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]
300	C9RNP1_FIBSS	13	21%	0.40	PF01636	-	0 - (0)	?	- / - / 5	0
301	A4BIV1_9GAMM	21	36%	0.51	PF01636	-	0 - (0)	?	- / - / 5	0
302	A6G1I2_9DELT	18	24%	0.38	PF01636	-	0 - (0)	?	- / - / 6	0
303	A9KJ63_LACP7	16	24%	0.37	PF01636	-	0 - (0)	?	- / 1 / 3	0
304	D2PS12_KRIFD	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / 3	0
305	A4BF35_9GAMM	23	20%	0.33	PF01636	-	0 - (0)	?	- / - / 8	0
306	K0UYZ5_MYCVA	16	22%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
307	E8U5N2_DEIML	17	30%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
308	I0F473_9BACI	15	25%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
309	F7PTL5_9BACT	11	17%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
310	G0SUF3_RHOT2	15	21%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
311	I0JPC5_HALH3	15	17%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
312	Q13I82_PARXL	18	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
313	Q39FV6_BURL3	11	19%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
314	D3Q375_STANL	15	21%	0.30	PF01636	-	0 - (0)	?	- / - / 2	0
315	E8U5C6_DEIML	19	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
316	G0SH97_CHATD	12	20%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
317	G2J9H1_9BURK	15	37%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
318	G9EJ59_9GAMM	18	17%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
319	K2DGB0_9BACT	11	19%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
320	K6UBX0_9CLOT	16	22%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
321	Q12K05_SHEDO	16	17%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
322	R6HFK3_9CLOT	15	22%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
323	YCBJ_ECO57	16	20%	0.42	PF01636	-	0 - (0)	?	- / - / -	0
324	C5L1P2_PERM5	17	34%	0.15	PF01636	-	0 - (0)	?	- / - / 5	0
325	D6TP58_9CHLR	16	24%	0.39	PF01636	-	0 - (0)	?	- / - / 6	0
326	F2K2W1_MARM1	17	38%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
327	H3SQ70_9BACL	15	27%	0.46	PF01636	-	0 - (0)	?	- / - / -	0
328	J8JVE5_BACCE	17	23%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
329	A1T6B2_MYCVP	20	21%	0.39	PF01636	-	0 - (0)	?	- / - / 3	0
330	KHSE_HERAR	14	38%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
331	M3VCI0_9ACTN	13	25%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
332	M3VFL7_9ACTN	17	26%	0.33	PF01636	-	0 - (0)	?	- / - / -	0
333	N1JM59_9BACT	18	23%	0.33	PF01636	-	0 - (0)	?	- / - / -	0
334	Q08P17_STIAD	19	30%	0.48	PF01636	-	0 - (0)	?	- / - / -	0
335	S3N2U0_PSESY	19	18%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
336	S9SKL5_PAEAL	18	24%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
337	U2D0X0_9CLOT	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
338	D6U7Z0_9CHLR	17	26%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
339	A5ELQ6_BRASB	20	21%	0.27	PF01636	-	0 - (0)	?	- / - / 7	0
340	A9GR62_SORC5	21	31%	0.41	PF01636	-	0 - (0)	?	- / - / 4	0
341	D2Q2U7_KRIFD	17	27%	0.32	PF01636	-	0 - (0)	?	- / - / 2	0
342	A4A2H0_9PLAN	20	18%	0.29	PF01636	-	0 - (0)	?	- / - / 3	0
343	D6TTE7_9CHLR	19	25%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
344	A3JGG7_9ALTE	12	26%	0.29	PF01636	-	0 - (0)	?	- / - / 5	0
345	C8X4P4_DESRD	6	24%	0.19	PF01895	-	0 - (0)	?	- / - / -	0
346	A8LBX6_FRASN	23	36%	0.29	PF02771	-	0 - (0)	?	1 / 6 / -	0
347	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
348	F8JLQ4_STREN	13	31%	0.34	PF03109	-	0 - (0)	?	- / - / -	0
349	D4YZ71_SPHJU	18	31%	0.34	PF03109	93.4	0 - (0)	?	- / 2 / 8	2
350	Q091V1_STIAD	35	31%	0.13	PF05191	100.0	0 - (0)	?	9 / 10 / 7	1

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