I-TASSER results

Input Sequence in FASTA format

>protein (112 residues)
MKGTKLAVVVGMTVAAVSLAAPAQADDYDAPFNNTIHRFGIYGPQDYNAWLAKISCERLS
RGVDGDAYKSATFLQRNLPRGTTQGQAFQFLGAAIDHYCPEHVGVLQRAGTR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MKGTKLAVVVGMTVAAVSLAAPAQADDYDAPFNNTIHRFGIYGPQDYNAWLAKISCERLSRGVDGDAYKSATFLQRNLPRGTTQGQAFQFLGAAIDHYCPEHVGVLQRAGTR
Prediction	CCCCHHHHHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHCCCHHHHHHHHHHCC
Conf.Score	9874689999999999875577788998589999999989998877899999999999997888875467777776567899967888999999998595555566666569
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MKGTKLAVVVGMTVAAVSLAAPAQADDYDAPFNNTIHRFGIYGPQDYNAWLAKISCERLSRGVDGDAYKSATFLQRNLPRGTTQGQAFQFLGAAIDHYCPEHVGVLQRAGTR
Prediction	6542311002133123212222142354445025304733133464332210330153046335474443242245445453347332301020143213733532454678
	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

CCCCHHHHHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHCCCHHHHHHHHHHCC
MKGTKLAVVVGMTVAAVSLAAPAQADDYDAPFNNTIHRFGIYGPQDYNAWLAKISCERLSRGVDGDAYKSATFLQRNLPRGTTQGQAFQFLGAAIDHYCPEHVGVLQRAGTR

5cwiA2

0.15

0.13

0.91

0.74

MUSTER

ADIAKLCIKAASEAAEAASKAAELARHPDSQAARDAIKL-----ASQAAEAVKLACELAQEHPNADIAKKCIKAASE-----AAEEASKAAEEAQRHPDSQKARDEIKEASQ

4p3zA2

0.06

0.05

0.85

0.58

dPPAS

---GRTAIGAKNILFASQEYADQLNVSPSGLRSLYLEVTGDTHTCDQLLSMLQDRYTYQDMAIVSSFLMKGMATELRQGPYVPSAQLQVLMTETRNLQ--------------

3quqA2

0.14

0.08

0.59

0.67

wdPPAS

-------------------SMPYH----SEAWHQVMKTHGLDLSREEAYMH----------GRTGASTINIVFQRE-LGKEATQEEIESIYHEKSILFYP------------

4clvA

0.09

0.98

0.77

wMUSTER

TFRLSVSTLVGALVGVLMAISTEEPDSNEREILELKEEE--FTAESRLRAANGKLAESIAKNPQWSPEVEEATREVERAAADLQRATLVHVFEMRAGLKPEHRAAYDRVLVD

2m7aA

0.20

0.12

0.63

0.83

wPPAS

-------------------------EDQEQWAMQTLMGSGVLAR-----------CR-LDSGNDASSKLGTYLYQKDNSCNLTLTEARDAIKDAYESYCPQCSKYIDD----

4jkzA2

0.12

0.10

0.85

0.90

dPPAS2

TDDVTADLASWAGTLAAALTTR-----RGHAMLKTLMAASLEHEEGFSRPLIESVRDRLRDDIDADHLGAVVNAVLSEGRSYSRQRAETSARIIVAGLRP------------

5cwiA2

0.15

0.13

0.92

0.81

PPAS

---ADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAI-KLASQAAEAVKLACELAQEHPNADIAKKCIKAASE-----AAEEASKAAEEAQRHPDSQKARDEIKEASQ

5dktA3

0.15

0.11

0.72

0.93

Env-PPAS

----------------------------DLHTLTASIITKKNIPDKEDRHIAKAINFGLIYGMNYVNLKNYANTYYGL--NMSLDQCLYFYNSFFEHY-KGIYKWHNQVKQK

1ztdA

0.11

0.99

0.71

MUSTER

KFGDSLINFLYSLALTEFLGKPTGDRVPNASLAIALELTGLLRRVDKGDYAEALIAKAWLMGLISEREAVEIIKKNLYPEVLDFSKKKEAIGRALAPLLVIISERLYSSQV-

3gw4B1

0.14

0.12

0.86

0.57

dPPAS

-AFEAHDYALAERQAQALLAHPATA--SGARFLGYVYAF--DRFDEARASFQALQQQAQKSGDHTAEHRALHQVGVERAGNWDAARRCFLEERELLASLPE-----------

(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=-3.51

Estimated TM-score = 0.33±0.11

Estimated RMSD = 12.1±4.4Å

Download Model 2

C-score=-3.74

Download Model 3

C-score=-4.17

Download Model 4

C-score=-4.06

Download Model 5

C-score=-4.85

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	4ff1A4	0.592	3.49	0.052	0.866
2	3c3lA	0.592	3.48	0.052	0.866
3	1kw2A	0.582	3.59	0.075	0.866
4	1ithA	0.558	3.80	0.069	0.875
5	5azbA	0.551	3.67	0.064	0.821
6	1n5uA2	0.550	3.32	0.052	0.821
7	1e9xA	0.549	3.87	0.045	0.804
8	2lyiA	0.547	4.01	0.040	0.893
9	3v7oB2	0.545	3.06	0.082	0.777
10	1szqA	0.543	3.81	0.047	0.821

