I-TASSER results

Input Sequence in FASTA format

>protein (118 residues)
MTVQNEPSAKTHGVILTEAAAAKAKSLLDQEGRDDLALRIAVQPGGCAGLRYNLFFDDRT
LDGDQTAEFGGVRLIVDRMSAPYVEGASIDFVDTIEKQGFTIDNPNATGSCACGDSFN

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MTVQNEPSAKTHGVILTEAAAAKAKSLLDQEGRDDLALRIAVQPGGCAGLRYNLFFDDRTLDGDQTAEFGGVRLIVDRMSAPYVEGASIDFVDTIEKQGFTIDNPNATGSCACGDSFN
Prediction	CCCCCCCCCCCCCEEHCHHHHHHHHHHHHHHCCCCCEEEEEHCCCCCCCEEEEEHCCCCCCCCCEEEEHCCEEEEHCHHHHHHHCCEEEEEEHCCCCCEEEEHCCCCCCCCCCCCCCC
Conf.Score	9888888888887675899999999999985999858999985998987567654456889996899859979998867888766869999856777758998898788889988899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MTVQNEPSAKTHGVILTEAAAAKAKSLLDQEGRDDLALRIAVQPGGCAGLRYNLFFDDRTLDGDQTAEFGGVRLIVDRMSAPYVEGASIDFVDTIEKQGFTIDNPNATGSCACGDSFN
Prediction	7456546645643040144016303500674756410000104442122131414237545531321446503010144035205403011355545550404035356614336338
	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                  80                 100

                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCCCCEEHCHHHHHHHHHHHHHHCCCCCEEEEEHCCCCCCCEEEEEHCCCCCCCCCEEEEHCCEEEEHCHHHHHHHCCEEEEEEHCCCCCEEEEHCCCCCCCCCCCCCCC
MTVQNEPSAKTHGVILTEAAAAKAKSLLDQEGRDDLALRIAVQPGGCAGLRYNLFFDDRTLDGDQTAEFGGVRLIVDRMSAPYVEGASIDFVDTIEKQGFTIDNPNATGSCACGDSFN

2apnA

0.42

0.41

0.96

4.47

MUSTER

MIDDM-----AVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2apnA

0.42

0.40

0.96

7.52

dPPAS

-----MIDDMAVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2apnA

0.42

0.41

0.96

6.29

wdPPAS

MIDDM-----AVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2apnA

0.42

0.40

0.95

5.12

wMUSTER

------IDDMAVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2apnA

0.42

0.41

0.96

5.33

wPPAS

MIDDM-----AVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2apnA

0.42

0.41

0.96

10.06

dPPAS2

MIDDM-----AVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2apnA

0.42

0.41

0.96

5.36

PPAS

MIDDM-----AVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2apnA

0.42

0.41

0.96

5.56

Env-PPAS

MIDDM-----AVPLTFTDAAANKVKSLISEEENTDLKLRVYITGGGCSGFQYGFTFDEKVNDGDLTIEKSGVQLVIDPMSLQYLIGGTVDYTEGLEGSRFTVNNPNATSTCGCGSSFS

2d2aA

0.32

0.31

0.96

4.34

MUSTER

----NPQDFAWQGLTLTPAAAIHIRELVAKQP-GMVGVRLGVKQTGCAGFGYVLDSVSEPDKDDLLFEHDGAKLFVPLQAMPFIDGTEVDFVREGLNQIFKFHNPKAQNECGCGESFG

2d2aA

0.32

0.31

0.96

7.45

dPPAS

----NPQDFAWQGLTLTPAAAIHIRELVAKQPG-MVGVRLGVKQTGCAGFGYVLDSVSEPDKDDLLFEHDGAKLFVPLQAMPFIDGTEVDFVREGLNQIFKFHNPKAQNECGCGESFG

(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 5 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=1.16

Estimated TM-score = 0.87±0.07

Estimated RMSD = 2.1±1.7Å

Download Model 2

C-score=-0.41

Download Model 3

C-score=-0.37

Download Model 4

C-score=-4.91

Download Model 5

C-score=1.13

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	2apnA	0.894	1.38	0.425	0.958
2	1nwbA	0.676	2.39	0.356	0.814
3	2d2aA	0.668	2.58	0.250	0.848
4	2k4zA	0.666	3.03	0.234	0.907
5	1x0gC	0.640	2.43	0.240	0.805
6	1r95A	0.632	2.68	0.263	0.805
7	2qgoA	0.508	3.07	0.081	0.703
8	2p2eA	0.498	3.08	0.092	0.703
9	1kfuL	0.459	4.42	0.088	0.848
10	2aj4A	0.459	3.94	0.034	0.712

