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	G8NX09_GRAMM	15	24%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
301	I8R023_9ACTN	17	21%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
302	M0DK65_9EURY	18	26%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
303	I8QJM8_9ACTN	13	18%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
304	M3VCI0_9ACTN	13	25%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
305	B4D9C8_9BACT	17	22%	0.26	PF01636	-	0 - (0)	?	- / - / 5	0
306	U1MN34_9MICO	8	17%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
307	I0I791_CALAS	18	21%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
308	F8FI03_PAEMK	15	25%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
309	U2B4H7_9CLOT	11	18%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
310	K0K2H0_SACES	16	21%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
311	G4HXX3_MYCRH	15	17%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
312	U7UQX0_9BACT	12	19%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
313	Q5WLG3_BACSK	14	14%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
314	D1BT79_XYLCX	3	23%	0.25	-	-	0 - (0)	?	- / - / 1	0
315	B6QWE1_TALMQ	16	20%	0.25	PF01636	-	0 - (0)	?	- / - / 6	0
316	G0QH99_NANS0	16	25%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
317	G4EMA1_MYCIO	10	20%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
318	S0J7P8_9ENTE	15	19%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
319	G4D212_9FIRM	11	21%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
320	G0T0J5_RHOT2	11	21%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
321	K2AZ88_9BACT	16	18%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
322	B0D1J7_LACBS	16	17%	0.24	PF01636	-	0 - (0)	?	- / - / 4	0
323	R5PN27_9CLOT	10	21%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
324	R7ISX0_9CLOT	8	16%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
325	H0B5N4_9ACTN	12	28%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
326	V4IJZ3_9ACTN	20	43%	0.23	-	68.4	0 - (0)	?	- / - / 5	1
327	D3QBL2_STANL	10	31%	0.23	PF01636	-	0 - (0)	?	- / - / 6	0
328	F3MF80_9BACL	14	18%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
329	A9GMF3_SORC5	21	19%	0.23	PF01636	-	0 - (0)	?	- / - / 3	0
330	U1LIR1_9BACL	11	28%	0.22	PF01636	-	0 - (0)	?	- / - / -	0
331	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
332	R7F7M2_9CLOT	18	18%	0.22	PF01636	-	0 - (0)	?	- / - / -	0
333	C5FE38_ARTOC	13	18%	0.21	PF01636	-	0 - (0)	?	- / - / 3	0
334	O61882_CAEEL	18	16%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
335	G0SUF3_RHOT2	15	21%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
336	G0SH97_CHATD	12	20%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
337	D4DJP3_TRIVH	11	23%	0.20	PF01636	-	0 - (0)	?	- / - / 7	0
338	D3D0J2_9ACTN	14	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
339	B5X3C6_SALSA	41	35%	0.20	PF00561	-	0 - (0)	?	- / - / 30	0
340	U7FR36_9RHOB	15	20%	0.20	PF01636	-	0 - (0)	?	- / - / -	0
341	S3CRC1_GLAL2	17	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
342	C8X4P4_DESRD	6	24%	0.19	PF01895	-	0 - (0)	?	- / - / -	0
343	D6TTE9_9CHLR	10	17%	0.19	PF01636	-	0 - (0)	?	- / - / -	0
344	Q0CEV4_ASPTN	12	17%	0.17	PF01636	-	0 - (0)	?	- / - / -	0
345	B5HLT6_9ACTN	12	17%	0.17	PF01636	-	0 - (0)	?	- / - / 2	0
346	C5L1P2_PERM5	17	34%	0.15	PF01636	-	0 - (0)	?	- / - / 5	0
347	G2XFR5_VERDV	0	23%	0.15	-	-	0 - (0)	?	- / - / -	0
348	D1BRQ1_XYLCX	12	23%	0.14	PF01636	-	0 - (0)	?	- / - / -	0
349	Q091V1_STIAD	35	31%	0.13	PF05191	100.0	0 - (0)	?	9 / 10 / 7	1
350	M7NF34_9BACL	11	19%	0.13	PF01636	-	0 - (0)	?	- / - / -	0

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