I-TASSER results

Input Sequence in FASTA format

>seq (135 residues)
MTRVGVISDEFWAVVEPLMPSHEGKPGRRFSDHRLILEGIAWRFRTGSPWRDLPAEFGPW
QTVWKRHHRWSLDGTCDEVFAHVAAVFGVDAEVAEDIEKLLSVDSTNVRAHQHSAGACSD
TLATGGTVGLQEIRR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTRVGVISDEFWAVVEPLMPSHEGKPGRRFSDHRLILEGIAWRFRTGSPWRDLPAEFGPWQTVWKRHHRWSLDGTCDEVFAHVAAVFGVDAEVAEDIEKLLSVDSTNVRAHQHSAGACSDTLATGGTVGLQEIRR
Prediction	CCCHHHCCHHHHHHHHHCCCCCCCCCCCCCCCCCEEHHHEEEEEHCCCCCCCCCCCCCCHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCCCCEEEEHCHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCC
Conf.Score	986565898999999975899999999998877434555655544489987798654895789999999998797999999999987676655478867888544455677665689999999999877654579
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTRVGVISDEFWAVVEPLMPSHEGKPGRRFSDHRLILEGIAWRFRTGSPWRDLPAEFGPWQTVWKRHHRWSLDGTCDEVFAHVAAVFGVDAEVAEDIEKLLSVDSTNVRAHQHSAGACSDTLATGGTVGLQEIRR
Prediction	753344034421430352025766654333433110020032221020202311653241520141032114520133004202543645242544041300030020101110131456656464444345368
	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                 120

                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCHHHCCHHHHHHHHHCCCCCCCCCCCCCCCCCEEHHHEEEEEHCCCCCCCCCCCCCCHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCCCCEEEEHCHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCC
MTRVGVISDEFWAVVEPLMPSHEGKPGRRFSDHRLILEGIAWRFRTGSPWRDLPAEFGPWQTVWKRHHRWSLDGTCDEVFAHVAAVFGVDAEVAEDIEKLLSVDSTNVRAHQHSAGACSDTLATGGTVGLQEIRR

2jpjA

0.15

0.04

0.29

1.47

dPPAS

-------------------------------------------------------------------------GTWDDIGQGIGRVAYWVGKALGNL----------SDVNQASRINRKKKH-------------

5b68A2

0.14

0.05

0.36

1.13

wdPPAS

----------------------------------------------------------------------------RRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLP----------

2jpjA

0.16

0.03

0.19

1.41

dPPAS2

-------------------------------------------------------------------------GTWDDIGQGIGRVAYWVGKALGNLH-------------------------------------

2n11A

0.07

0.03

0.41

1.32

dPPAS

----------------------------------------------------------------------QQQAVLEQERRDRELALRIAQSEAELIS----------DEAQADLALRRSLDSYPVSKNDGTRPK

4oe8C

0.23

0.10

0.46

1.06

wdPPAS

-------------------------------------------------------------------------MSIQEIQKEIAQIQAVIAGIQKYIYTMMSIEQKQIAAIQQIAAIQKQIYAMGGSMSIEEIQK

3hpwC

0.07

0.01

0.21

1.24

dPPAS2

-----------------------------------------------------------------------RAERWKAENQEGMAEVARFIEMNGSFDW------------------------------------

5b68A2

0.14

0.05

0.36

1.19

dPPAS

----------------------------------------------------------------------------RRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLP----------

2mzrA

0.10

0.01

0.15

1.24

dPPAS2

-------------------------------------------------------------------------------------------------------------------GSARELDSTYEEKVNRNYSN

1y04A

0.14

0.04

0.26

1.12

dPPAS

-------------------------------------------------------------GSMNAPARAAAKTAADALAAAKKTAADAAAAAAAA---------------------------------------

1y04A

0.19

0.04

0.20

1.17

dPPAS2

-------------------------------------------------------------------------GAAKTAADALAAAKKTAADAAAAAAAA-----------------------------------

