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COACH results for job QHD43418

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COACH Results

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Click to view	Rank	C-score	Cluster size	PDB Hit	Lig Name	Download Complex	Consensus Binding Residues
	1	0.12	110	1aijL	BPH	Rep, Mult	25,28,29,32,33
	2	0.12	122	3prqI	CLA	Rep, Mult	22,23,25,26,27,29,30,31
	3	0.09	93	1vf5F	PEPTIDE	Rep, Mult	27,31,32,34,35,38,39
	4	0.07	72	1pssL	BCL	Rep, Mult	18,21,22,25,26
	5	0.07	66	3wmnG	BCL	Rep, Mult	30,33,34,37,38,41
	6	0.05	52	3qksB	PEPTIDE	Rep, Mult	13,15,16,19,20
	7	0.03	28	5d56C	78M	Rep, Mult	37,38,41,42,44
	8	0.03	29	4xk89	CLA	Rep, Mult	18,19,22,23
	9	0.02	25	1typB	SPD	Rep, Mult	36,37,39,40
	10	0.01	11	3wmnL	BPH	Rep, Mult	23,26,27,30,31,73,75

	Download the residue-specific binding probability, which is estimated by SVM.
	Download the predicted bound ligands and detailed prediction summary.
	Download the templates clustering results.
(a)	C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the total number of templates in a cluster.
(c)	Lig Name is the name of possible binding ligand. Click the ligand name to view its information in the BioLiP database.
(d)	Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column. Mult is the complex structures with all potential binding ligands in the cluster.

TM-SITE Results

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Click to view	Rank	C-score^a	Cluster size^b	Rep Templ^c	Mult Templ^d	Ligands^e	Predicted binding site residues
	1	0.32	60	3prqI_BS01_CLA	Download	CLA(27),CRT(20),III(13),..	22,23,25,26,27,29,30,31
	2	0.31	45	1aijL_BS03_BPH	Download	CLA(21),III(15),BCL(9),..	25,28,29,32,33
	3	0.29	32	4y28B_BS06_CLA	Download	CLA(13),BCL(11),III(8),..	26,29,32,33,35,36
	4	0.27	35	2axtH_BS04_CLA	Download	CLA(16),CRT(14),III(5),..	19,22,23,26,27
	5	0.26	22	1typB_BS09_SPD	Download	III(12),BCL(5),FE(5),..	36,37,39,40

(a)	C-score is the confidence score of predicted binding site. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the number of templates in a cluster.
(c)	Rep Templ presents a representaive ligand-protein template from a cluster. The template names are: (PDBIDchain)_(BioLiP site #)_(Ligand ID). Click the corresponding template to download the structure.
(d)	Mult Templ provides all ligand-protein complex structures in a cluster, where each ligand is separated by "TER".
(e)	Ligands lists all ligands in a cluster. The numbers in the parentheses are the appearing times of the corresponding ligands. Click the ligand name to visualize its detailed information in BioLiP.

S-SITE Results

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Click to view	Rank	C-score^a	Cluster size^b	Templates^c	Ligands^d	Predicted binding site residues
	1	0.19	3	List	PEH(2),PGW(1)	24,27,28,31,32,35,36
	2	0.18	3	List	CLA(1),PL9(1),GSH(1)	8,17,20,23,24,38
	3	0.13	1	List	LPO(1)	8,9,10,16
	4	0.13	1	List	ACA(1)	48,51,52
	5	0.12	1	List	NUC(1)	62,63

(a)	C-score is the confidence score of predicted binding site. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the number of templates in a cluster.
(c)	Templates presents the list of templates in a cluster. The template names are: (PDBIDchain)_(BioLiP site #)_(Ligand ID). Click the corresponding template to search the BioLiP database. When the number of templates is >5, click "show all templates" to get the list of all templates in the cluster
(d)	Ligands lists ligands in a cluster. The numbers in the parentheses are the appearing times for the corresponding ligands. Click the ligand name to visualize its detailed information in BioLiP.

COFACTOR Results

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Click to view	Rank	C-score^a	PDB Hit	TM-score	RMSD^b	IDEN^c	Cov^d	BS-score^e	Lig. Name	Download Complex	Predicted binding site residues
	1	0.03	2wscB	0.560	3.29	0.101	0.920	0.85	CLA	Download	30,33,34,36,37,39,40
	2	0.02	4kt0B	0.565	3.10	0.043	0.920	1.29	CLA	Download	16,19,20,23,24
	3	0.02	2o01B	0.599	3.72	0.067	0.960	0.91	CLA	Download	31,35
	4	0.02	1jb0B	0.573	3.05	0.057	0.920	1.21	CLA	Download	16,19,20,24
	5	0.02	2wseB	0.561	3.28	0.101	0.920	1.02	CLA	Download	31,34,50

(a)	C-score is the confidence score of predicted binding site. C-score values range in between [0-1]; where a higher score indicates a more reliable prediction.
(b)	RMSD the RMSD between residues that are structurally aligned by TM-align.
(c)	IDEN is the percentage sequence identity in the structurally aligned region.
(d)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.
(e)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.

FINDSITE Results

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No binding site was predicted by FINDSITE.

ConCavity Results

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Click to view	Rank	C-score	Predicted binding residues
	1	0.10	31,35,38,42,50,51,52,55,59,74

Please cite the following articles when you use the COACH server:
1.	Jianyi Yang, Ambrish Roy and Yang Zhang, Protein-ligand binding site recognition using complementary binding-specific substructure comparison and sequence profile alignment, Bioinformatics, 29: 2588-2595 (2013) (download the PDF file)
2.	Jianyi Yang, Ambrish Roy and Yang Zhang, BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions., Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).