Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
APH2 (2019 - bacterial pathogens - focused screen of APH enzymes from selected human pathogens)
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 GNP - [nb=44] --> .....ONIC ACID-GUANYLATE ESTER ADP - [nb=22] --> ADENOSINE-5'-DIPHOSPHATE KAN - [nb=17] --> KANAMYCIN A AMP - [nb=11] --> ADENOSINE MONOPHOSPHATE EDO - [nb=9] --> 1,2-ETHANEDIOL GDP - [nb=9] --> GUANOSINE-5'-DIPHOSPHATE GMP - [nb=7] --> GUANOSINE NMY - [nb=6] --> NEOMYCIN BEZ - [nb=6] --> BENZOIC ACID GCP - [nb=4] --> .....ONIC ACID GUANYLATE ESTER PQ7 - [nb=4] --> .....L)BUTYL]BENZYL}PYRIDINIUM CKI - [nb=4] --> .....SOQUINOLINE-8-SULFONAMIDE ANP - [nb=4] --> .....ONIC ACID-ADENYLATE ESTER LLL - [nb=4] --> .....RAHYDRO-2H-PYRAN-3,5-DIOL 51G - [nb=4] --> gentamicin C1 ATP - [nb=3] --> ADENOSINE-5'-TRIPHOSPHATE PT3 - [nb=3] --> N-PROPYL-TARTRAMIC ACID NBR - [nb=3] --> .....-DIMETHYL-PYRIDIN-4-AMINE 84G - [nb=2] --> Arbekacin ADN - [nb=2] --> ADENOSINE UNL - [nb=1] --> UNKNOWN LIGAND LIV - [nb=1] --> .....YDRO-2H-PYRAN-3,4,5-TRIOL AKN - [nb=1] --> .....nyl-2-oxidanyl-butanamide ACY - [nb=1] --> ACETIC ACID HIS - [nb=1] --> HISTIDINE SRY - [nb=1] --> STREPTOMYCIN GOL - [nb=1] --> GLYCEROL	Targets for screening
	Sort by entries	[Nb of SA]	[Best Ident]	[Best Score]	Main Code	[Name]	[Number]	[Number]	Distribution of CDocking pKd	[Number]
1	LICA1_HAEIN_	19	31%	0.45	-	50.0	0 - (0)	?	- / - / 10	1
2	A5M7M3_STREE_	18	99%	0.54	PF01636	65.4	0 - (0)	?	- / - / 7	2
3	THIK_SALTY_	17	20%	0.34	PF01636	-	0 - (0)	?	- / - / 1	0
4	A6T7G5_KLEP7_	18	19%	0.45	PF01636	-	0 - (0)	?	- / - / 3	0
5	Q32A29_SHIDS_	20	99%	0.55	PF01636	-	0 - (0)	?	- / - / -	0
6	S3THP2_ACIBA_	18	27%	0.43	PF01636	-	0 - (0)	?	- / - / -	0
7	KHSE_PSEAE_	21	39%	0.52	PF01636	-	0 - (0)	?	- / - / 6	0
8	A6TG64_KLEP7_	20	81%	0.54	PF01636	-	0 - (0)	?	- / - / 1	0
9	A6TIY6_KLEP7_	22	34%	0.40	PF01636	-	0 - (0)	?	- / 3 / 7	0
10	Q5F650_NEIG1_	10	28%	0.43	PF01636	-	0 - (0)	?	- / - / 1	0
11	Q3Y248_ENTFC_	20	100%	0.84	PF01636	97.3	0 - (0)	?	- / 7 / 6	2
12	A6TJ01_KLEP7_	38	100%	0.62	PF01636	65.5	0 - (0)	?	- / 2 / 17	4
13	Q9I4B1_PSEAE_	9	24%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
14	THIK_ECOLI_	19	18%	0.42	PF01636	-	0 - (0)	?	- / - / -	0
15	THIK_SHIDS_	20	18%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
16	G8LJL9_ENTCL_	21	19%	0.48	PF01636	-	0 - (0)	?	- / - / 7	0
17	Q32FH6_SHIDS_	17	42%	0.55	PF01636	-	0 - (0)	?	- / - / -	0
18	Q7CQN8_SALTY_	17	40%	0.58	PF01636	-	0 - (0)	?	- / - / -	0
19	Q836S4_ENTFA_	16	16%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
20	Q9HWR2_PSEAE_	18	53%	0.44	PF01636	77.0	0 - (0)	?	- / 1 / 4	2
21	Q837Y4_ENTFA_	18	18%	0.35	PF01636	-	0 - (0)	?	- / - / -	0
22	G8LKL0_ENTCL_	20	43%	0.47	PF01636	100.0	0 - (0)	?	- / - / 3	1
23	Q2FXI1_STAA8_	18	22%	0.27	PF01636	-	0 - (0)	?	- / - / 1	0
24	Q3Y2Z0_ENTFC_	18	20%	0.41	PF01636	-	0 - (0)	?	- / - / -	0
25	Q9HV96_PSEAE_	9	18%	0.17	PF01636	-	0 - (0)	?	- / - / -	0
26	G8LDJ7_ENTCL_	7	19%	0.38	PF01636	-	0 - (0)	?	- / - / 1	0
27	YNIA_ECOLI_	19	42%	0.55	PF01636	-	0 - (0)	?	- / - / -	0
28	Q2FV31_STAA8_	18	31%	0.50	PF01636	-	0 - (0)	?	- / - / -	0
29	S3TEL8_ACIBA_	19	36%	0.47	PF01636	100.0	0 - (0)	?	- / - / 2	1
30	Q0WE80_YERPE_	21	42%	0.52	PF01636	-	0 - (0)	?	- / - / 2	0
31	A6TAJ2_KLEP7_	21	39%	0.55	PF01636	-	0 - (0)	?	- / - / 2	0
32	AACA_ENTFA_	82	100%	0.42	PF01636	72.4	0 - (0)	?	- / 51 / 27	12
33	Q3XZZ9_ENTFC_	18	33%	0.48	PF01636	-	0 - (0)	?	- / - / -	0
34	A5M6G4_STREE_	18	17%	0.42	PF01636	-	0 - (0)	?	- / - / 2	0
35	S3TB69_ACIBA_	19	33%	0.44	PF01636	-	0 - (0)	?	- / - / -	0
36	S3TE00_ACIBA_	15	31%	0.45	PF01636	-	0 - (0)	?	- / - / -	0
37	Q9I632_PSEAE_	18	43%	0.49	PF01636	-	0 - (0)	?	- / - / -	0
38	Q5F561_NEIG1_	17	39%	0.47	PF01636	-	0 - (0)	?	- / - / -	0
39	Q9I2R6_PSEAE_	17	34%	0.46	PF01636	-	0 - (0)	?	- / - / -	0
40	RDOA_SALTY_	17	86%	0.54	PF01636	-	0 - (0)	?	- / - / -	0
41	G8LLW6_ENTCL_	19	80%	0.53	PF01636	-	0 - (0)	?	- / - / 1	0

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