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	L8LWE4_9CYAN	17	23%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
2	A4BIV1_9GAMM	21	36%	0.51	PF01636	-	0 - (0)	?	- / - / 5	0
3	F5XQE5_MICPN	13	19%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
4	S3CRC1_GLAL2	17	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
5	G2GKJ7_9ACTN	12	30%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
6	A5EN54_BRASB	15	18%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
7	K0F1R0_9NOCA	18	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
8	K9EH06_9ACTO	10	22%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
9	N9W9J2_9SPHN	17	23%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
10	Q48AV8_COLP3	18	18%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
11	T0MA07_9EURY	14	29%	0.53	PF01636	-	0 - (0)	?	- / - / -	0
12	E3H6T6_ILYPC	10	25%	0.53	PF01636	-	0 - (0)	?	- / - / -	0
13	A0AWX6_ARTS2	10	20%	0.34	PF01636	-	0 - (0)	?	- / 1 / 7	0
14	G0SH97_CHATD	12	20%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
15	F5Y3R6_RAMTT	12	25%	0.42	PF01636	-	0 - (0)	?	- / - / -	0
16	K2FWB2_9BACT	17	20%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
17	I1BMF0_RHIO9	20	34%	0.41	-	100.0	0 - (0)	?	- / 5 / 3	1
18	F3MF80_9BACL	14	18%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
19	A3TRE0_9MICO	20	21%	0.33	PF01636	-	0 - (0)	?	- / - / 4	0
20	D2Q0R0_KRIFD	18	23%	0.45	PF01636	-	0 - (0)	?	- / - / 5	0
21	J2SQH9_9PSED	18	32%	0.52	PF01636	-	0 - (0)	?	- / - / -	0
22	D8SXP9_SELML	20	33%	0.48	-	-	0 - (0)	?	- / 5 / 6	0
23	A6CIE6_9BACI	29	31%	0.48	PF01636	-	0 - (0)	?	- / - / 10	0
24	A8LBX6_FRASN	23	36%	0.29	PF02771	-	0 - (0)	?	1 / 6 / -	0
25	R6HFK3_9CLOT	15	22%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
26	KHYB_ECOLX	19	100%	0.51	PF01636	-	0 - (0)	?	- / - / 12	0
27	H6BWA9_EXODN	16	20%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
28	K7QWY9_THEOS	19	25%	0.46	PF01636	-	0 - (0)	?	- / - / -	0
29	K9H3M2_9PROT	20	35%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
30	A6FXB4_9DELT	18	21%	0.39	PF01636	-	0 - (0)	?	- / - / 1	0
31	B4D7J5_9BACT	19	23%	0.37	PF01636	-	0 - (0)	?	- / 1 / 7	0
32	M0CX78_9EURY	15	37%	0.12	-	-	0 - (0)	?	- / - / -	0
33	A6G1I2_9DELT	18	24%	0.38	PF01636	-	0 - (0)	?	- / - / 6	0
34	C7NMJ1_HALUD	21	18%	0.29	PF01636	-	0 - (0)	?	- / - / 2	0
35	A6FEQ4_9GAMM	19	20%	0.42	PF01636	-	0 - (0)	?	- / 2 / 3	0
36	F6IEE3_9SPHN	16	25%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
37	D5V1R1_ARCNC	19	26%	0.45	PF01636	-	0 - (0)	?	- / - / 4	0
38	U1LIR1_9BACL	11	28%	0.22	PF01636	-	0 - (0)	?	- / - / -	0
39	A6FXA8_9DELT	59	41%	0.28	PF00202	85.9	0 - (0)	?	- / - / 45	11
40	B2UM73_AKKM8	13	23%	0.35	PF01636	-	0 - (0)	?	- / - / 3	0
41	Q091V1_STIAD	35	31%	0.13	PF05191	100.0	0 - (0)	?	9 / 10 / 7	1
42	K1E4J3_9MICO	11	20%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
43	K0UYZ5_MYCVA	16	22%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
44	M8A5X5_TRIUA	35	32%	0.39	-	-	0 - (0)	?	- / 8 / 13	0
45	D2Q2Q9_KRIFD	14	23%	0.51	PF01636	-	0 - (0)	?	- / - / 10	0
46	I0I791_CALAS	18	21%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
47	H0AB80_HALSG	13	24%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
48	R5SY67_9CLOT	14	24%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
49	A9NGK0_ACHLI	20	30%	0.48	PF01636	-	0 - (0)	?	- / 2 / 4	0
50	I8QJX0_9ACTN	17	23%	0.30	PF01636	-	0 - (0)	?	- / - / -	0

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