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	P96762_ENTGA	19	100%	0.56	PF01636	92.6	0 - (0)	?	- / 5 / 5	3
2	KHYB_ECOLX	19	100%	0.51	PF01636	-	0 - (0)	?	- / - / 12	0
3	O06916_LEGPN	20	100%	0.56	PF01636	88.6	0 - (0)	?	- / - / 3	3
4	O68183_ENTCA	92	100%	0.66	PF01636	79.1	0 - (0)	?	- / 4 / 84	8
5	Q93ET9_ECOLX	72	99%	0.53	PF01636	81.4	0 - (0)	?	- / 6 / 64	5
6	K9DXJ0_9BURK	21	59%	0.56	PF01636	78.9	0 - (0)	?	- / 1 / 4	2
7	B4WZ99_9GAMM	21	52%	0.57	PF01636	-	0 - (0)	?	- / - / 5	0
8	J2XSJ3_9PSED	17	50%	0.54	PF01636	100.0	0 - (0)	?	- / - / 4	1
9	F5YRU0_MYCSD	22	49%	0.57	-	100.0	0 - (0)	?	- / 1 / 9	2
10	I9W4E7_9RALS	17	45%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
11	V4IJZ3_9ACTN	20	43%	0.23	-	68.4	0 - (0)	?	- / - / 5	1
12	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
13	E9F776_METRA	63	42%	0.40	PF00106	98.1	0 - (0)	?	10 / 33 / 9	3
14	A6FXA8_9DELT	59	41%	0.28	PF00202	85.9	0 - (0)	?	- / - / 45	11
15	K6XNV5_9ALTE	36	41%	0.28	PF00202	96.3	0 - (0)	?	- / - / 21	3
16	A4W9L8_ENT38	20	40%	0.57	PF01636	-	0 - (0)	?	- / - / 3	0
17	N9AF92_9GAMM	19	39%	0.46	PF01636	100.0	0 - (0)	?	- / - / 2	1
18	KHSE_HERAR	14	38%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
19	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
20	S2YZI8_9CORY	17	38%	0.48	PF01636	61.5	0 - (0)	?	- / - / 5	1
21	F2K2W1_MARM1	17	38%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
22	I3DZX0_BACMT	18	37%	0.50	PF01636	-	0 - (0)	?	- / - / 2	0
23	M0CX78_9EURY	15	37%	0.12	-	-	0 - (0)	?	- / - / -	0
24	G2J9H1_9BURK	15	37%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
25	B7JCH6_ECOLX	18	36%	0.46	PF01636	-	0 - (0)	?	- / - / 5	0
26	T5L6G6_9MICO	18	36%	0.52	PF01636	-	0 - (0)	?	- / - / -	0
27	A8LBX6_FRASN	23	36%	0.29	PF02771	-	0 - (0)	?	1 / 6 / -	0
28	A4BIV1_9GAMM	21	36%	0.51	PF01636	-	0 - (0)	?	- / - / 5	0
29	M2YHJ7_PSEFD	18	36%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
30	Q70KE3_MICEC	18	35%	0.39	PF01636	100.0	0 - (0)	?	- / - / 1	1
31	K9H3M2_9PROT	20	35%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
32	B5X3C6_SALSA	41	35%	0.20	PF00561	-	0 - (0)	?	- / - / 30	0
33	N8ZRE3_9GAMM	20	35%	0.55	PF01636	94.4	0 - (0)	?	- / 7 / 6	2
34	C5L1P2_PERM5	17	34%	0.15	PF01636	-	0 - (0)	?	- / - / 5	0
35	I1BMF0_RHIO9	20	34%	0.41	-	100.0	0 - (0)	?	- / 5 / 3	1
36	S7Q6Y1_GLOTA	19	34%	0.51	PF01636	-	0 - (0)	?	- / - / -	0
37	J9Z0Z8_9PROT	20	34%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
38	D8SXP9_SELML	20	33%	0.48	-	-	0 - (0)	?	- / 5 / 6	0
39	N0E433_9MICO	13	33%	0.46	-	-	0 - (0)	?	- / - / 3	0
40	H5URQ5_9MICO	15	32%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
41	J0UKV3_ALCFA	11	32%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
42	E6S7B1_INTC7	17	32%	0.42	PF01636	-	0 - (0)	?	- / - / 1	0
43	I0V2R5_9PSEU	4	32%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
44	J2SQH9_9PSED	18	32%	0.52	PF01636	-	0 - (0)	?	- / - / -	0
45	R6BBM7_9CLOT	17	32%	0.29	PF12848	-	0 - (0)	?	- / - / 2	0
46	M8A5X5_TRIUA	35	32%	0.39	-	-	0 - (0)	?	- / 8 / 13	0
47	A6CIE6_9BACI	29	31%	0.48	PF01636	-	0 - (0)	?	- / - / 10	0
48	Q091V1_STIAD	35	31%	0.13	PF05191	100.0	0 - (0)	?	9 / 10 / 7	1
49	F8JLQ4_STREN	13	31%	0.34	PF03109	-	0 - (0)	?	- / - / -	0
50	D3QBL2_STANL	10	31%	0.23	PF01636	-	0 - (0)	?	- / - / 6	0

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