I-TASSER results

Input Sequence in FASTA format

>protein (111 residues)
MFTRRFAASMVGTTLTAATLGLAALGFAGTASASSTDEAFLAQLQADGITPPSAARAIKD
AHAVCDALDEGHSAKAVIKAVAKATGLSAKGAKTFAVDAASAYCPQYVTSS

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MFTRRFAASMVGTTLTAATLGLAALGFAGTASASSTDEAFLAQLQADGITPPSAARAIKDAHAVCDALDEGHSAKAVIKAVAKATGLSAKGAKTFAVDAASAYCPQYVTSS
Prediction	CCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHCHHHCCCC
Conf.Score	998568999999999999999988656788889976799999999879999999999999999999998599999999999987999999999999999999597777889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MFTRRFAASMVGTTLTAATLGLAALGFAGTASASSTDEAFLAQLQADGITPPSAARAIKDAHAVCDALDEGHSAKAVIKAVAKATGLSAKGAKTFAVDAASAYCPQYVTSS
Prediction	543443233202211021212121313234242564344014204736042633730142033005305745414400430374471446301300120043113533688
	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

CCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHCHHHCCCC
MFTRRFAASMVGTTLTAATLGLAALGFAGTASASSTDEAFLAQLQADGITPPSAARAIKDAHAVCDALDEGHSAKAVIKAVAKATGLSAKGAKTFAVDAASAYCPQYVTSS

2mqaA

0.16

0.15

0.97

0.86

MUSTER

--GNAFAQSLSSNLLSSGDFVQMISSTTSTDQASVATSVAQNVGNQLGLDANAMNSLLGAVSGYVSTLGNAISSSAIGNVLANSGSISASSAASSVTTTLTSYGPAVFYA-

5cwiA2

0.14

0.99

0.68

dPPAS

-ADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEDIAKKCIKAASEAAEEASKAAEEAQRHPDSQKARDEIKEASQKAEEVKERCER

3quqA2

0.16

0.09

0.56

0.71

wdPPAS

-------------------------------SMPYHSEAWHQVMKTHGLDL-SREEAYMH----------GRTGASTINIVFQRKEATQEEIESIYHEKSILF-P------

2mqaA

0.16

0.15

0.96

0.82

wMUSTER

---NAFAQSLSSNLLSSGDFVQMISSTTSTDQASVATSVAQNVGNQLGLDANAMNSLLGAVSGYVSTLGNAISSSAIGNVLANSGSISASSAASSVTTTLTSYGPAVFYA-

4k82A2

0.17

0.15

0.89

0.76

wPPAS

--------DETVFNAVCDVTKKMLDNKCLPKILQGDLVKFLKDLKYK-IEGGDPELIIKDLKIILERLP-GVGLDDLFKNIFVKDGI-EGIAKPLGDLLILVLCPNV-VSS

1y04A

0.30

0.09

0.30

1.10

dPPAS2

MNAPARAAAKTAADALAAAKKTAADAAAAAAAA------------------------------------------------------------------------------

2mqaA

0.16

0.15

0.97

0.93

PPAS

--GNAFAQSLSSNLLSSGDFVQMISSTTSTDQASVATSVAQNVGNQLGLDANAMNSLLGAVSGYVSTLGNAISSSAIGNVLANSGSISASSAASSVTTTLTSYGPAVFYA-

1ayeA1

0.12

0.11

0.89

0.78

Env-PPAS

VPSNEEQIKNLLQLEAQEHLQLDFWKSPTTPGETVNVQAVKVFLESQGIAYS-----IMI-EDVQVLLDKENEEMLFNRRRERSGNFTLEEISQEMDNLVAEH-PG-----

5cwpA1

0.14

0.95

0.83

MUSTER

MSSEEEARELIERAKEAAERAQEAAERTGDPRVRELARELKRLAQEAAEEVPSSSDVNEALKLIVEAIE---AAVRALEAAERTGD-VRELARELVRLAVEAA-EEVQRNP

5ezmA3

0.13

0.12

0.88

0.67

dPPAS

--SPRSWGKQLIGMAIVAACGLLASPVVATLNANHIPNSFYRAYAVW--VAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS---------

(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=-2.22

Estimated TM-score = 0.45±0.15

Estimated RMSD = 8.9±4.6Å

Download Model 2

C-score=-2.33

Download Model 3

C-score=-4.42

Download Model 4

C-score=-3.61

Download Model 5

C-score=-4.91

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	2lyiA	0.682	3.21	0.110	0.982
2	2k3nA	0.682	3.28	0.157	0.973
3	2mqaA	0.669	3.09	0.123	0.955
4	1n5uA	0.572	4.08	0.081	0.919
5	4ja0A	0.570	3.22	0.084	0.838
6	1kw2A	0.570	3.82	0.086	0.910
7	5t3wA	0.569	3.30	0.065	0.820
8	4ag5A	0.562	3.90	0.086	0.847
9	2h31A	0.560	3.23	0.032	0.829
10	3v7oB	0.558	3.43	0.086	0.820

(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	0.09	5	4rwdB	OLA	Rep, Mult	40,44,64
2	0.07	4	1hk4A	MYR	Rep, Mult	20,43,47,61,85,95,96
3	0.07	4	2o013	CLA	Rep, Mult	103,106
4	0.05	3	3favB	ZN	Rep, Mult	62,66
5	0.04	2	1wjfA	CD	Rep, Mult	65,99,104
6	0.04	2	4fnnA	STE	Rep, Mult	61,64
7	0.04	2	1e7cA	HLT	Rep, Mult	41,55,58,59,62
8	0.04	2	3m4oA	C7P	Rep, Mult	63,64,67
9	0.02	1	1e7aB	PFL	Rep, Mult	40,95,98,99
10	0.02	1	3serA	CA	Rep, Mult	45,48
11	0.02	1	1e7aB	PFL	Rep, Mult	14,15,20,36,40,43,61,64,65,81
12	0.02	1	2wieA	CVM	Rep, Mult	99,103

