I-TASSER results

Input Sequence in FASTA format

>protein (93 residues)
MTDSEHVGKTCQIDVLIEEHDERTRAKARLSWAGRQMVGVGLARLDPADEPVAQIGDELA
IARALSDLANQLFALTSSDIEASTHQPVTGLHH

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MTDSEHVGKTCQIDVLIEEHDERTRAKARLSWAGRQMVGVGLARLDPADEPVAQIGDELAIARALSDLANQLFALTSSDIEASTHQPVTGLHH
Prediction	CCCCCCCCCEEEEEEEEEHCCCEEEEEEEEHCCCCEEEEEEEEHCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCEEHCCC
Conf.Score	998877775899999999869968999999689988999999978999988886589999999999999999999999999985887565689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MTDSEHVGKTCQIDVLIEEHDERTRAKARLSWAGRQMVGVGLARLDPADEPVAQIGDELAIARALSDLANQLFALTSSDIEASTHQPVTGLHH
Prediction	746364644404030203257741403030447544130303033347367234124120113013400440263036314734454244458
	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

CCCCCCCCCEEEEEEEEEHCCCEEEEEEEEHCCCCEEEEEEEEHCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCEEHCCC
MTDSEHVGKTCQIDVLIEEHDERTRAKARLSWAGRQMVGVGLARLDPADEPVAQIGDELAIARALSDLANQLFALTSSDIEASTHQPVTGLHH

4wpyA

0.53

0.51

0.95

4.50

MUSTER

----DHVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLLY-

4wpyA

0.53

0.51

0.95

7.13

dPPAS

----DHVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLLY-

4wpyA

0.53

0.51

0.95

7.69

wdPPAS

----DHVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLLY-

4wpyA

0.54

0.51

0.94

5.65

wMUSTER

-----HVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLL-Y

4wpyA

0.53

0.51

0.95

5.92

wPPAS

----DHVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLL-Y

4wpyA

0.53

0.51

0.95

13.85

dPPAS2

----DHVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLLY-

4wpyA

0.53

0.51

0.95

5.86

PPAS

----DHVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLLY-

4wpyA

0.53

0.51

0.95

5.30

Env-PPAS

----DHVLQHWTVDISIDEHEGLTRAKARLRWREKELVGVGLARLNPADRNVPEIGDELSVARALSDLGKRMLKVSTHDIEAVTHQPARLLY-

2fggA

0.98

0.87

0.89

3.69

MUSTER

---SEHVGKTCQIDVLIEEHDERTRAKARLSWAG-RQVGVGLARLDPADEPVAQIGDELAIARALSDLANQLFALTSSDIEASTHQP------

2fggA

0.98

0.87

0.89

5.55

dPPAS

---SEHVGKTCQIDVLIEEHDERTRAKARLSWAG-RQVGVGLARLDPADEPVAQIGDELAIARALSDLANQLFALTSSDIEASTHQP------

(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=1.50

Estimated TM-score = 0.92±0.06

Estimated RMSD = 1.1±1.1Å

Download Model 2

C-score=-4.50

Download Model 3

C-score=-1.53

Download Model 4

C-score=0.02

Download Model 5

C-score=-5.00

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	4wpyA	0.923	0.58	0.534	0.946
2	2fggA	0.781	1.62	0.988	0.882
3	1iznB	0.651	2.51	0.075	0.860
4	4akrB	0.637	2.33	0.067	0.839
5	4kwyA	0.629	2.72	0.073	0.828
6	4uv2A	0.628	3.76	0.077	0.903
7	3bghA	0.619	2.67	0.100	0.839
8	1h2iV	0.601	2.44	0.122	0.774
9	3k07A	0.599	3.55	0.080	0.946
10	4pkcA1	0.596	3.62	0.022	0.882

