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	F8FI03_PAEMK	15	25%	0.26	PF01636	-	0 - (0)	?	- / - / -	0
2	B9JPT8_AGRRK	20	22%	0.32	PF01636	-	0 - (0)	?	- / - / 3	0
3	S3INB4_BACCE	18	17%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
4	D3D0J2_9ACTN	14	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
5	D1YWE3_METPS	18	22%	0.29	PF01636	-	0 - (0)	?	- / - / 4	0
6	S2YZI8_9CORY	17	38%	0.48	PF01636	61.5	0 - (0)	?	- / - / 5	1
7	L0ISJ1_9MYCO	18	27%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
8	D7WCG9_9CORY	10	15%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
9	E0RY10_BUTPB	21	42%	0.62	PF01636	100.0	0 - (0)	?	- / - / 1	1
10	S3CRC1_GLAL2	17	20%	0.20	PF01636	-	0 - (0)	?	- / - / 1	0
11	A0BI55_PARTE	28	38%	0.22	PF02771	87.2	0 - (0)	?	5 / 8 / 3	2
12	N4WMQ4_9BACI	20	23%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
13	C7NMJ1_HALUD	21	18%	0.29	PF01636	-	0 - (0)	?	- / - / 2	0
14	C5L1P2_PERM5	17	34%	0.15	PF01636	-	0 - (0)	?	- / - / 5	0
15	G8PTR3_PSEUV	14	25%	0.49	-	-	0 - (0)	?	- / - / 1	0
16	Q08P17_STIAD	19	30%	0.48	PF01636	-	0 - (0)	?	- / - / -	0
17	G2J9H1_9BURK	15	37%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
18	U1LIR1_9BACL	11	28%	0.22	PF01636	-	0 - (0)	?	- / - / -	0
19	J0VAV1_RHIL1	12	26%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
20	KHYB_ECOLX	19	100%	0.51	PF01636	-	0 - (0)	?	- / - / 12	0
21	D2PKQ6_KRIFD	15	19%	0.39	PF01636	-	0 - (0)	?	- / 1 / 1	0
22	Q6AJ11_DESPS	16	24%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
23	A8LBX6_FRASN	23	36%	0.29	PF02771	-	0 - (0)	?	1 / 6 / -	0
24	A9KMG0_LACP7	16	22%	0.44	PF01636	-	0 - (0)	?	- / - / 2	0
25	Q21D31_RHOPB	13	20%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
26	J3HX86_9BRAD	15	18%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
27	Q5WLG3_BACSK	14	14%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
28	M7NF34_9BACL	11	19%	0.13	PF01636	-	0 - (0)	?	- / - / -	0
29	A6FXA8_9DELT	59	41%	0.28	PF00202	85.9	0 - (0)	?	- / - / 45	11
30	S3N2U0_PSESY	19	18%	0.31	PF01636	-	0 - (0)	?	- / - / -	0
31	H3SQ70_9BACL	15	27%	0.46	PF01636	-	0 - (0)	?	- / - / -	0
32	F9PRW1_9FIRM	16	22%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
33	D1A4X4_THECD	18	22%	0.29	PF01636	-	0 - (0)	?	- / - / 3	0
34	E9UVR9_9ACTN	14	18%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
35	C5AGS1_BURGB	18	17%	0.37	PF01636	-	0 - (0)	?	- / - / 1	0
36	Q5WC41_BACSK	17	24%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
37	D5V1R1_ARCNC	19	26%	0.45	PF01636	-	0 - (0)	?	- / - / 4	0
38	H2JTW9_STRHJ	7	25%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
39	U7FR36_9RHOB	15	20%	0.20	PF01636	-	0 - (0)	?	- / - / -	0
40	G8NX09_GRAMM	15	24%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
41	J2XSJ3_9PSED	17	50%	0.54	PF01636	100.0	0 - (0)	?	- / - / 4	1
42	N9AF92_9GAMM	19	39%	0.46	PF01636	100.0	0 - (0)	?	- / - / 2	1
43	A3TLW1_9MICO	17	20%	0.44	PF01636	-	0 - (0)	?	- / - / 2	0
44	D6TP58_9CHLR	16	24%	0.39	PF01636	-	0 - (0)	?	- / - / 6	0
45	E8U5C6_DEIML	19	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
46	R0EPV0_CAUVI	19	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
47	M1P5H5_9CORY	13	22%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
48	K5XP12_9PROT	15	25%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
49	J0VYS4_RHILT	8	23%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
50	Q0FV55_PELBH	13	18%	0.33	PF01636	-	0 - (0)	?	- / - / 1	0

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