18	35%	0.39	PF01636	100.0	0 - (0)	?	- / - / 1	1
26	F3YTR5_DESAF	18	17%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
27	D6Y3V0_THEBD	18	27%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
28	Q0CEV4_ASPTN	12	17%	0.17	PF01636	-	0 - (0)	?	- / - / -	0
29	C8PZG6_9PROT	14	27%	0.42	PF01636	-	0 - (0)	?	- / - / 2	0
30	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
31	I0IBX3_PHYMF	13	27%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
32	K0AVW1_CLOA9	18	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
33	A3DED6_CLOTH	17	27%	0.54	PF01636	-	0 - (0)	?	- / - / 5	0
34	K6UBX0_9CLOT	16	22%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
35	G4H9V8_9BACL	18	21%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
36	S3CRC1_GLAL2	17	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
37	V4IJZ3_9ACTN	20	43%	0.23	-	68.4	0 - (0)	?	- / - / 5	1
38	E3B9U0_9MICO	11	20%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
39	G8PTR3_PSEUV	14	25%	0.49	-	-	0 - (0)	?	- / - / 1	0
40	R5SY67_9CLOT	14	24%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
41	E6S7B1_INTC7	17	32%	0.42	PF01636	-	0 - (0)	?	- / - / 1	0
42	A4W9L8_ENT38	20	40%	0.57	PF01636	-	0 - (0)	?	- / - / 3	0
43	D3Q5J5_STANL	17	28%	0.43	PF01636	-	0 - (0)	?	- / 2 / 7	0
44	G2GKJ7_9ACTN	12	30%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
45	M0BR84_9EURY	18	19%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
46	U2FGQ1_9BACT	14	25%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
47	B7CE77_9FIRM	21	29%	0.36	PF01636	-	0 - (0)	?	- / 3 / 6	0
48	D2Q0R0_KRIFD	18	23%	0.45	PF01636	-	0 - (0)	?	- / - / 5	0
49	D3E974_GEOS4	20	18%	0.30	PF01636	-	0 - (0)	?	- / - / 5	0
50	J8LMR3_BACCE	17	18%	0.38	PF01636	-	0 - (0)	?	- / - / -	0

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