(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	9	1mz9B	VDY	Rep, Mult	65,68,72
2	0.06	8	3gxvA	III	Rep, Mult	65,68,71,72,75
3	0.05	7	1ybkC	BEQ	Rep, Mult	61,64,65,68,69
4	0.05	6	2h9dD	PYR	Rep, Mult	58,61
5	0.04	5	1pcrM	BCL	Rep, Mult	56,59,60,63
6	0.04	5	1hwjB	ADP	Rep, Mult	39,40,41,64,65,68,69,70,71
7	0.04	5	1tqqA	NCO	Rep, Mult	53,57
8	0.03	4	3i54D	CMP	Rep, Mult	72,76
9	0.03	4	3wguB	CLR	Rep, Mult	77,80
10	0.02	3	4kt0F	CLA	Rep, Mult	55,59
11	0.02	2	4hgaA	PC4	Rep, Mult	63,67
12	0.01	2	2hn2D	CA	Rep, Mult	79,86
13	0.01	2	3m9iA	3PE	Rep, Mult	74,78
14	0.01	1	3n3pB	AMP	Rep, Mult	34,35,57,60,63
15	0.01	1	2dvp0	III	Rep, Mult	19,20,23,25,27,42
16	0.01	2	1nuiA	MG	Rep, Mult	19,49
17	0.01	2	3lk4G	III	Rep, Mult	23,24,41,43
18	0.01	2	1hw8C	114	Rep, Mult	23,42,43,46,47,48

	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	5coxA	0.549	3.79	0.034	0.839	1.14.99.1	NA
2	0.060	1prhA	0.545	3.86	0.011	0.850	1.14.99.1	NA
3	0.060	2carA	0.546	3.38	0.091	0.753	3.6.1.19	NA
4	0.060	2w90B	0.530	3.89	0.086	0.785	1.1.1.44	NA
5	0.060	3etdA	0.535	3.53	0.087	0.817	1.4.1.3	NA
6	0.060	1pdyA	0.529	3.83	0.050	0.796	4.2.1.11	27
7	0.060	2dw6A	0.546	2.77	0.157	0.720	4.2.1.81	NA
8	0.060	1mo7A	0.288	4.66	0.063	0.559	3.6.3.9	42,61,67
9	0.060	2fuaA	0.528	2.93	0.066	0.677	4.1.2.17	NA
10	0.060	3ixzA	0.561	3.23	0.036	0.817	3.6.3.10	NA
11	0.060	2psnC	0.349	3.59	0.011	0.505	4.2.1.11	27
12	0.060	3b8eC	0.560	3.46	0.036	0.839	3.6.3.9	73
13	0.060	1kkoA	0.543	3.08	0.177	0.774	4.3.1.2	NA
14	0.060	1z6fA	0.504	3.23	0.071	0.720	3.4.16.4	NA
15	0.060	3fwnA	0.536	3.79	0.054	0.785	1.1.1.44	NA
16	0.060	3b8eA	0.556	3.29	0.024	0.817	3.6.3.9	NA
17	0.060	2z3tA	0.484	3.86	0.068	0.774	1.-.-.-	NA
18	0.060	2pyuA	0.564	2.97	0.053	0.742	3.6.1.15	25
19	0.060	2ptxA	0.528	3.92	0.037	0.817	4.2.1.11	27

