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]
50	N0E4S8_9MICO	11	28%	0.28	PF01636	-	0 - (0)	?	- / - / -	0
51	M2YHJ7_PSEFD	18	36%	0.56	PF01636	-	0 - (0)	?	- / - / -	0
52	D2PYS6_KRIFD	21	20%	0.35	PF01636	-	0 - (0)	?	- / - / 4	0
53	K2E0C8_9BACT	15	22%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
54	V5HZI6_BYSSN	5	15%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
55	M4U5D4_9GAMM	15	21%	0.47	PF01636	-	0 - (0)	?	- / - / -	0
56	I0V2R5_9PSEU	4	32%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
57	U1LIR1_9BACL	11	28%	0.22	PF01636	-	0 - (0)	?	- / - / -	0
58	R6BBM7_9CLOT	17	32%	0.29	PF12848	-	0 - (0)	?	- / - / 2	0
59	C2YU92_BACCE	15	26%	0.40	PF01636	-	0 - (0)	?	- / - / 4	0
60	U2FGQ1_9BACT	14	25%	0.37	PF01636	-	0 - (0)	?	- / - / -	0
61	L8LWE4_9CYAN	17	23%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
62	B2TNJ0_CLOBB	11	24%	0.48	PF01636	-	0 - (0)	?	- / - / 5	0
63	E6WJV6_PANSA	18	26%	0.50	-	-	0 - (0)	?	- / - / 1	0
64	M0CX78_9EURY	15	37%	0.12	-	-	0 - (0)	?	- / - / -	0
65	B4WZ99_9GAMM	21	52%	0.57	PF01636	-	0 - (0)	?	- / - / 5	0
66	A4W9L8_ENT38	20	40%	0.57	PF01636	-	0 - (0)	?	- / - / 3	0
67	K0K2H0_SACES	16	21%	0.25	PF01636	-	0 - (0)	?	- / - / -	0
68	L9VGP7_9EURY	14	23%	0.27	PF01636	-	0 - (0)	?	- / - / -	0
69	A3SHE0_ROSNI	19	18%	0.27	PF01636	-	0 - (0)	?	- / - / 2	0
70	K0UYZ5_MYCVA	16	22%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
71	G8PNP4_PSEUV	17	23%	0.34	PF01636	-	0 - (0)	?	- / - / -	0
72	L1MEV9_9CORY	9	15%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
73	K7QWY9_THEOS	19	25%	0.46	PF01636	-	0 - (0)	?	- / - / -	0
74	B5X3C6_SALSA	41	35%	0.20	PF00561	-	0 - (0)	?	- / - / 30	0
75	I8QJX0_9ACTN	17	23%	0.30	PF01636	-	0 - (0)	?	- / - / -	0
76	A4BF35_9GAMM	23	20%	0.33	PF01636	-	0 - (0)	?	- / - / 8	0
77	M8A5X5_TRIUA	35	32%	0.39	-	-	0 - (0)	?	- / 8 / 13	0
78	R7ISX0_9CLOT	8	16%	0.23	PF01636	-	0 - (0)	?	- / - / -	0
79	Q48AV8_COLP3	18	18%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
80	G9BAQ3_9ARCH	14	24%	0.32	PF01636	-	0 - (0)	?	- / - / -	0
81	D2Q2Q9_KRIFD	14	23%	0.51	PF01636	-	0 - (0)	?	- / - / 10	0
82	U7GLX2_9RHOB	18	27%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
83	V4MY43_9CAUL	17	23%	0.33	PF01636	-	0 - (0)	?	- / - / -	0
84	S3INB4_BACCE	18	17%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
85	A6FXB4_9DELT	18	21%	0.39	PF01636	-	0 - (0)	?	- / - / 1	0
86	D2PS12_KRIFD	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / 3	0
87	Q1N6U9_9GAMM	12	24%	0.39	PF01636	-	0 - (0)	?	- / - / -	0
88	M3VFL7_9ACTN	17	26%	0.33	PF01636	-	0 - (0)	?	- / - / -	0
89	Q4FPZ4_PSYA2	12	25%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
90	K2BCP9_9BACT	16	19%	0.36	PF01636	-	0 - (0)	?	- / - / -	0
91	K2DLA7_9BACT	12	21%	0.38	PF01636	-	0 - (0)	?	- / - / -	0
92	D3QBL2_STANL	10	31%	0.23	PF01636	-	0 - (0)	?	- / - / 6	0
93	Q53826_STRMP	3	26%	0.42	-	-	0 - (0)	?	- / - / -	0
94	U2D0X0_9CLOT	20	21%	0.40	PF01636	-	0 - (0)	?	- / - / -	0
95	R7XWV2_9ACTN	20	20%	0.29	PF01636	-	0 - (0)	?	- / - / -	0
96	B4D9C8_9BACT	17	22%	0.26	PF01636	-	0 - (0)	?	- / - / 5	0
97	O61882_CAEEL	18	16%	0.21	PF01636	-	0 - (0)	?	- / - / -	0
98	F8KWK6_PARAV	15	22%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
99	A9GMF3_SORC5	21	19%	0.23	PF01636	-	0 - (0)	?	- / - / 3	0
100	Q1J3L5_DEIGD	19	23%	0.34	PF01636	-	0 - (0)	?	- / - / -	0

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