3DLigandSite

Structural Bioinformatics Group

Division of Molecular Biosciences
Faculty of Natural Sciences

3DLigandSite -Ligand binding site prediction Server

3DLigandSite Results

Submission Successful - Job-id: example3 Current Status: STATUS:finished

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you can also view your job's progress and results on this page It will refresh every 30 second until the job is completed
You can bookmark this page: http://www.sbg.bio.imperial.ac.uk/3dligandsite/3dligand_report.cgi?jobid=example3

Please cite: Wass, M.N. and Sternberg, M.J. (2009) Prediction of ligand binding sites using homologous structures and conservation at CASP8, Proteins, 77 Suppl 9:147-51. PubMed

Submission Details
Email:	mw3@ic.ac.uk
Unique Job identifier:	example3
Description:	T0396 example
Date:	Sat Feb 6 17:22:51 GMT 2010
Submission Type:	sequence
Query Seq:	GSMLHWGPKYWRSLHLYAIFFSDAPSWKEKYEAIQWILNFIESLPCTRCQ HHAFSYLTKNPLTLNNSEDFQYWTFAFHNNVNNRLNKKIISWSEYKNIYE QSILK

Structural Model
Phyre job:	example3
Phyre template:	c2hj3B_
Phyre e-value:	2.718231e-18
Structural Search confidence data from search of structural library with Mammoth
Average lnE:	14.42
Maximum LnE:	14.42
Min LnE:	14.42

Ligand Clusters Identified Note prediction based on first cluster Click on other clusters to view the potential sites associated with them
			MAMMOTH Scores
Cluster	Ligands	Structures	Av	min	max
1	6	6	14.4	14.4	14.4
2	6	6	14.4	14.4	14.4

Predicted Binding Site
Residue	Amino acid	contact	av distance	JS divergence
3	MET	6	0.11	0.00
4	LEU	6	0.00	0.21
7	GLY	6	0.04	0.54
8	PRO	6	0.34	0.38
10	TYR	6	0.19	0.26
11	TRP	6	0.00	0.89
15	HIS	6	0.02	0.84
40	PHE	6	0.00	0.39
44	LEU	6	0.18	0.58
48	ARG	2	0.96	0.20
49	CYS	6	0.00	0.81
52	HIS	6	0.00	0.56
53	ALA	3	0.84	0.55
75	PHE	6	0.06	0.61
77	PHE	0	-	0.24
78	HIS	6	0.00	0.86
79	ASN	6	0.00	0.81
81	VAL	6	0.29	0.67
82	ASN	6	0.00	0.75
85	LEU	6	0.09	0.57
87	LYS	6	0.00	0.43
88	LYS	1	0.98	0.35
90	ILE	6	0.00	0.00
92	TRP	6	0.27	0.00
95	TYR	5	0.63	0.00
98	ILE	6	0.23	0.00
99	TYR	6	0.00	0.00

Heterogens present in Predicted Binding Site
Heterogen	Count	source structures
FAD	6	3gwn_A,3gwl_A,2hj3_B,1oqc_D,1jra_D, 1jr8_A

Structural View of Prediction

Display Modification

Whole protein

Predicted residues

Heterogens

View

Prediction colour legend: Other residues Predicted Binding Site

Conservation Score Colour legend: 0-0.15 0.16-0.30 0.31-0.40 0.41-0.50
0.51-0.60 0.61-0.70 0.71-0.80 0.81-1.00

Mark Wass