(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	0.637	2.33	0.07	0.84	4akrB	GO:0000902 GO:0003779 GO:0005737 GO:0005856 GO:0005884 GO:0008290 GO:0009617 GO:0030036 GO:0044351 GO:0045335 GO:0051015 GO:0051016 GO:0051693
1	0.07	0.638	2.71	0.07	0.84	4kwyA	GO:0019867 GO:0043165
2	0.07	0.540	4.04	0.08	0.95	2v50D	GO:0005215 GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0016020 GO:0016021 GO:0046677
3	0.07	0.600	2.44	0.12	0.77	1h2iA	GO:0000724 GO:0000730 GO:0003677 GO:0005634 GO:0005654 GO:0006281 GO:0006302 GO:0006310 GO:0006974 GO:0010792 GO:0016925 GO:0034599 GO:0042802 GO:0043234 GO:0045002 GO:2000819
4	0.07	0.636	3.20	0.07	0.85	4uv3A	GO:0005886 GO:0009279 GO:0016020 GO:0022610 GO:0030288 GO:0031246 GO:0042802 GO:0044010 GO:0071806
5	0.07	0.564	3.71	0.05	0.89	3nogA	GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006855 GO:0015238 GO:0015307 GO:0016020 GO:0016021 GO:0042493 GO:0042802 GO:0046618
6	0.07	0.548	3.68	0.06	0.89	4mt1A	GO:0005215 GO:0006810 GO:0016020 GO:0016021
7	0.07	0.562	3.88	0.11	0.91	3d9bA	GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006855 GO:0015238 GO:0015307 GO:0016020 GO:0016021 GO:0042493 GO:0042802 GO:0046618
8	0.07	0.650	2.58	0.03	0.87	5adxL	GO:0001669 GO:0003779 GO:0005737 GO:0005903 GO:0008290 GO:0014704 GO:0016020 GO:0030018 GO:0030027 GO:0030030 GO:0030032 GO:0030036 GO:0030863 GO:0031115 GO:0031175 GO:0048487 GO:0048747 GO:0051015 GO:0051016 GO:0090036
9	0.07	0.486	2.93	0.01	0.67	4moaA	GO:0005102 GO:0006952 GO:0009405 GO:0030435
10	0.07	0.454	3.86	0.09	0.69	2uu7A	GO:0000166 GO:0003824 GO:0004351 GO:0004356 GO:0005524 GO:0005737 GO:0005739 GO:0006542 GO:0006807 GO:0016829 GO:0016874
11	0.07	0.573	3.14	0.09	0.84	2i9iA	GO:0009279
12	0.07	0.552	3.78	0.05	0.88	3w9iF	GO:0005215 GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0016020 GO:0016021 GO:0046677
13	0.07	0.393	4.59	0.10	0.75	3u0oB	GO:0000166 GO:0000287 GO:0004756 GO:0005524 GO:0005829 GO:0016260 GO:0016301 GO:0016310 GO:0016740 GO:0070329
14	0.07	0.619	2.67	0.10	0.84	3bghA	GO:0009279
15	0.06	0.415	2.90	0.01	0.57	3b55A	GO:0046677 GO:0046872
16	0.06	0.393	4.42	0.06	0.70	4metA	GO:0005737 GO:0016829 GO:0016831 GO:0030288 GO:0033609 GO:0045735 GO:0046564 GO:0046872
17	0.06	0.532	3.73	0.11	0.87	4dnrA	GO:0005215 GO:0005375 GO:0005507 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0006878 GO:0008324 GO:0010272 GO:0010273 GO:0015080 GO:0015673 GO:0015679 GO:0016020 GO:0016021 GO:0046688 GO:0060003 GO:1902601
18	0.06	0.526	3.94	0.09	0.88	4k0eB	GO:0005215 GO:0006810 GO:0006812 GO:0008324 GO:0016020 GO:0016021 GO:0098655

Consensus prediction of GO terms

Molecular Function	GO:0042802	GO:0051015	GO:0003677	GO:0015238
GO-Score	0.13	0.07	0.07	0.07
Biological Processes	GO:0043165	GO:0009617	GO:0044351	GO:0000902	GO:0051016	GO:0071806	GO:0000730	GO:2000819	GO:0016925	GO:0006855	GO:0034599	GO:0010792	GO:0046677	GO:0022610	GO:0044010
GO-Score	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07
Cellular Component	GO:0005886	GO:0045335	GO:0008290	GO:0005884	GO:0005654	GO:0031246	GO:0016021	GO:0030288
GO-Score	0.13	0.07	0.07	0.07	0.07	0.07	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 Rv2632c

[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]