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	S2YZI8_9CORY	17	38%	0.48	PF01636	61.5	0 - (0)	?	- / - / 5	1
2	K2FWB2_9BACT	17	20%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
3	KHYB_ECOLX	19	100%	0.51	PF01636	-	0 - (0)	?	- / - / 12	0
4	I2JNQ5_9GAMM	20	25%	0.41	PF01636	-	0 - (0)	?	- / - / 1	0
5	B2TNJ0_CLOBB	11	24%	0.48	PF01636	-	0 - (0)	?	- / - / 5	0
6	L1MEV9_9CORY	9	15%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
7	R4YUA8_OLEAN	16	26%	0.33	PF01636	-	0 - (0)	?	- / - / 1	0
8	D3QBL2_STANL	10	31%	0.23	PF01636	-	0 - (0)	?	- / - / 6	0
9	Q5QYF2_IDILO	15	21%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
10	U1LIR1_9BACL	11	28%	0.22	PF01636	-	0 - (0)	?	- / - / -	0
11	F5XQE5_MICPN	13	19%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
12	G4EMA1_MYCIO	10	20%	0.24	PF01636	-	0 - (0)	?	- / - / -	0
13	U1LW46_9GAMM	16	22%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
14	A1T6B2_MYCVP	20	21%	0.39	PF01636	-	0 - (0)	?	- / - / 3	0
15	D3D0J2_9ACTN	14	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
16	R4YP55_OLEAN	15	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
17	D6U7Z0_9CHLR	17	26%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
18	C5CJ43_KOSOT	14	16%	0.33	PF01636	-	0 - (0)	?	- / 1 / 2	0
19	Q05TY0_9SYNE	20	20%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
20	H5URQ5_9MICO	15	32%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
21	N1VVK0_9LEPT	18	24%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
22	R5KKB2_9CLOT	9	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
23	I9W4E7_9RALS	17	45%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
24	M8A5X5_TRIUA	35	32%	0.39	-	-	0 - (0)	?	- / 8 / 13	0
25	A6FEQ4_9GAMM	19	20%	0.42	PF01636	-	0 - (0)	?	- / 2 / 3	0
26	Q93ET9_ECOLX	72	99%	0.53	PF01636	81.4	0 - (0)	?	- / 6 / 64	5
27	N9AF92_9GAMM	19	39%	0.46	PF01636	100.0	0 - (0)	?	- / - / 2	1
28	J2XSJ3_9PSED	17	50%	0.54	PF01636	100.0	0 - (0)	?	- / - / 4	1
29	R9IMS3_9FIRM	13	27%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
30	Q0STX8_CLOPS	16	26%	0.40	-	-	0 - (0)	?	- / - / 1	0
31	U7UQX0_9BACT	12	19%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
32	G0SUF3_RHOT2	15	21%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
33	K5XP12_9PROT	15	25%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
34	D1BRQ1_XYLCX	12	23%	0.14	PF01636	-	0 - (0)	?	- / - / -	0
35	D9UXT4_9ACTN	16	17%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
36	M4SKG6_9SPHN	15	21%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
37	E6WJV5_PANSA	15	18%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
38	G9EJ59_9GAMM	18	17%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
39	C7PUJ6_CHIPD	18	20%	0.32	PF01636	-	0 - (0)	?	- / - / 1	0
40	I8QJX0_9ACTN	17	23%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
41	I0IBX3_PHYMF	13	27%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
42	C5AGS1_BURGB	18	17%	0.37	PF01636	-	0 - (0)	?	- / - / 1	0
43	B7JCH6_ECOLX	18	36%	0.46	PF01636	-	0 - (0)	?	- / - / 5	0
44	K2E0C8_9BACT	15	22%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
45	H2JTW9_STRHJ	7	25%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
46	S2YRS5_9FIRM	17	18%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
47	Q48AV8_COLP3	18	18%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
48	A6CIE6_9BACI	29	31%	0.48	PF01636	-	0 - (0)	?	- / - / 10	0
49	T0MPI0_9EURY	8	24%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
50	E3J6D5_FRAIE	14	23%	0.36	PF01636	-	0 - (0)	?	- / - / -	0

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