I-TASSER results

Input Sequence in FASTA format

>protein (124 residues)
MTRVSWLPDRCLPRLPACGRGLRGSLPGDSGGTAPDSHRLPASSSPDGKNIGMQSVDLHV
ERHLPSRGRSHRTVATVTCVTALGDIRSAQLSATGAWPAVLFPSWSWLCGIGGGVDLQKP
SCRA

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTRVSWLPDRCLPRLPACGRGLRGSLPGDSGGTAPDSHRLPASSSPDGKNIGMQSVDLHVERHLPSRGRSHRTVATVTCVTALGDIRSAQLSATGAWPAVLFPSWSWLCGIGGGVDLQKPSCRA
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEEHCCCCCCCCCCCEEEEEEEEEHCCCCCCHHHHHCCCCCCEEEHCCCCCEHCCCCCEEEHCCCCCC
Conf.Score	9876778765556788667876667899889999887778888999987655545655444447888876556788887654578758888757898778756754444445654665776689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTRVSWLPDRCLPRLPACGRGLRGSLPGDSGGTAPDSHRLPASSSPDGKNIGMQSVDLHVERHLPSRGRSHRTVATVTCVTALGDIRSAQLSATGAWPAVLFPSWSWLCGIGGGVDLQKPSCRA
Prediction	7542432364014404412541445144664343454451446644634513253142314531475445342112021124345134333646442200012313211324131414446168
	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

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEEHCCCCCCCCCCCEEEEEEEEEHCCCCCCHHHHHCCCCCCEEEHCCCCCEHCCCCCEEEHCCCCCC
MTRVSWLPDRCLPRLPACGRGLRGSLPGDSGGTAPDSHRLPASSSPDGKNIGMQSVDLHVERHLPSRGRSHRTVATVTCVTALGDIRSAQLSATGAWPAVLFPSWSWLCGIGGGVDLQKPSCRA

1mgwA

0.26

0.20

0.77

0.74

MUSTER

-ASVKAVGRVCYSALPSQAH-LD--L--DEGGPFPYSQ--------DGVVFQNR------EGLLPAHSTGYYHEYTV--ITPGSPTRGARRIITGQWQEDYYTADHY-----ASFRRVDFAC--

1wftA

0.19

0.15

0.81

0.67

dPPAS

----------------------GSSGSSGPGAPNVDGIHLEPPTSPSG-NILEYSAYLAIRTAQMQDNPSQLVFMRIYCGLKTSCTVTAGQLANTSRPAIVFRKNEKGYGPATQIRWLQGNSKS

3d5gB

0.27

0.19

0.69

0.58

wdPPAS

--ADPALADVCRTKLPS----AQDTL--AKNGPYPYNR--------DGEN----------ESRLPKKGNGYYHEFTV---TPGSNDRGTRRVVTGGYGEQYWSP--------ATFQEIDPRC--

1mgwA

0.25

0.19

0.74

0.68

wMUSTER

SV--KAVGRVCYSALPSQAH-LD--L--DEGGPFPYSQ--------DGVVFQNR------EGLLPAHSTGYYHEYTV--ITPGSPTRGARRIITGQQWQEDY--YTA-----ASFRRVDFAC--

1mgwA

0.29

0.20

0.70

0.57

wPPAS

-ASVKAVGRVCYSALPSQAH-LD--L--DEGGPFPYSQ--------DGVN----------EGLLPAHSTGYYHEYTVTPGSPRG----ARRIITGQQWQEDY--YTA-----ASFRRVDFAC--

1wftA

0.21

0.16

0.77

0.69

dPPAS2

----------------------GSSGSSGPG--APSTVRI--SKNVDGGNILEYSAYLAIRTAQMQDNPSQLVFMRIYCGLKTCTVTAGQLANYTSRPAIVF---RISAKNEKGIRWLQGNSKS

1mgwA

0.26

0.19

0.72

0.71

PPAS

-ASVKAVGRVCYSALPSQAH-LD-----DEGGPFPYSQ--------DGVVFQ--------EGLLPAHSTGYYHEYTVT--PGSPT-RGARRIITGQQWQEDY--YTA-----ASFRRVDFAC--

1okgA2

0.14

0.13

0.94

0.71

Env-PPAS

L--VDEIPQAIIARSADRFASTVRPYAADKPGHIEGARNLPYTSVTRGDGKVLRSEE-EIRHNITVVQADLSSF--VFSGSGVTINIALVHHL-GLGHPYLYCSWSYSGLFRPPIRSIIDDYG-

3d5gB

0.25

0.19

0.77

0.69

MUSTER

--ADPALADVCRTKLPSQAQDLA--L--AKNGPYPYNR--------DGVVFENR------ESRLPKKGNGYYHEFTV--VTPGSNDRGTRRVVTGGYGEQYWSPDHY-----ATFQEIDPRC--

1mgwA

0.22

0.18

0.80

0.61

dPPAS

-ASVKAVGRVCYSALPSQAHDTLDLI--DEGGPFPYSQ--------DGVVFQ------NREGLLPAHSTGYYHEYTV--ITPGSPTRGARRIITGQQWQEDY----YTADHYASFRRVDFAC--