	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	2z02B	0.515	3.26	0.060	0.748	6.3.2.6	70
2	0.060	1dmtA	0.540	4.24	0.048	0.901	3.4.24.11	NA
3	0.060	1t7nA	0.558	3.88	0.041	0.865	2.3.1.7	NA
4	0.060	3ikmB	0.497	3.91	0.088	0.793	2.7.7.7	NA
5	0.060	1ynnJ	0.400	3.63	0.047	0.613	2.7.7.6	67,80
6	0.060	1ynnD	0.512	4.11	0.058	0.865	2.7.7.6	36
7	0.060	1g5iD	0.423	4.73	0.090	0.811	2.7.7.7	35,46
8	0.060	1xl7B	0.524	3.53	0.054	0.811	2.3.1.137	NA
9	0.060	3l60A	0.540	3.80	0.083	0.847	2.3.1.12	NA
10	0.060	1hxgA	0.504	3.84	0.067	0.757	4.2.3.9,4.1.99.7	60
11	0.060	2artA	0.508	4.14	0.104	0.793	2.7.7.63	NA
12	0.060	2c44C	0.510	3.99	0.022	0.820	4.1.99.1	NA
13	0.060	3dwbA	0.549	4.21	0.047	0.928	3.4.24.71	NA
14	0.060	1szqA	0.514	3.84	0.104	0.838	4.2.1.79	32
15	0.060	1b5sA	0.549	3.67	0.053	0.838	2.3.1.12	NA
16	0.060	2ej9A	0.512	4.18	0.052	0.838	6.3.4.15	4
17	0.060	3claA	0.536	3.63	0.033	0.793	2.3.1.28	43,81
18	0.060	3ikmC	0.467	4.24	0.044	0.784	2.7.7.7	NA
19	0.060	1xl7A	0.551	3.45	0.063	0.838	2.3.1.137	66

(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	0.586	4.05	0.09	0.92	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
1	0.07	0.575	3.96	0.08	0.91	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
2	0.07	0.590	4.08	0.10	0.93	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
3	0.07	0.524	3.68	0.04	0.84	2h31A	GO:0000166 GO:0003824 GO:0004638 GO:0004639 GO:0005524 GO:0005737 GO:0005829 GO:0005913 GO:0006164 GO:0006189 GO:0008152 GO:0009113 GO:0009168 GO:0016020 GO:0016829 GO:0016831 GO:0016874 GO:0042802 GO:0046084 GO:0070062 GO:0098609 GO:0098641
4	0.07	0.588	4.04	0.08	0.92	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
5	0.07	0.532	3.10	0.02	0.76	4fe2B	GO:0000166 GO:0004639 GO:0005524 GO:0006164 GO:0006189 GO:0016874
6	0.07	0.398	4.77	0.12	0.69	2ywvA	GO:0000166 GO:0004639 GO:0005524 GO:0006164 GO:0006189 GO:0016874
7	0.07	0.570	3.82	0.09	0.91	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
8	0.07	0.514	3.25	0.08	0.77	1kutB	GO:0000166 GO:0004638 GO:0004639 GO:0005524 GO:0005829 GO:0006164 GO:0006189 GO:0016874 GO:0046084
9	0.07	0.517	2.97	0.05	0.72	2gqrA	GO:0000166 GO:0004638 GO:0004639 GO:0005524 GO:0005829 GO:0006164 GO:0006189 GO:0016020 GO:0016874 GO:0046084
10	0.07	0.514	3.18	0.07	0.75	2z02A	GO:0000166 GO:0004638 GO:0004639 GO:0005524 GO:0005829 GO:0006164 GO:0006189 GO:0016874 GO:0046084
11	0.07	0.529	3.11	0.07	0.74	3nuaB	GO:0000166 GO:0004639 GO:0005524 GO:0006164 GO:0006189 GO:0016874
12	0.07	0.601	3.61	0.07	0.92	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
13	0.07	0.423	4.41	0.06	0.73	4ja0D	GO:0004639 GO:0005524 GO:0006164 GO:0006189
14	0.07	0.380	4.91	0.09	0.77	3r9rA	GO:0000166 GO:0004639 GO:0005524 GO:0006164 GO:0006189 GO:0016874
15	0.07	0.413	5.06	0.08	0.81	1pvjA	GO:0005576 GO:0006508 GO:0008233 GO:0008234 GO:0009405 GO:0016787 GO:0035897
16	0.06	0.399	4.67	0.06	0.76	5ce8A	GO:0003824 GO:0004084 GO:0008152 GO:0008483 GO:0009081 GO:0016740
17	0.06	0.359	4.91	0.07	0.67	3tk1B	GO:0003924 GO:0005525 GO:0016301 GO:0016310
18	0.06	0.311	4.71	0.09	0.54	2ywxA	GO:0006164 GO:0006189 GO:0016853 GO:0034023

Consensus prediction of GO terms

Molecular Function	GO:0003676	GO:0048037	GO:0033293	GO:0008289	GO:0043169
GO-Score	0.48	0.48	0.48	0.48	0.37
Biological Processes	GO:0033554	GO:1902580	GO:0042594	GO:0051234	GO:0051646	GO:0031669	GO:0042981	GO:0001897	GO:0052331	GO:0051657	GO:0043069
GO-Score	0.48	0.48	0.48	0.48	0.48	0.48	0.48	0.48	0.48	0.48	0.48
Cellular Component	GO:0032991	GO:0044424	GO:1903561	GO:0031988
GO-Score	0.48	0.37	0.37	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 Rv1291c

[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]