I-TASSER results

Input Sequence in FASTA format

>protein (110 residues)
MTGDQNPAPGPAPGVPIKVTPEILLQVLTTPPASGPAPFPAVPVDLPAPADIANGALFAA
GNSGVPGDVESSGLEDLDRRAHAADAVQKFSANEADAAQQFQGVGAQAEA

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MTGDQNPAPGPAPGVPIKVTPEILLQVLTTPPASGPAPFPAVPVDLPAPADIANGALFAAGNSGVPGDVESSGLEDLDRRAHAADAVQKFSANEADAAQQFQGVGAQAEA
Prediction	CCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEHCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHCCCC
Conf.Score	99889999999999886569999999874899999999999999999986555543443368899875555567788999988888876644578899988644445689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MTGDQNPAPGPAPGVPIKVTPEILLQVLTTPPASGPAPFPAVPVDLPAPADIANGALFAAGNSGVPGDVESSGLEDLDRRAHAADAVQKFSANEADAAQQFQGVGAQAEA
Prediction	86466543444446131412350034114335364535253242724343633432122234332324345533641454343353355154655533541542356478
	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

CCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEHCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHCCCC
MTGDQNPAPGPAPGVPIKVTPEILLQVLTTPPASGPAPFPAVPVDLPAPADIANGALFAAGNSGVPGDVESSGLEDLDRRAHAADAVQKFSANEADAAQQFQGVGAQAEA

4tshA

0.15

1.00

1.02

MUSTER

GTQTGNPATNLPEAQGSASKEAEQSQNQAGETNGSPVEVPAAKDAKSAGVNVVQDADVNKGTVKTAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAEVAKIKA

4tshA

0.14

0.96

0.84

dPPAS

GTQTGNPATNLPEAQGSASKEAEQSQNQAGETNGS----IPVEVPKTAGVNVVQDADVNKGTVKTAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAEVAKIKA

4tshA

0.21

0.19

0.90

0.64

wdPPAS

GTQTGNPATNLPEAQGSASKEAEQSQNQAGET-NGSIP---VEVPKTD-----DQAAKDAKSAGV--NVVQDADVNKGTVKTAEEAVQKETEIKEDYTKQAEDIKKTTDQ

4tshA

0.16

0.15

0.93

0.92

wMUSTER

GTQTGNPATNLPEAQGSASKEAEQSQNQAGETNGS--------IPVEVPKTDLDQAAKDAKSAGVKGTVKTAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAE

1g9lA

0.24

0.22

0.91

0.63

wPPAS

--GPLGSAAPAVRTVP-KYAA----GV-RNPQ-QHLNAQPQVTMQQPAVHVQGQSMLASAGERGITGELLHMLESPESLRSKVDEAVAVLQAHQAKEAAQ-KAVNSATGV

4tshA

0.16

0.15

0.93

0.84

dPPAS2

GTQTGNPATNLPEAQGSASKEAEQSQNQAGETNGS--------IPVEVPKTDLDQAAKDAKSAGVKGTVKTAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAE

4tshA

0.22

0.20

0.90

0.84

PPAS

GTQTGNPATNLPEAQGSASKEAEQSQNQAGET-NGSIP---VEVPKTD--DQ---AAKDAKSAGV--NVVQDADVNKGTVKTAEEAVQKETEIKEDYTKQAEDIKKTTDQ

4tshA

0.20

0.18

0.93

0.72

Env-PPAS

GTQTGNPATNLPEAQGSASKEAEQSQNQAGET-NGSIP---VEVPKTD-LDQ---AAKDAKSAGVKGTVKTAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAE

4qo5A3

0.13

0.11

0.84

0.88

MUSTER

LFGLIYAHPMPRTGLSVEAMPESTAEALAKQGLTIAKALVGVKLPMPISLAPDIKTGKFLYATLPDGSPGLISEEEMAKRREQMVKICSACH------------------

3zifN

0.12

0.10

0.83

0.70

dPPAS

SGSVQDKTGSNMLGGV--VLPPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYM-----------ILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA------