(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=-2.25

Estimated TM-score = 0.45±0.14

Estimated RMSD = 9.3±4.6Å

Download Model 2

C-score=-3.64

Download Model 3

C-score=-2.92

Download Model 4

C-score=-3.49

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	3d5gB	0.547	3.31	0.177	0.774
2	1mgwA	0.543	3.36	0.112	0.790
3	1ynvX	0.528	3.36	0.116	0.766
4	1cvmA	0.486	4.06	0.057	0.750
5	2bixA	0.484	4.28	0.069	0.782
6	3dx4A	0.472	4.41	0.090	0.806
7	1gyhA	0.472	3.97	0.049	0.742
8	1ofzA	0.472	4.22	0.053	0.758
9	2c4bA	0.470	3.90	0.095	0.726
10	5iz3A1	0.470	4.16	0.059	0.758

(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	0.06	3	2ckiA	ZN	Rep, Mult	59,63,71
2	0.04	2	1v0fE	SIA	Rep, Mult	104,105,106,108,110,112
3	0.04	2	1govA	SO4	Rep, Mult	25,29,30,32,49,50
4	0.04	2	3rbhD	C8E	Rep, Mult	74,100
5	0.04	2	1cvcA	ZN	Rep, Mult	57,59,71
6	0.04	2	2iwkA	NA	Rep, Mult	7,9,116,117
7	0.02	1	4fdpA	IMD	Rep, Mult	55,57
8	0.02	1	1lslA	FUC	Rep, Mult	78,79
9	0.02	1	4ujtK	MG	Rep, Mult	104,113
10	0.02	1	4zk0A	ZN	Rep, Mult	57,59
11	0.02	1	5hpmC	CY3	Rep, Mult	12,119
12	0.02	1	3nmtB	MG	Rep, Mult	47,48
13	0.02	1	2essA	CA	Rep, Mult	36,38
14	0.02	1	2b5lD	ZN	Rep, Mult	79,109,122
15	0.02	1	4bgaC	BGC	Rep, Mult	63,99,117
16	0.02	1	4l3eD	III	Rep, Mult	52,54,55
17	0.02	1	1iw7F	MG	Rep, Mult	55,88
18	0.02	1	3szvA	C8E	Rep, Mult	75,92,102