(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	0.20	10	4e99A	P8S	Rep, Mult	11,12,15,16,28,32,35,36,39,51,55,56,60,70,74,90,91
2	0.04	2	3lyeA	CA	Rep, Mult	26,29
3	0.04	2	3c46A	2HP	Rep, Mult	37,41,44,45,46
4	0.04	2	1e7bA	HLT	Rep, Mult	12,15,28,51,55,56,60,70,74
5	0.02	1	2wm2A	CL	Rep, Mult	32,36,39,91
6	0.02	1	3pi4A	HEM	Rep, Mult	76,77,80,90,93,94
7	0.02	1	2h2sB	SEK	Rep, Mult	21,22,23,45
8	0.02	1	1yhu2	III	Rep, Mult	39,89,93,94,96,97,103,104,106
9	0.02	1	1uo4B	PIH	Rep, Mult	36,40
10	0.02	1	2h2pA	SEK	Rep, Mult	21,23
11	0.02	1	3eerA	ZN	Rep, Mult	56,99,100
12	0.02	1	1g4tA	MG	Rep, Mult	26,43,46
13	0.02	1	1nr5B	CO	Rep, Mult	76,85

	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	1h2aL	0.491	4.55	0.073	0.857	1.12.2.1	NA
2	0.060	3gw9A	0.453	3.89	0.076	0.714	1.14.13.70	NA
3	0.060	2a3lA	0.532	4.08	0.029	0.875	3.5.4.6	NA
4	0.060	1aq6A	0.499	3.92	0.042	0.759	3.8.1.2	NA
5	0.060	1yrqI	0.508	4.40	0.055	0.857	1.12.2.1	NA
6	0.060	2zbzA	0.514	4.20	0.090	0.839	1.14.14.1	NA
7	0.060	1qq5A	0.496	4.11	0.053	0.768	3.8.1.2	NA
8	0.060	1p2yA	0.489	4.28	0.091	0.839	1.14.15.1	NA
9	0.060	2zzgA	0.505	4.25	0.074	0.821	6.1.1.7	NA
10	0.060	2g3fA	0.501	4.19	0.062	0.804	3.5.2.7	NA
11	0.060	2z8yP	0.500	3.90	0.085	0.741	2.3.1.169	52
12	0.060	3hq2B	0.506	3.75	0.069	0.768	3.4.24.-	NA
13	0.060	1yqwR	0.509	4.38	0.055	0.857	1.12.2.1	NA
14	0.060	2ztgA	0.502	4.13	0.076	0.857	6.1.1.7	7,107
15	0.060	1a5kC	0.504	3.93	0.043	0.804	3.5.1.5	NA
16	0.060	1cb5A	0.502	3.84	0.037	0.759	3.4.22.40	NA
17	0.060	1frvB	0.504	4.45	0.073	0.857	1.12.2.1	NA
18	0.060	1kraC	0.505	3.91	0.043	0.804	3.5.1.5	NA
19	0.060	3a4gA	0.502	3.84	0.065	0.830	1.14.13.15	89,93

