I-TASSER results

Input Sequence in FASTA format

>protein (71 residues)
MAEDVRAEIVASVLEVVVNEGDQIDKGDVVVLLESMKMEIPVLAEAAGTVSKVAVSVGDV
IQAGDLIAVIS

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MAEDVRAEIVASVLEVVVNEGDQIDKGDVVVLLESMKMEIPVLAEAAGTVSKVAVSVGDVIQAGDLIAVIS
Prediction	CCCCCCCCCCCEEEEEEHCCCEEHCCCCEEEEEEHCCCCCEEHCCCCCEEEEEEHCCCEHCCCCEEEEEHC
Conf.Score	99766678898899999579888679958999986478656757889889899858987678986899989
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MAEDVRAEIVASVLEVVVNEGDQIDKGDVVVLLESMKMEIPVLAEAAGTVSKVAVSVGDVIQAGDLIAVIS
Prediction	86751504233302403054455055423000000131435140445030440305445505542200307
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Normalized B-facotr

(B-factor is a value to indicate the extent of the inherent thermal mobility of residues/atoms in proteins. In I-TASSER, this value is deduced from threading template proteins from the PDB in combination with the sequence profiles derived from sequence databases. The reported B-factor profile in the figure below corresponds to the normalized B-factor of the target protein, defined by B=(B'-u)/s, where B' is the raw B-factor value, u and s are respectively the mean and standard deviation of the raw B-factors along the sequence. (Click here to read more about predicted normalized B-factor)

Top 10 threading templates used by I-TASSER

Rank

PDB
Hit

Iden1

Iden2

Cov

Norm.
Zscore

Download
Align.

                  20                  40                  60

                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCCEEEEEEHCCCEEHCCCCEEEEEEHCCCCCEEHCCCCCEEEEEEHCCCEHCCCCEEEEEHC
MAEDVRAEIVASVLEVVVNEGDQIDKGDVVVLLESMKMEIPVLAEAAGTVSKVAVSVGDVIQAGDLIAVIS

4qshA3

0.42

1.00

2.88

MUSTER

NPEHVGATMTGSVIQVVVKKGDSVKKGDPLLITEAMKMETTIQAPFDGEVSSIYVSDGDTIESGDLLIEVN

2evbA

0.28

1.00

6.81

dPPAS

SENVVSAPMPGKVLRVLVRVGDRVRVGQGLLVLEAMKMENEIPSPRDGVVKRILVKEGEAVDTGQPLIELG

2evbA

0.28

1.00

5.23

wdPPAS

SENVVSAPMPGKVLRVLVRVGDRVRVGQGLLVLEAMKMENEIPSPRDGVVKRILVKEGEAVDTGQPLIELG

2evbA

0.28

1.00

4.25

wMUSTER

SENVVSAPMPGKVLRVLVRVGDRVRVGQGLLVLEAMKMENEIPSPRDGVVKRILVKEGEAVDTGQPLIELG

3u9sA2

0.29

0.28

0.97

3.96

wPPAS

--GGLSAPMNGSIVRVLVEPGQTVEAGATLVVLEAMKMEHSIRAPHAGVVKALYCSEGELVEEGTPLVELD

2evbA

0.28

1.00

6.99

dPPAS2

SENVVSAPMPGKVLRVLVRVGDRVRVGQGLLVLEAMKMENEIPSPRDGVVKRILVKEGEAVDTGQPLIELG

3u9sA2

0.29

0.28

0.97

4.21

PPAS

--GGLSAPMNGSIVRVLVEPGQTVEAGATLVVLEAMKMEHSIRAPHAGVVKALYCSEGELVEEGTPLVELD

2evbA

0.28

1.00

5.22

Env-PPAS

SENVVSAPMPGKVLRVLVRVGDRVRVGQGLLVLEAMKMENEIPSPRDGVVKRILVKEGEAVDTGQPLIELG

2evbA

0.28

1.00

2.86

MUSTER

SENVVSAPMPGKVLRVLVRVGDRVRVGQGLLVLEAMKMENEIPSPRDGVVKRILVKEGEAVDTGQPLIELG

2b8fA

0.41

0.39

0.96

6.66

dPPAS

---TVSIQMAGNLWKVHVKAGDQIEKGQEVAILESMKMEIPIVADRSGIVKEVKKKEGDFVNEGDVLLELS

(a)	Iden1 is the number of template residues identical to query divided by number of aligned residues.
(b)	Iden2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment.
(e)	Download Align. list the threading program used to identify the template provide the 3D structure of aligned regions of threading templates.

