I-TASSER results

Input Sequence in FASTA format

>protein (99 residues)
MGVTAKAAEAAAPSSSFPSLRKPHRAGDSADRSAGDFDGTAHDAVVSVLAGDAASTGGLT
IASGQHGHCRSAAMARRSPNASTKARRTHGPAAKRFRAI

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MGVTAKAAEAAAPSSSFPSLRKPHRAGDSADRSAGDFDGTAHDAVVSVLAGDAASTGGLTIASGQHGHCRSAAMARRSPNASTKARRTHGPAAKRFRAI
Prediction	CCCCHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEHCCCCCCCCCCEEHCCCCCCHHHHHHHHHCCCCHHHHHHHCCHHHHHHHCC
Conf.Score	986466677648888885557876556555566678888644466776546655678857756898745777787748764455665456456655459
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MGVTAKAAEAAAPSSSFPSLRKPHRAGDSADRSAGDFDGTAHDAVVSVLAGDAASTGGLTIASGQHGHCRSAAMARRSPNASTKARRTHGPAAKRFRAI
Prediction	753435336443466525414434544553655445253333410131133434433313033354331442334444463545445444433542567
	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

                   |                   |                   |                   |

Sec.Str
Seq

CCCCHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEHCCCCCCCCCCEEHCCCCCCHHHHHHHHHCCCCHHHHHHHCCHHHHHHHCC
MGVTAKAAEAAAPSSSFPSLRKPHRAGDSADRSAGDFDGTAHDAVVSVLAGDAASTGGLTIASGQHGHCRSAAMARRSPNASTKARRTHGPAAKRFRAI

4btgA3

0.17

0.16

0.97

0.86

MUSTER

STIIPWFIEAMSEVSPFKLRPINETTSYIGQTSAIDHMGQSHVVVYEDWQFAKEITAFTPVKLANNSNQR---FLDVEPGISDRMSATLAPIGNTRGTV

1vx72

0.16

0.15

0.96

0.82

dPPAS

SNVSALVWELTRKSNCFIKKNKAGKKGNVNYKNTPSSSGLVKSNSTNVTLKDGKVV--FSVKVNQHFKMKNVEKLLQQHGSKNKEKLL--KKYKRLSKL

1vx72

0.16

0.15

0.93

0.56

wdPPAS

SNVSALVWELTRKSNCF--IKKNKAGKKLCDKNTPSSSGLVKSNSTNVTLKDGKVV--FSVKVNQHFKMKNVEKLLQQH-GSKNKEKL--KKYKRLSKL

3aboA2

0.27

0.23

0.87

0.78

wMUSTER

LAVTIEAIRRGAPGG-FQSI-----CGEKGLKEFG-VEDEARAVGAE--FNRIAGENCLYFETGQ-GSALSAG-ANFGADQVTEA-RNYG-LARHYDPF

2l9qA

0.36

0.29

0.82

0.48

wPPAS

MGFGEKASEALKPDSQ--SAEQ--YITDKADKVAGKVEGVVHDSA----GKDNAEGQGESLA----DQARDYMGAAKS-DAEYVSGRVHG-PTKK----

1vx72

0.17

0.16

0.96

0.66

dPPAS2

SNVSALVWELTRKSNCFIKKNKAGKKGDPNYKNTPSSSGLVKSNSTNVTLKDGKVV--FSVKVNQHFKMKNVEKLLQQHGSKNKEKLL--KKYKRLSKL

1vx72

0.17

0.16

0.96

0.66

PPAS

SNVSALVWELTRKSNCFIKKNKAGKKGDPNYKNTPSSSGLVKSNSTNVTLKDG--KVVFSVKVNQHFKMKNVEKLLQQH-GSKNKEKLL-KKYKRLSKL

3edvA2

0.24

0.19

0.81

0.88

Env-PPAS

LGRDQNTVETL--------QRM-HTTFEH-DIQAGTLQEDA-ARLQAAYAGDKAD----DIQK----RENEVLEAWKSLLDACESRRVRVDTGDKFRFF

4btgA

0.19

0.18

0.96

0.81

MUSTER

STIIPWFIEAMSEVSPFKLRPINETTSYIGQTSAIDHMGQSHVVVYEDWQFAKEITAFTPVKLANNSNQR---FLDVEPGISDRMSATLAPIGNTF-AV

4a17Y

0.16

0.98

0.63

dPPAS

TQKVGITRKYGTRYGA--SLRKVVKKFEITQHAKYGCPFCGKVAVKRAAVGIKCKPCKKIIAGGAWELTPPAVTAKTTMNRLKKLQEEQAAAAALEKKN

(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=-3.12

Estimated TM-score = 0.36±0.12

Estimated RMSD = 10.8±4.6Å

Download Model 2

C-score=-4.01

Download Model 3

C-score=-4.38

Download Model 4

C-score=-4.77

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	1vx72	0.585	3.60	0.121	0.899
2	4a18O	0.503	3.99	0.112	0.849
3	3perA	0.499	4.03	0.045	0.849
4	5ix1A	0.494	4.23	0.033	0.889
5	1exuA1	0.493	4.32	0.066	0.899
6	4y9jA	0.493	3.95	0.063	0.849
7	3cm8A	0.492	3.89	0.033	0.808
8	2cg2A	0.489	4.50	0.095	0.950
9	3aqkA	0.488	4.09	0.084	0.838
10	2aqxA1	0.487	4.55	0.082	0.950