(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=-4.04

Estimated TM-score = 0.28±0.09

Estimated RMSD = 14.0±3.9Å

Download Model 2

C-score=-4.11

Download Model 3

C-score=-4.33

Download Model 4

C-score=-5.00

Download Model 5

C-score=-4.83

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	5haxA	0.556	4.43	0.048	0.926
2	5f0oA2	0.537	4.10	0.133	0.793
3	3ksyA2	0.533	4.36	0.076	0.830
4	3p8cA2	0.530	4.22	0.060	0.830
5	5a9qA	0.530	4.58	0.047	0.904
6	3p8cB	0.528	4.52	0.048	0.896
7	2x1gF	0.523	3.77	0.063	0.756
8	5cowA	0.521	4.42	0.024	0.852
9	5hiuA	0.521	3.98	0.024	0.793
10	4c0dA2	0.518	4.83	0.048	0.904

(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	0.08	4	1fz8D	2BM	Rep, Mult	109,112,113,116
2	0.08	4	3wu2h	CLA	Rep, Mult	79,83
3	0.06	3	4uiiB	HEM	Rep, Mult	41,66,69,70,78,79,83,111
4	0.04	2	3kziA	CLA	Rep, Mult	83,87
5	0.04	2	1a2tA	CA	Rep, Mult	32,45,52,53
6	0.04	2	3zk1E	DMU	Rep, Mult	75,79
7	0.02	1	3gvdC	CYS	Rep, Mult	52,54,104,111
8	0.02	1	3s7bA	BU3	Rep, Mult	3,12
9	0.02	1	3hdbA	CA	Rep, Mult	95,104
10	0.02	1	1ds8R	BCL	Rep, Mult	63,87
11	0.02	1	3rkoL	LFA	Rep, Mult	11,14,15
12	0.02	1	1q9xA	CA	Rep, Mult	104,105
13	0.02	1	2oycA	WO4	Rep, Mult	51,66,69
14	0.02	1	3dnvA	NUC	Rep, Mult	65,69

