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	O68183_ENTCA	92	100%	0.66	PF01636	79.1	0 - (0)	?	- / 4 / 84	8
2	Q93ET9_ECOLX	72	99%	0.53	PF01636	81.4	0 - (0)	?	- / 6 / 64	5
3	E9F776_METRA	63	42%	0.40	PF00106	98.1	0 - (0)	?	10 / 33 / 9	3
4	A6FXA8_9DELT	59	41%	0.28	PF00202	85.9	0 - (0)	?	- / - / 45	11
5	B5X3C6_SALSA	41	35%	0.20	PF00561	-	0 - (0)	?	- / - / 30	0
6	K6XNV5_9ALTE	36	41%	0.28	PF00202	96.3	0 - (0)	?	- / - / 21	3
7	Q091V1_STIAD	35	31%	0.13	PF05191	100.0	0 - (0)	?	9 / 10 / 7	1
8	M8A5X5_TRIUA	35	32%	0.39	-	-	0 - (0)	?	- / 8 / 13	0
9	A6CIE6_9BACI	29	31%	0.48	PF01636	-	0 - (0)	?	- / - / 10	0
10	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
11	A8LBX6_FRASN	23	36%	0.29	PF02771	-	0 - (0)	?	1 / 6 / -	0
12	A4BF35_9GAMM	23	20%	0.33	PF01636	-	0 - (0)	?	- / - / 8	0
13	F5YRU0_MYCSD	22	49%	0.57	-	100.0	0 - (0)	?	- / 1 / 9	2
14	A4BIV1_9GAMM	21	36%	0.51	PF01636	-	0 - (0)	?	- / - / 5	0
15	C7NMJ1_HALUD	21	18%	0.29	PF01636	-	0 - (0)	?	- / - / 2	0
16	A9GR62_SORC5	21	31%	0.41	PF01636	-	0 - (0)	?	- / - / 4	0
17	A9GMF3_SORC5	21	19%	0.23	PF01636	-	0 - (0)	?	- / - / 3	0
18	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
19	B4WZ99_9GAMM	21	52%	0.57	PF01636	-	0 - (0)	?	- / - / 5	0
20	D2PYS6_KRIFD	21	20%	0.35	PF01636	-	0 - (0)	?	- / - / 4	0
21	B7CE77_9FIRM	21	29%	0.36	PF01636	-	0 - (0)	?	- / 3 / 6	0
22	K9DXJ0_9BURK	21	59%	0.56	PF01636	78.9	0 - (0)	?	- / 1 / 4	2
23	E8M2R7_9VIBR	20	19%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
24	F7Q224_9BACT	20	24%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
25	Q01SN1_SOLUE	20	22%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
26	K9H3M2_9PROT	20	35%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
27	B9JPT8_AGRRK	20	22%	0.32	PF01636	-	0 - (0)	?	- / - / 3	0
28	I2JNQ5_9GAMM	20	25%	0.41	PF01636	-	0 - (0)	?	- / - / 1	0
29	J9Z0Z8_9PROT	20	34%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
30	A3TRE0_9MICO	20	21%	0.33	PF01636	-	0 - (0)	?	- / - / 4	0
31	N8ZRE3_9GAMM	20	35%	0.55	PF01636	94.4	0 - (0)	?	- / 7 / 6	2
32	A4W9L8_ENT38	20	40%	0.57	PF01636	-	0 - (0)	?	- / - / 3	0
33	D5ZQ68_STRVD	20	20%	0.37	PF01636	-	0 - (0)	?	- / - / 3	0
34	A4A2H0_9PLAN	20	18%	0.29	PF01636	-	0 - (0)	?	- / - / 3	0
35	D8SXP9_SELML	20	33%	0.48	-	-	0 - (0)	?	- / 5 / 6	0
36	R7XWV2_9ACTN	20	20%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
37	O06916_LEGPN	20	100%	0.56	PF01636	88.6	0 - (0)	?	- / - / 3	3
38	N4WMQ4_9BACI	20	23%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
39	U2D0X0_9CLOT	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
40	B6BH72_SULGG	20	23%	0.47	PF01636	-	0 - (0)	?	- / - / 7	0
41	S7V9G1_9BACT	20	31%	0.40	PF01636	80.7	0 - (0)	?	- / 4 / 6	6
42	Q05TY0_9SYNE	20	20%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
43	A9NGK0_ACHLI	20	30%	0.48	PF01636	-	0 - (0)	?	- / 2 / 4	0
44	V4IJZ3_9ACTN	20	43%	0.23	-	68.4	0 - (0)	?	- / - / 5	1
45	A1T6B2_MYCVP	20	21%	0.39	PF01636	-	0 - (0)	?	- / - / 3	0
46	D2PS12_KRIFD	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / 3	0
47	I1BMF0_RHIO9	20	34%	0.41	-	100.0	0 - (0)	?	- / 5 / 3	1
48	C6DKR9_PECCP	20	18%	0.44	PF01636	-	0 - (0)	?	- / 1 / 1	0
49	D3E974_GEOS4	20	18%	0.30	PF01636	-	0 - (0)	?	- / - / 5	0
50	A5ELQ6_BRASB	20	21%	0.27	PF01636	-	0 - (0)	?	- / - / 7	0

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