(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	0.12	4	5kc8A	CA	Rep, Mult	6,9
2	0.06	2	1i1aA	UUU	Rep, Mult	44,45,71,72,76
3	0.06	2	4f8hB	LMD	Rep, Mult	4,5,8
4	0.03	1	4c7rA	PGT	Rep, Mult	10,14
5	0.03	1	2z1qA	FAD	Rep, Mult	29,34,37,90,91
6	0.03	1	1zagD	UUU	Rep, Mult	47,60,62
7	0.03	1	3m17A	III	Rep, Mult	30,31,59,60,91,92
8	0.03	1	1ohfA	MG	Rep, Mult	7,43
9	0.03	1	2o8mB	III	Rep, Mult	44,46
10	0.03	1	3b8iB	MG	Rep, Mult	36,38
11	0.03	1	1swiC	BNZ	Rep, Mult	3,7

	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	1hv8A	0.451	4.26	0.034	0.788	3.6.4.13	NA
2	0.060	2vgrD	0.433	4.32	0.072	0.798	1.3.7.2	36
3	0.060	1dioA	0.333	4.97	0.057	0.717	4.2.1.28	NA
4	0.060	2ywfA	0.454	4.50	0.080	0.859	3.6.5.-	NA
5	0.060	2z1qB	0.475	4.52	0.042	0.849	1.3.99.3	NA
6	0.060	2d1eA	0.470	4.05	0.069	0.818	1.3.7.5	37
7	0.060	1y42X	0.454	4.18	0.076	0.808	6.1.1.1	NA
8	0.060	2gxaE	0.450	4.66	0.054	0.899	3.6.4.12	46
9	0.060	1dl5A	0.448	4.26	0.082	0.798	2.1.1.77	NA
10	0.060	1q50A	0.297	4.92	0.109	0.616	5.3.1.9	NA
11	0.060	1w2cA	0.467	4.37	0.053	0.879	2.7.1.127	NA
12	0.060	3djlA	0.473	4.25	0.072	0.828	1.3.99.-	NA
13	0.060	3kb9A	0.468	4.71	0.104	0.909	4.2.3.37	90
14	0.060	1bi9D	0.307	5.02	0.069	0.646	1.2.1.36,1.2.1.-	NA
15	0.060	3jz4A	0.445	4.72	0.075	0.869	1.2.1.16	NA
16	0.060	1o9jA	0.459	4.54	0.078	0.879	1.2.1.3	NA
17	0.060	1xnvA	0.445	4.35	0.057	0.798	6.4.1.3	NA
18	0.060	2wu8A	0.448	4.49	0.087	0.838	5.3.1.9	NA
19	0.060	1ezfB	0.447	4.43	0.094	0.838	2.5.1.21	49,92