	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	1ticB	0.488	4.56	0.051	0.822	3.1.1.3	NA
2	0.060	2bq1I	0.499	4.62	0.046	0.844	1.17.4.1	NA
3	0.060	1pq3D	0.472	4.19	0.035	0.741	3.5.3.1	NA
4	0.060	3ee4A	0.472	4.72	0.038	0.778	1.17.4.1	NA
5	0.060	2c0hA	0.474	4.58	0.024	0.793	3.2.1.78	NA
6	0.060	1ug9A	0.484	4.27	0.080	0.763	3.2.1.70	56
7	0.060	2vuxB	0.477	4.67	0.040	0.800	1.17.4.1	NA
8	0.060	1xvgC	0.495	4.79	0.048	0.830	1.14.13.25	106
9	0.060	1mhyB	0.496	4.92	0.076	0.852	1.14.13.25	106
10	0.060	3d2yA	0.475	4.46	0.052	0.785	3.5.1.28	NA
11	0.060	2e9lA	0.468	4.61	0.056	0.800	3.2.1.21	NA
12	0.060	2gtqA	0.475	4.60	0.078	0.822	3.4.11.2	NA
13	0.060	2jieA	0.485	4.35	0.049	0.793	3.2.1.21	NA
14	0.060	1syyA	0.483	5.12	0.023	0.859	1.17.4.1	NA
15	0.060	1pq3A	0.472	4.19	0.035	0.741	3.5.3.1	NA
16	0.060	1h0nA	0.494	4.26	0.048	0.785	1.17.4.1	NA
17	0.060	1jk0A	0.507	4.64	0.080	0.844	1.17.4.1	NA
18	0.060	2jf6B	0.473	4.41	0.048	0.793	3.2.1.105	16
19	0.060	1qoxA	0.477	4.42	0.049	0.785	3.2.1.21	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	0.07	0.556	4.43	0.05	0.93	5haxA	GO:0005634 GO:0005643 GO:0006810 GO:0006913 GO:0015031 GO:0016020 GO:0017056 GO:0031965 GO:0051028
1	0.07	0.507	3.92	0.08	0.74	5cm8A	GO:0005085 GO:0005089 GO:0005622 GO:0007165 GO:0007264 GO:0010667 GO:0014068 GO:0032485 GO:0043547
2	0.07	0.372	4.65	0.04	0.66	5cm9B	GO:0005085 GO:0005089 GO:0005622 GO:0007165 GO:0007264 GO:0010667 GO:0014068 GO:0032485 GO:0043547
3	0.07	0.506	4.99	0.07	0.93	4mhcA	GO:0000972 GO:0000973 GO:0003677 GO:0003723 GO:0005634 GO:0005643 GO:0006405 GO:0006606 GO:0006810 GO:0006913 GO:0015031 GO:0016020 GO:0017056 GO:0031965 GO:0036228 GO:0044611 GO:0051028 GO:0051292
4	0.07	0.490	4.69	0.06	0.79	2byvE	GO:0000166 GO:0005085 GO:0005088 GO:0005737 GO:0005829 GO:0006887 GO:0007264 GO:0016020 GO:0017016 GO:0017156 GO:0017157 GO:0019933 GO:0030073 GO:0030552 GO:0035556 GO:0043547
5	0.07	0.485	4.63	0.07	0.81	5f0nA	GO:0000070 GO:0000794 GO:0005634 GO:0005829 GO:0006302 GO:0006974 GO:0007064 GO:0007076 GO:0007126 GO:0007129 GO:0034501 GO:0051455 GO:0071168 GO:0071459 GO:2000817
6	0.07	0.477	4.00	0.10	0.72	4l9mA	GO:0000139 GO:0000165 GO:0001786 GO:0001816 GO:0001934 GO:0002437 GO:0005085 GO:0005088 GO:0005509 GO:0005737 GO:0005783 GO:0005789 GO:0005794 GO:0005829 GO:0005886 GO:0007165 GO:0007264 GO:0007265 GO:0008270 GO:0008289 GO:0014066 GO:0016020 GO:0019992 GO:0030154 GO:0031210 GO:0032252 GO:0032725 GO:0032760 GO:0032816 GO:0032825 GO:0033089 GO:0035556 GO:0042629 GO:0042803 GO:0043087 GO:0043303 GO:0043406 GO:0043547 GO:0045954 GO:0046330 GO:0046579 GO:0046872 GO:0047496 GO:0051259 GO:0070372 GO:0070374 GO:0090630 GO:1900274 GO:1900744 GO:1902715
7	0.07	0.455	4.99	0.04	0.81	5hdtA	GO:0000775 GO:0000785 GO:0003677 GO:0005524 GO:0005634 GO:0005654 GO:0005694 GO:0005829 GO:0007049 GO:0007062 GO:0007064 GO:0007067 GO:0008283 GO:0008285 GO:0042127 GO:0051301
8	0.07	0.468	4.51	0.04	0.77	3im1A	GO:0000166 GO:0000388 GO:0003676 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0016787 GO:0046540