(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	0.16	6	2vb6A	MG	Rep, Mult	17,88
2	0.09	2	1x0gC	FES	Rep, Mult	47,111,112,113,114,116
3	0.08	3	1kxrB	CA	Rep, Mult	84,85,86,103
4	0.06	2	2d2a1	III	Rep, Mult	52,53,54,55,56,96,97,98,99,100,101,102
5	0.04	1	1x0gB	FES	Rep, Mult	113,114,115
6	0.03	1	1zcmA	C1N	Rep, Mult	5,12,15,85,86,87,89
7	0.03	1	1oauO	III	Rep, Mult	89,100
8	0.03	1	1fe8A	FUC	Rep, Mult	23,24
9	0.03	1	3la2A	AKG	Rep, Mult	27,28,31
10	0.03	1	3pyoN	MG	Rep, Mult	17,21

	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	0.060	1m6hA	0.435	5.43	0.095	0.915	1.1.1.284,1.1.1.1	NA
2	0.060	1ogyI	0.399	5.12	0.043	0.737	1.7.99.4	NA
3	0.060	2uu7A	0.425	4.32	0.059	0.712	6.3.1.2	NA
4	0.060	1f8fA	0.433	5.21	0.044	0.873	1.1.1.90	NA
5	0.060	1kfxL	0.454	4.47	0.070	0.831	3.4.22.53	106
6	0.060	2aeyA	0.413	4.76	0.071	0.737	3.2.1.80	NA
7	0.060	1j3uA	0.424	4.31	0.056	0.737	4.3.1.1	NA
8	0.060	2wanA	0.419	4.44	0.064	0.703	3.2.1.41	NA
9	0.060	1lrwA	0.436	4.59	0.083	0.771	1.1.99.8	NA
10	0.060	1qwoA	0.431	4.79	0.095	0.746	3.1.3.8	NA
11	0.060	1w6sC	0.432	4.87	0.071	0.788	1.1.99.8	NA
12	0.060	2nqaB	0.394	4.36	0.085	0.695	3.4.22.53,3.4.22.52	106
13	0.060	1a4gA	0.418	4.43	0.090	0.712	3.2.1.18	NA
14	0.060	2ac1A	0.428	4.90	0.091	0.771	3.2.1.26	NA
15	0.060	2aryA	0.395	4.16	0.089	0.669	3.4.22.52	NA
16	0.060	1tllA	0.424	4.74	0.081	0.746	1.14.13.39	NA
17	0.060	3gseA	0.433	4.90	0.080	0.805	5.4.4.2	NA
18	0.060	2p0uA	0.414	5.05	0.050	0.797	2.3.1.74	NA
19	0.060	2aj4A	0.459	3.94	0.034	0.712	2.7.1.6	NA