(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	0.585	3.60	0.12	0.90	3j792	GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0022625
1	0.07	0.463	4.53	0.04	0.90	4zfzA	GO:0002376 GO:0002474 GO:0006955 GO:0016020 GO:0016021 GO:0019882 GO:0042605 GO:0042612
2	0.07	0.503	3.99	0.11	0.85	4v8pAO	GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0030529
3	0.07	0.480	4.09	0.03	0.84	4v6xCr	GO:0000184 GO:0003723 GO:0003735 GO:0005622 GO:0005737 GO:0005829 GO:0005840 GO:0006364 GO:0006412 GO:0006413 GO:0006614 GO:0016020 GO:0019083 GO:0022625 GO:0030425 GO:0030529 GO:0036464 GO:0044297 GO:0044822 GO:0070062 GO:1903146 GO:1903955
4	0.07	0.453	4.40	0.07	0.84	2h26A	GO:0002250 GO:0002376 GO:0005764 GO:0005765 GO:0005768 GO:0005886 GO:0006955 GO:0009986 GO:0010008 GO:0016020 GO:0016021 GO:0030881 GO:0030883 GO:0030884 GO:0048007 GO:0050776 GO:0071723
5	0.07	0.313	4.22	0.14	0.56	3jvgB	GO:0006955 GO:0016020 GO:0016021
6	0.07	0.459	4.45	0.03	0.88	3pwuA	GO:0002376 GO:0002474 GO:0006955 GO:0016020 GO:0016021 GO:0019882 GO:0042605 GO:0042612
7	0.07	0.310	4.12	0.10	0.56	4y2dA	GO:0001865 GO:0001916 GO:0002376 GO:0005737 GO:0005764 GO:0005765 GO:0005768 GO:0005769 GO:0005770 GO:0005886 GO:0006955 GO:0009897 GO:0009986 GO:0010008 GO:0016020 GO:0016021 GO:0019882 GO:0030881 GO:0030882 GO:0030883 GO:0030884 GO:0033084 GO:0042102 GO:0042393 GO:0042608 GO:0043032 GO:0045059 GO:0045078 GO:0045086 GO:0045087 GO:0045404 GO:0048006 GO:0048007 GO:0050776 GO:0050839 GO:0051135 GO:0051138 GO:0071723
8	0.07	0.479	4.62	0.09	0.89	3arbA	GO:0001865 GO:0001916 GO:0002376 GO:0005737 GO:0005764 GO:0005765 GO:0005768 GO:0005769 GO:0005770 GO:0005886 GO:0006955 GO:0009897 GO:0009986 GO:0010008 GO:0016020 GO:0016021 GO:0019882 GO:0030881 GO:0030882 GO:0030883 GO:0030884 GO:0033084 GO:0042102 GO:0042393 GO:0042608 GO:0043032 GO:0045059 GO:0045078 GO:0045086 GO:0045087 GO:0045404 GO:0048006 GO:0048007 GO:0050776 GO:0050839 GO:0051135 GO:0051138 GO:0071723
9	0.07	0.472	4.30	0.06	0.88	1frtA	GO:0003823 GO:0005886 GO:0006955 GO:0006959 GO:0016020 GO:0016021 GO:0019770 GO:0019864 GO:0019882 GO:0030881 GO:0038094 GO:0042605
10	0.07	0.454	4.42	0.03	0.85	3jtcB	GO:0004872 GO:0005576 GO:0005813 GO:0005886 GO:0005887 GO:0005925 GO:0006955 GO:0007596 GO:0007599 GO:0009986 GO:0016020 GO:0016021 GO:0050819 GO:0050900 GO:0070062
11	0.07	0.486	4.29	0.12	0.87	4v6wCr	GO:0000022 GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0007052 GO:0022008 GO:0022625 GO:0030529 GO:0051298
12	0.07	0.466	4.50	0.04	0.87	1a1mA	GO:0000139 GO:0002376 GO:0002474 GO:0002479 GO:0002480 GO:0005783 GO:0005794 GO:0005886 GO:0006955 GO:0009986 GO:0012507 GO:0016020 GO:0016021 GO:0016032 GO:0019882 GO:0030670 GO:0031901 GO:0042605 GO:0042612 GO:0050776 GO:0060333 GO:0060337 GO:0071556
13	0.07	0.449	4.12	0.06	0.80	4f7eA	GO:0006955 GO:0016020 GO:0016021
14	0.07	0.483	3.95	0.08	0.80	4v8mBc	GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0022625
15	0.07	0.468	4.41	0.07	0.90	1efxA	GO:0000139 GO:0002376 GO:0002474 GO:0002479 GO:0002480 GO:0005783 GO:0005794 GO:0005886 GO:0006955 GO:0009986 GO:0012507 GO:0016020 GO:0016021 GO:0016032 GO:0019882 GO:0030670 GO:0031901 GO:0042605 GO:0042612 GO:0045087 GO:0046977 GO:0050776 GO:0060333 GO:0060337 GO:0071556
16	0.07	0.465	4.35	0.07	0.87	4hwzA	GO:0000139 GO:0002376 GO:0002474 GO:0002479 GO:0002480 GO:0005783 GO:0005794 GO:0005886 GO:0006955 GO:0009986 GO:0012507 GO:0016020 GO:0016021 GO:0016032 GO:0019882 GO:0030670 GO:0030881 GO:0031901 GO:0042605 GO:0042612 GO:0044822 GO:0050776 GO:0060333 GO:0060337 GO:0071556
17	0.07	0.473	4.45	0.04	0.90	1hyrC	GO:0001913 GO:0002250 GO:0002376 GO:0002418 GO:0003823 GO:0005615 GO:0005737 GO:0005886 GO:0005887 GO:0006955 GO:0006974 GO:0009408 GO:0009986 GO:0016020 GO:0016021 GO:0016032 GO:0019835 GO:0019882 GO:0030881 GO:0032815 GO:0042267 GO:0042742 GO:0045953 GO:0046629 GO:0046703 GO:0050776 GO:0051607
18	0.07	0.459	4.52	0.04	0.89	1biiA	GO:0001916 GO:0002376 GO:0002474 GO:0002479 GO:0002485 GO:0005102 GO:0005783 GO:0005794 GO:0005797 GO:0005886 GO:0006955 GO:0009897 GO:0009986 GO:0010977 GO:0016020 GO:0016021 GO:0019882 GO:0030670 GO:0030881 GO:0042605 GO:0042608 GO:0042612 GO:0044822 GO:0045121 GO:0046977 GO:0070062 GO:0070971 GO:0071556

Consensus prediction of GO terms

Molecular Function	GO:0005198
GO-Score	0.37
Biological Processes	GO:0043043	GO:0010467	GO:0044267	GO:0034645
GO-Score	0.37	0.37	0.37	0.37
Cellular Component	GO:0043232	GO:0044444	GO:0030529
GO-Score	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 Rv2489c

[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]