Top 1 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)

More about C-score

Local structure accuracy of first model

Download Model 1

C-score=1.73

Estimated TM-score = 0.96±0.05

Estimated RMSD = 0.5±0.5Å

Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)

Top 10 Identified stuctural analogs in PDB

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov
1	3bg5A	0.899	1.19	0.324	1.000
2	2b8fA	0.850	1.09	0.412	0.958
3	1iyuA	0.842	1.32	0.357	0.986
4	2k32A	0.836	1.38	0.171	0.986
5	3h9tB3	0.820	1.62	0.200	0.986
6	1ghkA	0.765	1.77	0.257	0.986
7	1hpcA	0.749	2.04	0.186	0.986
8	1k8mA	0.697	2.35	0.197	1.000
9	1labA	0.694	2.26	0.203	0.972
10	1gleF	0.673	2.57	0.143	0.887

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)

Ligand binding sites

Rank	C-score	Cluster size	PDB Hit	Lig Name	Download Complex	Ligand Binding Site Residues
1	0.14	4	3n6rG	BTI	Rep, Mult	36,37
2	0.10	3	3udgA	NUC	Rep, Mult	12,14,15,34,36,37,39,58
3	0.09	3	1v1qA	CYS	Rep, Mult	14,15,32,39
4	0.08	4	4nvyL	III	Rep, Mult	10,12,34,35,37,58,60
5	0.06	3	2v467	III	Rep, Mult	7,8,42,64
6	0.04	2	3ho8B	COA	Rep, Mult	61,62,65,67
7	0.04	2	4ujkD	MG	Rep, Mult	34,39
8	0.02	1	2yu91	III	Rep, Mult	39,40,41,42,43,44,45
9	0.02	1	1hnz4	III	Rep, Mult	16,17,24,25,27,28,29,43,44
10	0.02	1	2k33A	UUU	Rep, Mult	25,26,27,29,31,64,67,70
11	0.02	1	5c9pA	FUC	Rep, Mult	10,11,35,36,40
12	0.02	1	3v2f0	MG	Rep, Mult	20,53

	Download the all possible binding 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 name of possible binding ligand. Click the 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.

Enzyme Commission (EC) numbers and active sites

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov	EC Number	Active Site Residues
1	0.352	1iyuA	0.842	1.32	0.357	0.986	2.3.1.12	18,33,53,67
2	0.264	1lacA	0.725	2.07	0.203	0.972	2.3.1.12	18
3	0.060	1ug9A	0.499	2.98	0.085	0.831	3.2.1.70	NA
4	0.060	1ynnD	0.609	2.69	0.164	0.859	2.7.7.6	44,54
5	0.060	2ow6A	0.471	2.92	0.035	0.803	3.2.1.114	NA
6	0.060	3e9hA	0.487	3.16	0.046	0.732	6.1.1.6	NA
7	0.060	3eqlD	0.603	2.68	0.213	0.831	2.7.7.6	NA
8	0.060	1f8rA	0.466	3.36	0.271	0.732	1.4.3.2	NA
9	0.060	1gawB	0.319	3.96	0.057	0.634	1.18.1.2	NA
10	0.060	1ghkA	0.765	1.77	0.257	0.986	2.3.1.61	7,34,42,44
11	0.060	1jrpB	0.443	2.97	0.080	0.676	1.17.1.4	64
12	0.060	1i8qA	0.481	3.29	0.066	0.831	4.2.2.1	51
13	0.060	1sobA	0.247	3.80	0.135	0.493	3.1.31.1	67
14	0.060	1reoA	0.404	3.84	0.113	0.775	1.4.3.2	NA
15	0.060	1f1sA	0.463	3.71	0.048	0.859	4.2.2.1	NA
16	0.060	1ojnA	0.474	3.59	0.078	0.845	4.2.2.1	NA
17	0.060	1qfyA	0.456	3.38	0.048	0.690	1.18.1.2	NA
18	0.060	1jqjA	0.426	3.94	0.082	0.817	2.7.7.7	33,64
19	0.060	3e9iA	0.480	3.21	0.046	0.732	6.1.1.6	7
20	0.060	1ynnJ	0.533	3.01	0.133	0.831	2.7.7.6	18,61
21	0.060	3f2bA	0.486	3.27	0.088	0.761	2.7.7.7	44

(a)	Cscore^EC is the confidence score for the EC number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	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.

