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	P96762_ENTGA	19	100%	0.56	PF01636	92.6	0 - (0)	?	- / 5 / 5	3
7	K6XNV5_9ALTE	36	41%	0.28	PF00202	96.3	0 - (0)	?	- / - / 21	3
8	E9F776_METRA	63	42%	0.40	PF00106	98.1	0 - (0)	?	10 / 33 / 9	3
9	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
10	D4YZ71_SPHJU	18	31%	0.34	PF03109	93.4	0 - (0)	?	- / 2 / 8	2
11	N8ZRE3_9GAMM	20	35%	0.55	PF01636	94.4	0 - (0)	?	- / 7 / 6	2
12	K9DXJ0_9BURK	21	59%	0.56	PF01636	78.9	0 - (0)	?	- / 1 / 4	2
13	F5YRU0_MYCSD	22	49%	0.57	-	100.0	0 - (0)	?	- / 1 / 9	2
14	I1BMF0_RHIO9	20	34%	0.41	-	100.0	0 - (0)	?	- / 5 / 3	1
15	N9AF92_9GAMM	19	39%	0.46	PF01636	100.0	0 - (0)	?	- / - / 2	1
16	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
17	J2XSJ3_9PSED	17	50%	0.54	PF01636	100.0	0 - (0)	?	- / - / 4	1
18	V4IJZ3_9ACTN	20	43%	0.23	-	68.4	0 - (0)	?	- / - / 5	1
19	Q091V1_STIAD	35	31%	0.13	PF05191	100.0	0 - (0)	?	9 / 10 / 7	1
20	Q70KE3_MICEC	18	35%	0.39	PF01636	100.0	0 - (0)	?	- / - / 1	1
21	S2YZI8_9CORY	17	38%	0.48	PF01636	61.5	0 - (0)	?	- / - / 5	1
22	S3N2U0_PSESY	19	18%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
23	C1B3I2_RHOOB	17	22%	0.35	PF01636	-	0 - (0)	?	- / - / 5	0
24	U2B4H7_9CLOT	11	18%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
25	A8LBX6_FRASN	23	36%	0.29	PF02771	-	0 - (0)	?	1 / 6 / -	0
26	E5XP41_9ACTN	14	16%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
27	F2SXI8_TRIRC	10	27%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
28	B4D9C8_9BACT	17	22%	0.26	PF01636	-	0 - (0)	?	- / - / 5	0
29	I9W4E7_9RALS	17	45%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
30	M3VFL7_9ACTN	17	26%	0.33	PF01636	-	0 - (0)	?	- / - / -	0
31	R7JXB3_9FIRM	14	17%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
32	F8L749_SIMNZ	18	20%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
33	U5WRS4_MYCKA	8	25%	0.47	PF01636	-	0 - (0)	?	- / - / -	0
34	I8R023_9ACTN	17	21%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
35	R7F7M2_9CLOT	18	18%	0.22	PF01636	-	0 - (0)	?	- / - / -	0
36	M5R1R6_9BACI	18	20%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
37	U1PU59_9EURY	17	30%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
38	R5ZCM8_9CLOT	15	19%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
39	K2FC20_9BACT	19	29%	0.47	PF01636	-	0 - (0)	?	- / 1 / -	0
40	U2E739_9BACT	18	20%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
41	Q6AJ11_DESPS	16	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
42	N1JM59_9BACT	18	23%	0.33	PF01636	-	0 - (0)	?	- / - / -	0
43	K0F1R0_9NOCA	18	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
44	U7FR36_9RHOB	15	20%	0.20	PF01636	-	0 - (0)	?	- / - / -	0
45	D2Q2U7_KRIFD	17	27%	0.32	PF01636	-	0 - (0)	?	- / - / 2	0
46	H1XXD6_9BACT	7	15%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
47	S3INB4_BACCE	18	17%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
48	K1E4J3_9MICO	11	20%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
49	D4MJE0_9FIRM	17	19%	0.40	PF01636	-	0 - (0)	?	- / 1 / 4	0
50	A8M7E1_SALAI	17	19%	0.34	PF01636	-	0 - (0)	?	- / - / 1	0

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