I-TASSER results

Input Sequence in FASTA format

>protein (124 residues)
MSVIQDDYVKQAEVIRGLPKKKNGFELTTTQLRVLLSLTAQLFDEAQQSANPTLPRQLKE
KVQYLRVRFVYQSGREDAVKTFVRNAKLLEALEGIGDSRDGLLRFCRYMEALAAYKKYLD
PKDK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSVIQDDYVKQAEVIRGLPKKKNGFELTTTQLRVLLSLTAQLFDEAQQSANPTLPRQLKEKVQYLRVRFVYQSGREDAVKTFVRNAKLLEALEGIGDSRDGLLRFCRYMEALAAYKKYLDPKDK
Prediction	CCCCCHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHCCCCC
Conf.Score	9667666899999999999985788998999999999999999999976765578899999999889999988477557899998869999998765789999999999999999999878889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSVIQDDYVKQAEVIRGLPKKKNGFELTTTQLRVLLSLTAQLFDEAQQSANPTLPRQLKEKVQYLRVRFVYQSGREDAVKTFVRNAKLLEALEGIGDSRDGLLRFCRYMEALAAYKKYLDPKDK
Prediction	6524676116306404622565654503121024124304403441445647613650253043030320031144750450264250262056146437304400510100001033335768
	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

CCCCCHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHCCCCC
MSVIQDDYVKQAEVIRGLPKKKNGFELTTTQLRVLLSLTAQLFDEAQQSANPTLPRQLKEKVQYLRVRFVYQSGREDAVKTFVRNAKLLEALEGIGDSRDGLLRFCRYMEALAAYKKYLDPKDK

5an6A

0.21

0.19

0.92

2.02

MUSTER

LKEDLKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

5an6A

0.21

0.19

0.92

2.14

dPPAS

LKEDLKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

5an6A

0.21

0.19

0.92

3.31

wdPPAS

LKEDLKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

5an6A

0.21

0.19

0.92

2.38

wMUSTER

LKEDLKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

5an6A

0.22

0.20

0.92

3.40

wPPAS

VSLKEKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

5an6A

0.21

0.19

0.92

6.96

dPPAS2

LKEDLKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

5an6A

0.21

0.19

0.92

2.64

PPAS

LKEDLKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

5an6A

0.21

0.19

0.92

4.06

Env-PPAS

LKEDLKDLVRKAEEIGRELSGK----LKTNQLRKFHGHLTKIWSNYIYKNPEKFNEEILNELHFMKIFLAYQVGR--DIEGISELKEILEPLIDEIKTPDEFEKFKKFYDAILAYHKFHS----

4xdnA1

0.17

0.16

0.97

0.90

MUSTER

DKLSISQVYHLAQEYRDHAYSIANKIGSEEGLKQYYGLMNMSIQMFQLLKTKTLSVLEDSKVTFEMVELLIQET-YNFDLAELYISSLKERLQTHQSDTD-LVEEIMRCEFLLLHDLPLM-RD-

4xdnA1

0.13

0.97

0.78

dPPAS

DKLSISQVYHLAQEYRDHAYSIANKIGSEEGLKQYYGLMNMSIQMFQLLTKCTLSVLEDSKVTFEMVELLIQETYNFDLAELYISSLKERLQTHQSDT--DLVEEIMRCEFLLLHDLPLMRD--

(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=0.55

Estimated TM-score = 0.79±0.09

Estimated RMSD = 3.3±2.3Å

Download Model 2

C-score=-2.25

Download Model 3

C-score=-2.15

Download Model 4

C-score=-2.87

Download Model 5

C-score=-2.45

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	5an6A	0.876	1.02	0.184	0.919
2	3g61A4	0.672	2.87	0.105	0.903
3	3ripA2	0.615	3.70	0.125	0.919
4	4f4cA4	0.597	3.76	0.083	0.935
5	2j8sA	0.597	3.91	0.085	0.919
6	3j9eD	0.593	4.17	0.052	0.927
7	3ixzA	0.589	4.02	0.041	0.944
8	4a01A	0.587	4.14	0.082	0.976
9	3j08A	0.583	3.52	0.062	0.863
10	3aqpA	0.581	4.31	0.050	0.968