(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=-3.80

Estimated TM-score = 0.30±0.10

Estimated RMSD = 12.9±4.2Å

Download Model 2

C-score=-4.22

Download Model 3

C-score=-4.55

Download Model 4

C-score=-4.62

Download Model 5

C-score=-4.59

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	5d92D	0.602	3.50	0.098	0.900
2	3o0rB	0.592	3.80	0.064	0.882
3	2gyqA	0.582	3.43	0.087	0.827
4	4uosA	0.579	2.87	0.037	0.746
5	4xydA	0.578	4.01	0.046	0.882
6	3jclA	0.577	3.83	0.064	0.891
7	4akkA	0.574	3.35	0.064	0.836
8	4lepA	0.572	3.63	0.069	0.864
9	4zktB	0.571	2.67	0.036	0.709
10	3j08A	0.570	3.71	0.046	0.855

(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	0.07	12	3eymB	EYK	Rep, Mult	86,89,90
2	0.06	10	1ji5A	FE	Rep, Mult	96,100
3	0.06	10	1t2kD	NUC	Rep, Mult	72,73,79,80,83
4	0.06	10	1sumB	FE	Rep, Mult	92,93,96
5	0.05	8	1ybkC	BEQ	Rep, Mult	85,88,89,92,93
6	0.05	9	4s1xA	III	Rep, Mult	73,76,77,79,80,83,84,87,90,91,94
7	0.04	7	3mgnF	DTR	Rep, Mult	99,100,103,104
8	0.04	6	2c9lZ	NUC	Rep, Mult	70,73,76,77,78,80
9	0.03	5	4mndA	MG	Rep, Mult	57,60,76
10	0.02	4	2ymkA	ZN	Rep, Mult	90,94
11	0.01	1	2fmm9	III	Rep, Mult	18,19,21,22,62,63,65
12	0.01	2	3s15A	QNA	Rep, Mult	63,68,72
13	0.01	1	1f8iB	MG	Rep, Mult	4,51
14	0.01	1	2porA	CA	Rep, Mult	22,45
15	0.01	1	2hgu3	III	Rep, Mult	15,16,17,18,19,22
16	0.01	1	2o011	CLA	Rep, Mult	69,70
17	0.01	1	2ja50	III	Rep, Mult	18,25,26
18	0.01	2	1vs82	III	Rep, Mult	18,22,23,25,51,52,54,55
19	0.01	1	3pcaM	DHB	Rep, Mult	11,17
20	0.01	1	1l0l7	III	Rep, Mult	44,45,46,47,48,51,52,53,59,60,63,64,65