(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	0.07	0.582	3.59	0.07	0.87	1kw2A	GO:0003779 GO:0005499 GO:0005576 GO:0005615 GO:0005829 GO:0006810 GO:0007565 GO:0007595 GO:0030424 GO:0031667 GO:0032355 GO:0042359 GO:0043202 GO:0048471 GO:0048545 GO:0051180 GO:0051183 GO:0070062 GO:0072562 GO:1902118
1	0.07	0.525	3.91	0.10	0.86	4f5sA	GO:0003677 GO:0005504 GO:0005576 GO:0005615 GO:0006810 GO:0008144 GO:0008289 GO:0009267 GO:0015643 GO:0019825 GO:0019836 GO:0030170 GO:0043066 GO:0043234 GO:0046872 GO:0051659
2	0.07	0.581	3.32	0.04	0.84	4k71A	GO:0001895 GO:0002576 GO:0003677 GO:0005504 GO:0005507 GO:0005576 GO:0005604 GO:0005615 GO:0005634 GO:0005737 GO:0005783 GO:0005794 GO:0006810 GO:0006898 GO:0007584 GO:0008144 GO:0008270 GO:0008289 GO:0009267 GO:0010033 GO:0015643 GO:0015721 GO:0016209 GO:0019825 GO:0019836 GO:0019899 GO:0030170 GO:0031093 GO:0042157 GO:0042802 GO:0043066 GO:0043069 GO:0043209 GO:0043234 GO:0043252 GO:0046010 GO:0046689 GO:0046872 GO:0051087 GO:0051659 GO:0070062 GO:0070541 GO:0072562 GO:0098869
3	0.07	0.578	3.59	0.09	0.88	1lotA	GO:0003779 GO:0005499 GO:0005576 GO:0005615 GO:0005829 GO:0006810 GO:0007565 GO:0007595 GO:0030424 GO:0031667 GO:0032355 GO:0042359 GO:0043202 GO:0048471 GO:0048545 GO:0051180 GO:0051183 GO:0070062 GO:0072562 GO:1902118
4	0.07	0.534	3.86	0.06	0.88	4f5vA	GO:0001895 GO:0003677 GO:0005504 GO:0005576 GO:0005615 GO:0005634 GO:0005737 GO:0005783 GO:0005794 GO:0006810 GO:0008144 GO:0009267 GO:0015643 GO:0019825 GO:0019836 GO:0030170 GO:0043066 GO:0043209 GO:0043234 GO:0051087 GO:0051659 GO:0070062 GO:0072562
5	0.07	0.522	4.22	0.04	0.90	4f5tA	GO:0003677 GO:0005504 GO:0005576 GO:0005615 GO:0006810 GO:0008144 GO:0008289 GO:0009267 GO:0015643 GO:0019825 GO:0019836 GO:0030170 GO:0043066 GO:0043234 GO:0046872 GO:0051659
6	0.07	0.463	4.46	0.09	0.82	2aaxA	GO:0003677 GO:0003700 GO:0003707 GO:0005496 GO:0005634 GO:0005654 GO:0005737 GO:0005783 GO:0005789 GO:0006351 GO:0006355 GO:0006367 GO:0007165 GO:0008270 GO:0008289 GO:0016020 GO:0043235 GO:0043401 GO:0043565 GO:0046872
7	0.06	0.400	4.95	0.03	0.79	3c46A	GO:0000166 GO:0003899 GO:0005524 GO:0005525 GO:0016740 GO:0016779 GO:0019012 GO:0032774 GO:0046872
8	0.06	0.428	4.52	0.04	0.77	1y2mB	GO:0003824 GO:0005737 GO:0006559 GO:0009698 GO:0009800 GO:0016829 GO:0016841 GO:0045548 GO:0052883
9	0.06	0.452	4.71	0.09	0.79	3iv7A	GO:0016491 GO:0018506 GO:0046872 GO:0055114
10	0.06	0.404	3.93	0.06	0.66	4f0jA	GO:0003824 GO:0016787
11	0.06	0.326	4.49	0.07	0.60	4lcdA	GO:0000151 GO:0000209 GO:0004842 GO:0005634 GO:0005737 GO:0005794 GO:0005856 GO:0005934 GO:0006333 GO:0006511 GO:0006513 GO:0006808 GO:0007005 GO:0010008 GO:0010793 GO:0010794 GO:0010795 GO:0010796 GO:0016567 GO:0016874 GO:0019220 GO:0030479 GO:0031234 GO:0031384 GO:0032436 GO:0032443 GO:0032511 GO:0032880 GO:0032956 GO:0034517 GO:0034644 GO:0035091 GO:0042493 GO:0042787 GO:0043130 GO:0043161 GO:0043162 GO:0045723 GO:0045807 GO:0045944 GO:0048260 GO:0051865 GO:0061630 GO:0070086 GO:2000203 GO:2000232 GO:2000235 GO:2000238
12	0.06	0.372	4.31	0.07	0.64	1jkfA	GO:0004512 GO:0005737 GO:0006021 GO:0006629 GO:0008654 GO:0016853
13	0.06	0.390	3.49	0.07	0.58	2kkhA	GO:0000166 GO:0005524 GO:0005886 GO:0005887 GO:0006812 GO:0006829 GO:0008551 GO:0009506 GO:0010038 GO:0010043 GO:0015691 GO:0016020 GO:0016021 GO:0016463 GO:0016787 GO:0019829 GO:0030001 GO:0032025 GO:0043231 GO:0046686 GO:0046872 GO:0055069 GO:0070574 GO:0071577 GO:0098655
14	0.06	0.445	4.50	0.05	0.78	3jzdA	GO:0000166 GO:0016491 GO:0046872 GO:0055114
15	0.06	0.315	5.09	0.06	0.57	1f6fA	GO:0005148 GO:0005179 GO:0005576
16	0.06	0.388	4.93	0.09	0.71	2z0qA	GO:0005085 GO:0005089 GO:0005622 GO:0005737 GO:0035023 GO:0035556 GO:0043547
17	0.06	0.361	4.79	0.04	0.69	1jkiA	GO:0004512 GO:0005737 GO:0006021 GO:0006629 GO:0008654 GO:0016853
18	0.06	0.268	4.89	0.04	0.51	2oqgA	GO:0003677 GO:0003700 GO:0006351 GO:0006355

Consensus prediction of GO terms

Molecular Function	GO:0008289	GO:0033293	GO:0048037	GO:0003676
GO-Score	0.37	0.37	0.37	0.37
Biological Processes	GO:0051234	GO:0051657	GO:0042594	GO:0052331	GO:0001897	GO:0051646	GO:0031669	GO:1902580	GO:0033554	GO:0042981	GO:0043069
GO-Score	0.58	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Cellular Component	GO:1903561	GO:0031988	GO:0032991
GO-Score	0.48	0.48	0.37

(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 Rv0559c

[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]