(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	4	3wmmO	CRT	Rep, Mult	102,119
2	0.08	4	3scxA	CA	Rep, Mult	68,72
3	0.04	2	3s7bA	BU3	Rep, Mult	55,58,95,98
4	0.04	2	1vf5S	III	Rep, Mult	88,89
5	0.02	1	3nh3X	GP7	Rep, Mult	39,82,83,102,116,119
6	0.02	1	3hdlA	UUU	Rep, Mult	23,82
7	0.02	1	1iw7F	MG	Rep, Mult	56,60
8	0.02	1	3e6sE	FE	Rep, Mult	61,65
9	0.02	1	5e7cD	CLA	Rep, Mult	36,42,43,65
10	0.02	1	3qksB	III	Rep, Mult	64,71
11	0.02	1	2sasA	CA	Rep, Mult	96,98,100,102,111
12	0.02	1	1iw7P	MG	Rep, Mult	32,36
13	0.02	1	3ar7A	PTY	Rep, Mult	34,36,69,73,77
14	0.02	1	3se1A	MG	Rep, Mult	114,117
15	0.02	1	1ea4J	NUC	Rep, Mult	27,28,30
16	0.02	1	2qcoA	GOL	Rep, Mult	39,43,78,79,106
17	0.02	1	4tt0B	IOD	Rep, Mult	65,66,69