(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	0.53	0.894	1.38	0.42	0.96	2apnA	GO:0005198 GO:0005506 GO:0005759 GO:0005829 GO:0006790 GO:0008198 GO:0016226 GO:0046872 GO:0051536 GO:0051537 GO:0051539 GO:0097428
1	0.39	0.676	2.39	0.36	0.81	1nwbA	GO:0005198 GO:0005759 GO:0006790 GO:0008198 GO:0016226 GO:0051536 GO:0051537 GO:0051539 GO:0097428
2	0.34	0.631	2.72	0.26	0.81	1r94A	GO:0005198 GO:0005506 GO:0005759 GO:0005829 GO:0006790 GO:0008198 GO:0016226 GO:0034986 GO:0046872 GO:0051536 GO:0051537 GO:0051539 GO:0097428
3	0.20	0.668	2.58	0.25	0.85	2d2aA	GO:0005198 GO:0005759 GO:0005829 GO:0006790 GO:0006979 GO:0008198 GO:0016226 GO:0051536 GO:0051537 GO:0051539 GO:0097428
4	0.08	0.640	2.43	0.24	0.81	1x0gC	GO:0005198 GO:0016226 GO:0046872 GO:0051536 GO:0051537
5	0.06	0.347	4.20	0.03	0.58	4zahA	GO:0003824 GO:0009246 GO:0016740 GO:0019180 GO:0030170
6	0.06	0.390	4.73	0.03	0.71	2imcB	GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806
7	0.06	0.276	4.33	0.03	0.44	4o33A	GO:0000166 GO:0004618 GO:0005524 GO:0005737 GO:0005829 GO:0006094 GO:0006096 GO:0016020 GO:0016301 GO:0016310 GO:0016740 GO:0030855 GO:0045121 GO:0061621 GO:0070062
8	0.06	0.309	4.67	0.01	0.54	4mf3A	GO:0004872 GO:0004970 GO:0005216 GO:0005234 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0007215 GO:0007268 GO:0007399 GO:0007417 GO:0015276 GO:0015277 GO:0016020 GO:0016021 GO:0030054 GO:0034220 GO:0035235 GO:0045202 GO:0045211 GO:0051966
9	0.06	0.308	4.68	0.05	0.53	1yaeA	GO:0001662 GO:0004872 GO:0004970 GO:0005216 GO:0005234 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006874 GO:0006886 GO:0007268 GO:0008066 GO:0008328 GO:0014069 GO:0015277 GO:0016020 GO:0016021 GO:0019228 GO:0030054 GO:0030165 GO:0030424 GO:0030425 GO:0031624 GO:0031625 GO:0032839 GO:0032983 GO:0034220 GO:0035235 GO:0035249 GO:0042391 GO:0042734 GO:0042802 GO:0042803 GO:0043025 GO:0043113 GO:0043195 GO:0043204 GO:0043524 GO:0043525 GO:0045202 GO:0045211 GO:0046328 GO:0048169 GO:0048172 GO:0050804 GO:0050806 GO:0051402 GO:0051967 GO:0060079 GO:0060080
10	0.06	0.321	4.52	0.06	0.54	1yaeF	GO:0001662 GO:0004872 GO:0004970 GO:0005216 GO:0005234 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006874 GO:0006886 GO:0007268 GO:0008066 GO:0008328 GO:0014069 GO:0015277 GO:0016020 GO:0016021 GO:0019228 GO:0030054 GO:0030165 GO:0030424 GO:0030425 GO:0031624 GO:0031625 GO:0032839 GO:0032983 GO:0034220 GO:0035235 GO:0035249 GO:0042391 GO:0042734 GO:0042802 GO:0042803 GO:0043025 GO:0043113 GO:0043195 GO:0043204 GO:0043524 GO:0043525 GO:0045202 GO:0045211 GO:0046328 GO:0048169 GO:0048172 GO:0050804 GO:0050806 GO:0051402 GO:0051967 GO:0060079 GO:0060080
11	0.06	0.273	5.43	0.03	0.55	4j2uA	GO:0003860 GO:0004300 GO:0016829
12	0.06	0.297	5.17	0.05	0.61	1s7fA	GO:0005737 GO:0008080 GO:0016740 GO:0016746 GO:0017198
13	0.06	0.291	5.42	0.08	0.61	2qj3B	GO:0003824 GO:0004314 GO:0005835 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746
14	0.06	0.260	5.51	0.04	0.55	3htaA	GO:0003677 GO:0006351 GO:0006355
15	0.06	0.309	5.18	0.02	0.58	4nexA	GO:0000166 GO:0003991 GO:0005524 GO:0005737 GO:0006526 GO:0008652 GO:0016301 GO:0016310 GO:0016740
16	0.06	0.338	4.90	0.07	0.59	3gidB	GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0005634 GO:0005739 GO:0005741 GO:0005829 GO:0006084 GO:0006629 GO:0006631 GO:0006633 GO:0006768 GO:0006853 GO:0008152 GO:0010629 GO:0010884 GO:0010906 GO:0012505 GO:0016020 GO:0016874 GO:0031325 GO:0031667 GO:0031999 GO:0043086 GO:0046322 GO:0046872 GO:0050995 GO:0051289 GO:0060421 GO:0097009 GO:2001295
17	0.06	0.334	4.99	0.06	0.64	2o4eA	GO:0004563 GO:0005975 GO:0006517 GO:0008152 GO:0016231 GO:0016787 GO:0016798 GO:0030246
18	0.06	0.272	5.43	0.06	0.58	2czrA	GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0005198	GO:0051537	GO:0051539	GO:0008198	GO:0034986
GO-Score	0.86	0.86	0.85	0.85	0.34
Biological Processes	GO:0016226	GO:0097428	GO:0006950
GO-Score	0.86	0.85	0.40
Cellular Component	GO:0005759	GO:0005829
GO-Score	0.85	0.75

(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 Rv2204c

[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]