9	0.07	0.476	4.96	0.06	0.81	5hb1A	GO:0005634 GO:0005643 GO:0006810 GO:0006913 GO:0015031 GO:0016020 GO:0017056 GO:0031965 GO:0051028
10	0.06	0.533	4.36	0.08	0.83	3ksyA	GO:0000165 GO:0001782 GO:0001942 GO:0002260 GO:0003007 GO:0003209 GO:0003344 GO:0003677 GO:0005085 GO:0005088 GO:0005089 GO:0005096 GO:0005622 GO:0005829 GO:0005886 GO:0007165 GO:0007173 GO:0007264 GO:0007265 GO:0007296 GO:0007411 GO:0008286 GO:0014069 GO:0017124 GO:0033081 GO:0035023 GO:0035264 GO:0038095 GO:0038128 GO:0042129 GO:0043025 GO:0043065 GO:0043547 GO:0045742 GO:0046982 GO:0048011 GO:0048514 GO:0050900 GO:0051056 GO:0051057 GO:0060021 GO:0061029 GO:0061384 GO:1904693 GO:2000973
11	0.06	0.407	4.65	0.03	0.67	2ijeS	GO:0005085 GO:0005622 GO:0007264 GO:0035023 GO:0043547 GO:0046578
12	0.06	0.398	4.95	0.04	0.71	1ntyA	GO:0000166 GO:0004672 GO:0004674 GO:0005085 GO:0005089 GO:0005524 GO:0005737 GO:0005829 GO:0006468 GO:0007185 GO:0016301 GO:0016310 GO:0016740 GO:0019899 GO:0035023 GO:0043065 GO:0043547 GO:0051056
13	0.06	0.412	4.47	0.02	0.67	4yonA	GO:0005085 GO:0005089 GO:0005096 GO:0005543 GO:0005737 GO:0005829 GO:0005886 GO:0006801 GO:0007186 GO:0016020 GO:0019899 GO:0030041 GO:0030217 GO:0030426 GO:0030593 GO:0030833 GO:0035023 GO:0035556 GO:0042119 GO:0043198 GO:0043231 GO:0043547 GO:0045785 GO:0048471 GO:0050773 GO:0072593 GO:1900026
14	0.06	0.370	5.23	0.04	0.70	3juvA	GO:0004497 GO:0005506 GO:0005783 GO:0005789 GO:0005886 GO:0006629 GO:0006694 GO:0006695 GO:0008202 GO:0008203 GO:0008398 GO:0016020 GO:0016021 GO:0016125 GO:0016126 GO:0016491 GO:0016705 GO:0020037 GO:0031090 GO:0033488 GO:0043231 GO:0046872 GO:0055114 GO:0070988
15	0.06	0.530	4.58	0.05	0.90	5a9qA	GO:0000972 GO:0005215 GO:0005634 GO:0005635 GO:0005643 GO:0006405 GO:0006406 GO:0006409 GO:0006606 GO:0006810 GO:0006913 GO:0006998 GO:0007077 GO:0010827 GO:0015031 GO:0016020 GO:0016032 GO:0016925 GO:0017056 GO:0019083 GO:0031047 GO:0031965 GO:0036228 GO:0044611 GO:0051028 GO:0075733 GO:0086014 GO:1900034
16	0.06	0.400	4.51	0.04	0.66	3qxlA	GO:0005085 GO:0005737 GO:0005886 GO:0007264 GO:0008321 GO:0016020 GO:0032485 GO:0035556 GO:0043547
17	0.06	0.386	4.97	0.06	0.68	3mpxA	GO:0001726 GO:0005085 GO:0005089 GO:0005737 GO:0005768 GO:0005769 GO:0005783 GO:0005794 GO:0005856 GO:0005886 GO:0007010 GO:0008360 GO:0016020 GO:0030027 GO:0030036 GO:0031267 GO:0032587 GO:0035023 GO:0042995 GO:0043087 GO:0043547 GO:0046847 GO:0046872
18	0.06	0.389	5.01	0.02	0.70	4gzuA	GO:0005085 GO:0005089 GO:0005737 GO:0005829 GO:0005856 GO:0007155 GO:0008092 GO:0016322 GO:0016601 GO:0019898 GO:0030316 GO:0030676 GO:0031532 GO:0033623 GO:0035023 GO:0043547 GO:0071526 GO:0071800

Consensus prediction of GO terms

Molecular Function	GO:0098772
GO-Score	0.37
Biological Processes	GO:0043087	GO:0035556	GO:0051345
GO-Score	0.37	0.37	0.37
Cellular Component	GO:0031965	GO:0005829	GO:0044611
GO-Score	0.13	0.07	0.07

(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 Rv1042c

[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]