	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	1w27A	0.527	4.31	0.025	0.823	4.3.1.24	NA
2	0.060	1nyqB	0.509	3.55	0.043	0.758	6.1.1.3	NA
3	0.060	1gu6A	0.534	4.44	0.036	0.863	1.7.2.2	NA
4	0.060	1eulA	0.536	3.51	0.059	0.790	3.6.3.8	NA
5	0.060	3b8eC	0.589	3.89	0.050	0.935	3.6.3.9	69
6	0.060	1ygeA	0.450	4.31	0.009	0.750	1.13.11.12	NA
7	0.060	1jtnA	0.299	4.29	0.018	0.444	3.2.1.17	NA
8	0.060	1d7lA	0.495	4.38	0.065	0.806	1.14.13.2	NA
9	0.060	1mhyD	0.522	4.22	0.084	0.855	1.14.13.25	NA
10	0.060	1nj8A	0.512	3.58	0.053	0.742	6.1.1.15	NA
11	0.060	1ggmB	0.536	3.69	0.085	0.790	6.1.1.14	32
12	0.060	2np0A	0.463	4.42	0.042	0.782	3.4.24.69	NA
13	0.060	2iukB	0.507	4.41	0.041	0.806	1.13.11.12	NA
14	0.060	2cseW	0.519	4.66	0.054	0.863	3.6.4.13	NA
15	0.060	2hc8A	0.227	4.42	0.149	0.371	3.6.3.-	37
16	0.060	3bnjA	0.523	4.55	0.061	0.863	1.7.2.2	71
17	0.060	3a1cB	0.268	5.07	0.030	0.516	3.6.3.-	NA
18	0.060	1qdbA	0.520	4.56	0.043	0.855	1.7.2.2	24,114
19	0.060	1nj8D	0.515	3.75	0.067	0.750	6.1.1.15	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	0.436	4.69	0.05	0.83	5c73A	GO:0000166 GO:0005524 GO:0006810 GO:0016021 GO:0016887 GO:0042626 GO:0055085
1	0.07	0.570	3.99	0.05	0.90	3a3yA	GO:0000166 GO:0005391 GO:0005524 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0010248 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0090662
2	0.07	0.636	3.48	0.07	0.95	4m1mA	GO:0000086 GO:0000166 GO:0002481 GO:0002485 GO:0002489 GO:0002591 GO:0005524 GO:0005886 GO:0006810 GO:0006855 GO:0008559 GO:0009986 GO:0015893 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042623 GO:0042626 GO:0042908 GO:0046581 GO:0055085 GO:0070062 GO:0072089
3	0.07	0.503	4.31	0.06	0.82	4f4cA	GO:0000166 GO:0005524 GO:0006810 GO:0006855 GO:0008559 GO:0010038 GO:0015562 GO:0016020 GO:0016021 GO:0016324 GO:0016787 GO:0016887 GO:0042626 GO:0042908 GO:0045087 GO:0050829 GO:0055085 GO:0093002
4	0.07	0.444	3.60	0.03	0.63	3b5wA	GO:0000166 GO:0005319 GO:0005524 GO:0005886 GO:0006810 GO:0006869 GO:0008144 GO:0008289 GO:0015437 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0034040 GO:0042626 GO:0043190 GO:0055085 GO:1901264
5	0.07	0.445	4.20	0.06	0.76	4pl0B	GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0015031 GO:0016020 GO:0016021 GO:0016887 GO:0030153 GO:0042626 GO:0043213 GO:0055085
6	0.07	0.487	3.83	0.04	0.74	4ayxA	GO:0000166 GO:0005215 GO:0005524 GO:0005739 GO:0005743 GO:0006810 GO:0016020 GO:0016021 GO:0016887 GO:0032592 GO:0042626 GO:0042803 GO:0055085
7	0.07	0.494	3.71	0.02	0.74	3zgxB	GO:0000166 GO:0003677 GO:0005524 GO:0005694 GO:0005737 GO:0006260 GO:0007059 GO:0007062 GO:0030261 GO:0042802 GO:0051276
8	0.07	0.471	2.33	0.03	0.57	4mycA	GO:0000166 GO:0005524 GO:0005739 GO:0005743 GO:0006810 GO:0006811 GO:0006879 GO:0016020 GO:0016021 GO:0016887 GO:0022857 GO:0042626 GO:0044281 GO:0055072 GO:0055085
9	0.07	0.475	4.12	0.04	0.74	3qf4B	GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0055085
10	0.07	0.482	3.63	0.09	0.73	3qf7A	GO:0000166 GO:0005524 GO:0006281 GO:0006974 GO:0016787 GO:0046872
11	0.07	0.474	3.82	0.06	0.71	3auyA	GO:0000166 GO:0005524 GO:0006281 GO:0006302 GO:0006974 GO:0008270 GO:0016787 GO:0016887 GO:0046872
12	0.07	0.466	3.95	0.03	0.73	5da9B	GO:0000723 GO:0005089 GO:0005524 GO:0005634 GO:0006281 GO:0016887 GO:0030870 GO:0035023 GO:0043547
13	0.07	0.529	3.26	0.07	0.75	3b5xA	GO:0000166 GO:0005319 GO:0005524 GO:0005886 GO:0006810 GO:0006869 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0034040 GO:0042626 GO:0043190 GO:0055085
14	0.07	0.418	3.57	0.07	0.60	4ry2A	GO:0005524 GO:0006508 GO:0006810 GO:0008233 GO:0008234 GO:0016020 GO:0016021 GO:0016887 GO:0022885 GO:0042626 GO:0043213 GO:0055085
15	0.07	0.532	3.23	0.04	0.74	4a82A	GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042626 GO:0055085
16	0.06	0.429	4.56	0.08	0.70	4mrrA	GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0046689 GO:0055085
17	0.06	0.552	2.94	0.04	0.73	4q4aA	GO:0000166 GO:0005524 GO:0006810 GO:0006869 GO:0016020 GO:0016021 GO:0016887 GO:0034040 GO:0042626 GO:0046872 GO:0055085
18	0.06	0.352	5.08	0.02	0.66	2vf8B	GO:0000166 GO:0003677 GO:0004518 GO:0005524 GO:0005737 GO:0006281 GO:0006289 GO:0006974 GO:0009380 GO:0009381 GO:0016887 GO:0046872 GO:0090305

Consensus prediction of GO terms

Molecular Function	GO:0032559	GO:0032550	GO:0035639	GO:0016820	GO:0043492	GO:0015405
GO-Score	0.58	0.58	0.58	0.48	0.48	0.48
Biological Processes	GO:0044765	GO:0044763
GO-Score	0.48	0.48
Cellular Component	GO:0031224
GO-Score	0.46

(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 Rv2822c

[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]