Gene Ontology (GO) terms

Rank	Cscore^GO	TM-score	RMSD^a	IDEN^a	Cov	PDB Hit	Associated GO Terms
Homologous GO templates in PDB
0	0.45	0.452	1.30	0.23	0.49	2jkuA	GO:0000166 GO:0003824 GO:0004075 GO:0004658 GO:0005524 GO:0005739 GO:0005759 GO:0005829 GO:0006768 GO:0009374 GO:0016874 GO:0019626 GO:0019899 GO:0046872
1	0.44	0.902	1.26	0.24	1.00	2ejmA	GO:0000166 GO:0002169 GO:0003824 GO:0004075 GO:0004485 GO:0005524 GO:0005739 GO:0005743 GO:0005759 GO:0005829 GO:0006552 GO:0006768 GO:0009083 GO:0009374 GO:0016874 GO:0046872 GO:0051291
2	0.39	0.842	1.32	0.36	0.99	1iyuA	GO:0004742 GO:0006096 GO:0008152 GO:0016740 GO:0016746 GO:0045254
3	0.37	0.753	2.26	0.33	0.99	1o78A	GO:0016740 GO:0047154
4	0.36	0.879	1.52	0.24	1.00	4tkoB	GO:0006855 GO:0009306 GO:0015238 GO:0016020 GO:0016021
5	0.35	0.851	1.43	0.23	1.00	2dncA	GO:0005739 GO:0005759 GO:0006090 GO:0008152 GO:0010510 GO:0016746 GO:0034604 GO:0045254 GO:0046487 GO:0061732
6	0.34	0.453	1.99	0.11	0.52	4l8jA	GO:0016020 GO:0055085
7	0.33	0.844	1.81	0.20	1.00	3fppB	GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0019898 GO:0022891 GO:0042802 GO:0046618 GO:0046677 GO:0055085
8	0.31	0.847	1.36	0.26	0.99	1a6xA	GO:0003989 GO:0005737 GO:0005829 GO:0006629 GO:0006631 GO:0006633 GO:0009317 GO:0009374
9	0.29	0.781	1.70	0.26	0.99	1ghjA	GO:0004149 GO:0006099 GO:0008152 GO:0016740 GO:0016746 GO:0033512 GO:0045252
10	0.26	0.837	1.79	0.23	1.00	4dk1B	GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0016020 GO:0031226 GO:0042802 GO:0046677 GO:0055085
11	0.24	0.843	1.50	0.20	1.00	2dneA	GO:0004742 GO:0005739 GO:0005759 GO:0005967 GO:0005975 GO:0006006 GO:0006086 GO:0006090 GO:0006099 GO:0008152 GO:0010510 GO:0016740 GO:0016746 GO:0030431 GO:0034604 GO:0043209 GO:0045254 GO:0046487
12	0.23	0.899	1.11	0.33	0.99	4rcnB	GO:0003824 GO:0004075 GO:0005524 GO:0016874 GO:0046872
13	0.23	0.931	1.32	0.25	1.00	3n6rA	GO:0003824 GO:0004075 GO:0004658 GO:0005524 GO:0016874 GO:0019541 GO:0046872
14	0.23	0.931	1.32	0.25	1.00	3n6rG	GO:0003824 GO:0004075 GO:0004658 GO:0005524 GO:0016874 GO:0019541 GO:0046872
15	0.22	0.697	2.35	0.20	1.00	1k8mA	GO:0005739 GO:0005759 GO:0005947 GO:0008152 GO:0009083 GO:0016740 GO:0016746 GO:0031625 GO:0042645 GO:0043754 GO:0046487
16	0.22	0.935	1.01	0.42	1.00	4qshC	GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
17	0.22	0.903	1.03	0.38	1.00	3va7A	GO:0000166 GO:0003824 GO:0004039 GO:0004075 GO:0004847 GO:0005524 GO:0005737 GO:0016874 GO:0043419 GO:0046872
18	0.21	0.909	1.13	0.32	1.00	3bg5B	GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
19	0.21	0.908	1.15	0.32	1.00	4hnvB	GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
20	0.21	0.911	1.03	0.33	0.99	4rcnA	GO:0003824 GO:0004075 GO:0005524 GO:0016874 GO:0046872
21	0.21	0.890	0.96	0.28	0.97	3u9sA	GO:0003824 GO:0004075 GO:0004485 GO:0005524 GO:0008300 GO:0046872 GO:1905202
22	0.21	0.899	1.19	0.32	1.00	3bg5A	GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
23	0.21	0.881	1.21	0.27	0.99	5csaA	GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0005737 GO:0005783 GO:0005789 GO:0006606 GO:0006629 GO:0006631 GO:0006633 GO:0006998 GO:0008152 GO:0016020 GO:0016874 GO:0042759 GO:0046872 GO:2001295
24	0.20	0.686	2.34	0.19	0.99	2l5tA	GO:0008152 GO:0016740 GO:0016746 GO:0042802
25	0.19	0.836	1.38	0.17	0.99	2k32A	GO:0016020 GO:0055085
26	0.17	0.830	1.73	0.31	1.00	3bg3A	GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0005737 GO:0005739 GO:0005759 GO:0005829 GO:0006090 GO:0006094 GO:0006107 GO:0006629 GO:0006768 GO:0008152 GO:0009374 GO:0010629 GO:0016874 GO:0019074 GO:0031406 GO:0044791 GO:0044794 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0009374	GO:0004075	GO:0046872	GO:0005524	GO:0019899	GO:0004658	GO:0004485	GO:0004742	GO:0047154	GO:0015238
GO-Score	0.69	0.69	0.69	0.69	0.45	0.45	0.44	0.39	0.37	0.35
Biological Processes	GO:0006768	GO:0019626	GO:0051291	GO:0006552	GO:0009083	GO:0006096	GO:0009306	GO:0006855
GO-Score	0.69	0.45	0.44	0.44	0.44	0.39	0.35	0.35
Cellular Component	GO:0005759	GO:0005829	GO:0002169	GO:0005743	GO:0045254	GO:0016021
GO-Score	0.69	0.69	0.44	0.44	0.39	0.35

(a)	Cscore^GO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	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.
(f)	The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on Cscore^GO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Please cite the following articles when you use the I-TASSER server:
1.	J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2.	J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.	A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.	Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.

I-TASSER results for job id Rv3221c

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]