	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	3ixzA	0.533	3.70	0.047	0.846	3.6.3.10	NA
2	0.060	2vuxB	0.398	4.30	0.033	0.654	1.17.4.1	NA
3	0.060	3fk5A	0.503	3.63	0.085	0.800	2.3.1.41	NA
4	0.060	2hc8A	0.306	4.86	0.056	0.600	3.6.3.-	52
5	0.060	1z8lA	0.517	4.27	0.124	0.855	3.4.17.21	NA
6	0.060	2vumA	0.401	4.84	0.109	0.718	2.7.7.6	NA
7	0.060	1mo7A	0.307	4.73	0.053	0.573	3.6.3.9	34,37
8	0.060	1z0hB	0.308	5.09	0.048	0.636	3.4.24.69	75
9	0.060	2ivpA	0.524	2.86	0.058	0.691	3.4.24.57	17
10	0.060	3g61A	0.510	4.10	0.036	0.782	3.6.3.44	NA
11	0.060	3btaA	0.501	3.16	0.056	0.709	3.4.24.69	NA
12	0.060	1w2wM	0.509	3.15	0.047	0.718	5.3.1.23	24,55
13	0.060	1w07B	0.518	4.35	0.075	0.836	1.3.3.6	NA
14	0.060	1dodA	0.513	4.05	0.039	0.791	1.14.13.2	NA
15	0.060	3c46B	0.525	4.17	0.057	0.809	2.7.7.6	28,62
16	0.060	1rsrB	0.520	3.75	0.077	0.800	1.17.4.1	84
17	0.060	3h0gA	0.506	4.52	0.096	0.918	2.7.7.6	86
18	0.060	1qxoC	0.510	3.44	0.057	0.736	4.2.3.5	52,53,81
19	0.060	2fonB	0.535	4.24	0.067	0.836	1.3.3.6	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	0.08	0.554	3.28	0.07	0.79	2gs4A	GO:0006974
1	0.07	0.578	4.01	0.05	0.88	4xydA	GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0020037 GO:0055114 GO:0070469 GO:1902600
2	0.07	0.568	4.03	0.02	0.89	3ayfA	GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0020037 GO:0046872 GO:0055114 GO:1902600
3	0.07	0.577	3.83	0.06	0.89	3jclA	GO:0009405 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0033644 GO:0039663 GO:0044165 GO:0044173 GO:0044177 GO:0046718 GO:0046813 GO:0055036 GO:0061025
4	0.07	0.582	3.43	0.09	0.83	2gyqA	GO:0046872
5	0.07	0.566	3.85	0.03	0.85	5i08A	GO:0005198 GO:0009405 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0033644 GO:0039663 GO:0044173 GO:0046718 GO:0046813 GO:0055036 GO:0061025
6	0.07	0.527	3.20	0.05	0.71	3g9gA	GO:0000144 GO:0000147 GO:0001400 GO:0004857 GO:0005934 GO:0005935 GO:0006897 GO:0007049 GO:0032185 GO:0042802 GO:0043086 GO:0061645
7	0.07	0.564	3.99	0.07	0.85	5djqA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006119 GO:0009055 GO:0009060 GO:0015078 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0019411 GO:0019646 GO:0019825 GO:0020037 GO:0045154 GO:0045278 GO:0046872 GO:0055114 GO:0070069 GO:0070469 GO:0070470 GO:1902600
8	0.07	0.592	3.80	0.06	0.88	3o0rB	GO:0004129 GO:0005506 GO:0005886 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0019333 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
9	0.07	0.511	2.41	0.07	0.62	3s84B	GO:0001523 GO:0002227 GO:0005319 GO:0005507 GO:0005576 GO:0005615 GO:0005769 GO:0005788 GO:0005829 GO:0006695 GO:0006810 GO:0006869 GO:0006982 GO:0007159 GO:0008203 GO:0008289 GO:0009986 GO:0010873 GO:0010898 GO:0015485 GO:0016209 GO:0017127 GO:0019430 GO:0030300 GO:0031102 GO:0031210 GO:0032374 GO:0033344 GO:0033700 GO:0034361 GO:0034364 GO:0034371 GO:0034372 GO:0034375 GO:0034378 GO:0034380 GO:0034445 GO:0035634 GO:0042157 GO:0042158 GO:0042627 GO:0042632 GO:0042744 GO:0042803 GO:0043691 GO:0044240 GO:0044267 GO:0045723 GO:0046470 GO:0051006 GO:0055088 GO:0060228 GO:0065005 GO:0070062 GO:0070328 GO:0072562
10	0.07	0.504	4.23	0.04	0.78	2yevA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015002 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0022904 GO:0046872 GO:0055114 GO:0070469 GO:1902600
11	0.07	0.483	4.04	0.07	0.81	4o6mB	GO:0000166 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016780 GO:0046872
12	0.06	0.453	4.04	0.06	0.68	3oghB
13	0.06	0.461	3.83	0.05	0.73	3hiuD
14	0.06	0.549	3.88	0.04	0.85	4mndA	GO:0003824 GO:0008152 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016779 GO:0016780 GO:0046872
15	0.06	0.375	5.05	0.07	0.72	3mydA	GO:0005886 GO:0006810 GO:0009306 GO:0015031 GO:0016020 GO:0016021 GO:0044780 GO:0044781
16	0.06	0.368	3.59	0.01	0.54	3fseB	GO:0016798
17	0.06	0.393	4.67	0.07	0.72	1jofA	GO:0016853 GO:0017057 GO:0042952 GO:0047768
18	0.06	0.611	3.46	0.09	0.91	5d92B	GO:0000166 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016780 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0020037	GO:0004129	GO:0005506	GO:0016966
GO-Score	0.13	0.13	0.13	0.07
Biological Processes	GO:1902600	GO:0009060	GO:0006974	GO:0009405	GO:0019064	GO:0046813
GO-Score	0.13	0.13	0.08	0.07	0.07	0.07
Cellular Component	GO:0016021	GO:0070469	GO:0044177	GO:0044173	GO:0044165	GO:0019031	GO:0055036
GO-Score	0.19	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 Rv3898c

[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]