	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	0.157	1c54A	0.539	3.28	0.147	0.766	3.1.27.3	15,48,64,94
2	0.070	3d5gB	0.547	3.31	0.177	0.774	3.1.4.8	94,103
3	0.066	1mgwA	0.543	3.36	0.112	0.790	3.1.27.3	87
4	0.060	3bydA	0.445	4.65	0.055	0.758	3.5.2.6	25
5	0.060	1ay7A	0.535	3.33	0.126	0.766	3.1.27.3	87
6	0.060	2bixA	0.484	4.28	0.069	0.782	1.14.99.-	NA
7	0.060	2z8kC	0.288	4.32	0.027	0.484	2.3.2.2	24
8	0.060	2z8kD	0.317	5.09	0.054	0.621	2.3.2.2	NA
9	0.060	1b27A	0.464	3.78	0.099	0.702	3.1.27.3	87
10	0.060	1zgxA	0.318	3.86	0.048	0.500	3.1.27.3	NA
11	0.060	1qksB	0.400	4.51	0.073	0.694	1.7.2.1	17
12	0.060	2h2nA	0.468	3.68	0.045	0.710	3.6.1.6	NA
13	0.060	1rp5A	0.453	4.83	0.076	0.790	3.4.-.-	NA
14	0.060	3c7oA	0.464	4.17	0.045	0.750	3.2.1.55	20
15	0.060	3c4pA	0.466	4.17	0.087	0.734	3.5.2.6	69
16	0.060	3gvjA	0.466	4.60	0.057	0.782	3.2.1.129	NA
17	0.060	1e5qA	0.454	4.35	0.035	0.782	1.5.1.10	40,72
18	0.060	1n4oB	0.453	4.25	0.045	0.750	3.5.2.6	NA
19	0.060	2ow6A	0.462	4.55	0.108	0.815	3.2.1.114	NA
20	0.060	3lezA	0.452	4.30	0.048	0.726	3.5.2.6	72
21	0.060	3bfdA	0.444	4.76	0.046	0.766	3.5.2.6	NA
22	0.060	1s0kA	0.411	4.25	0.027	0.661	3.2.1.18	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	0.19	0.547	3.31	0.18	0.77	3d5gB	GO:0003723 GO:0004521 GO:0004540 GO:0016787 GO:0090501 GO:0090502
1	0.12	0.470	3.90	0.10	0.73	2c4bA	GO:0003723 GO:0004518 GO:0004519 GO:0004521 GO:0004540 GO:0004866 GO:0004867 GO:0005576 GO:0010466 GO:0010951 GO:0016787 GO:0030414 GO:0090305 GO:0090501 GO:0090502
2	0.07	0.543	3.36	0.11	0.79	1mgwA	GO:0003723 GO:0004518 GO:0004519 GO:0004521 GO:0004540 GO:0005576 GO:0016787 GO:0046589 GO:0090305 GO:0090501 GO:0090502
3	0.07	0.534	3.37	0.15	0.77	3a5eA	GO:0003723 GO:0004518 GO:0004519 GO:0004521 GO:0004540 GO:0005576 GO:0016787 GO:0046589 GO:0090305 GO:0090501 GO:0090502
4	0.07	0.433	4.09	0.07	0.69	3lv4A	GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0046872
5	0.07	0.456	3.95	0.13	0.71	1bujA	GO:0003723 GO:0004518 GO:0004519 GO:0004521 GO:0004540 GO:0005576 GO:0016787 GO:0090305 GO:0090501 GO:0090502
6	0.07	0.435	4.17	0.08	0.70	2x8tB	GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031222 GO:0046558 GO:0046872
7	0.07	0.463	4.18	0.04	0.75	3npeA	GO:0009507 GO:0009536 GO:0009570 GO:0009688 GO:0016491 GO:0016702 GO:0045549 GO:0046872 GO:0051213 GO:0055114
8	0.07	0.440	4.29	0.04	0.73	4kc7A	GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031222 GO:0046558 GO:0046872
9	0.07	0.465	4.09	0.06	0.76	2yfrA	GO:0005576 GO:0005618 GO:0005975 GO:0009758 GO:0016740 GO:0016757 GO:0046872 GO:0047725 GO:0050053
10	0.06	0.423	4.11	0.10	0.68	3q3fA	GO:0000086 GO:0000122 GO:0000165 GO:0000187 GO:0000209 GO:0000715 GO:0000717 GO:0002020 GO:0002223 GO:0002755 GO:0002756 GO:0003723 GO:0004518 GO:0004519 GO:0004521 GO:0004540 GO:0005576 GO:0005615 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0005978 GO:0006283 GO:0006294 GO:0006296 GO:0006297 GO:0006977 GO:0007179 GO:0007219 GO:0007249 GO:0007254 GO:0008543 GO:0010008 GO:0010803 GO:0010939 GO:0010992 GO:0016055 GO:0016197 GO:0016236 GO:0016787 GO:0019058 GO:0019068 GO:0019985 GO:0030512 GO:0030666 GO:0031145 GO:0032479 GO:0032480 GO:0033209 GO:0033683 GO:0034220 GO:0035666 GO:0036297 GO:0038061 GO:0038095 GO:0038128 GO:0042059 GO:0042276 GO:0042769 GO:0042787 GO:0043065 GO:0043066 GO:0043123 GO:0043161 GO:0043209 GO:0043488 GO:0044267 GO:0044822 GO:0045087 GO:0045742 GO:0045944 GO:0050852 GO:0051092 GO:0051403 GO:0051436 GO:0051437 GO:0060071 GO:0061418 GO:0070062 GO:0070423 GO:0070911 GO:0070987 GO:0075733 GO:0090090 GO:0090263 GO:0090305 GO:0090501 GO:0090502 GO:1901796
11	0.06	0.472	3.97	0.05	0.74	1gyhA	GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031222 GO:0046558 GO:0046872
12	0.06	0.426	4.36	0.05	0.72	3cu9A	GO:0004553 GO:0005737 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031222 GO:0046558 GO:0046872
13	0.06	0.430	4.15	0.02	0.69	4kcbB	GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031222 GO:0046558
14	0.06	0.396	4.62	0.10	0.69	4mlgG	GO:0004553 GO:0005975 GO:0008152 GO:0009044 GO:0016787 GO:0016798 GO:0046872
15	0.06	0.459	4.49	0.05	0.75	3kvcA	GO:0001786 GO:0004744 GO:0005737 GO:0005783 GO:0005886 GO:0007601 GO:0016020 GO:0016702 GO:0016787 GO:0016853 GO:0031090 GO:0031210 GO:0042572 GO:0043231 GO:0046872 GO:0050896 GO:0052884 GO:0052885 GO:0055114 GO:1901612
16	0.06	0.456	3.93	0.05	0.72	3qz4A	GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0045493
17	0.06	0.458	4.26	0.08	0.73	4f30A	GO:0001786 GO:0004744 GO:0005737 GO:0005783 GO:0005886 GO:0007601 GO:0016020 GO:0016702 GO:0016787 GO:0016853 GO:0031090 GO:0031210 GO:0042572 GO:0043231 GO:0046872 GO:0050896 GO:0052884 GO:0052885 GO:0055114 GO:1901612
18	0.06	0.484	4.15	0.07	0.77	5e47A	GO:0016491 GO:0016702 GO:0046872 GO:0051213 GO:0055114

Consensus prediction of GO terms

Molecular Function	GO:0004521	GO:0003723
GO-Score	0.38	0.38
Biological Processes	GO:0090502
GO-Score	0.38
Cellular Component	GO:0005576
GO-Score	0.24

(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 Rv0257

[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]