I-TASSER results

Input Sequence in FASTA format

>protein (115 residues)
MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSA
ACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV
Prediction	CCCCCCCCHHHHHHHHHHHHHCCCCCCCCCEEEHCCEEEEEEEHCCCCCEEEEEEHCCCCCCCHHHHHHHHHHHHHHHCCCCCEEEEEEEHCCCCCCCCCCHHHHHHHHHHCCCC
Conf.Score	9988888579999999999859999999974565758889998579987899999858999975889999999999989997679999998799995548999999998878889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV
Prediction	8665656566025302610671432714241343320440404467644203030212133120153035203500671750660504120324134630265015404634254
	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

CCCCCCCCHHHHHHHHHHHHHCCCCCCCCCEEEHCCEEEEEEEHCCCCCEEEEEEHCCCCCCCHHHHHHHHHHHHHHHCCCCCEEEEEEEHCCCCCCCCCCHHHHHHHHHHCCCC
MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

3.86

MUSTER

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

5.94

dPPAS

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

5.50

wdPPAS

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

4.72

wMUSTER

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

5.03

wPPAS

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

10.58

dPPAS2

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

4.94

PPAS

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

5irdA

1.00

5.26

Env-PPAS

MSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWGPDKITEDGREQLRALGFTV

1wcjA

0.32

0.29

0.89

3.57

MUSTER

MSKKVT-----KEDVLNALKNVIDFELGLDVVSLGLVYDIQIDDQ---NNVKVLMTMTTPMCPLAGMILSDAEEAIKKIEGVNNVEVELTFDPPWTPERMSPELREKFGV-----

1wcjA

0.30

0.27

0.89

5.51

dPPAS

-----MSKKVTKEDVLNALKNVIDFELGLDVVSLGLVYDIQIDDQN---NVKVLMTMTTPMCPLAGMILSDAEEAIKKIEGVNNVEVELTFDPPWTPERMSPELREKFGV-----

(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=0.47

Estimated TM-score = 0.78±0.10

Estimated RMSD = 3.3±2.3Å

Download Model 2

C-score=-0.11

Download Model 3

C-score=1.15

Download Model 4

C-score=-1.53

Download Model 5

C-score=-4.19

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	5irdA	0.860	1.94	0.965	0.991
2	4clfA	0.567	3.79	0.057	0.896
3	3m8wA	0.554	3.60	0.080	0.835
4	2xzm3	0.553	3.86	0.060	0.870
5	3j38H	0.547	3.96	0.062	0.844
6	2atwC	0.546	4.06	0.086	0.861
7	3fwuA	0.545	3.28	0.063	0.756
8	3u5cH	0.545	3.86	0.102	0.852
9	4rhoA	0.544	4.18	0.047	0.896
10	3j7aJ	0.542	4.01	0.061	0.861

(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	2bw7A	APC	Rep, Mult	88,89,90,91,92,93,97,98
2	0.06	3	3prqE	III	Rep, Mult	64,67,75
3	0.06	3	3aefC	EPH	Rep, Mult	32,34,68
4	0.04	2	1ab8B	FOK	Rep, Mult	56,59,65,87,88
5	0.04	2	5egiB	DMU	Rep, Mult	15,76
6	0.04	2	2bw7A	APC	Rep, Mult	40,53,95,96,98,99
7	0.03	1	3cq3A	MG	Rep, Mult	96,99
8	0.02	1	4o6mB	MPG	Rep, Mult	57,91
9	0.02	1	1w5cB	CLA	Rep, Mult	62,68
10	0.02	1	5apwB	CA	Rep, Mult	66,69
11	0.02	1	2bw7A	ECS	Rep, Mult	69,72,73,75,76
12	0.02	1	3m8zA	HSX	Rep, Mult	42,53,85,87,89
13	0.02	1	3jvkA	III	Rep, Mult	11,79,80,82
14	0.02	1	1wc0B	APC	Rep, Mult	54,55,56,57,89
15	0.02	1	3byrA	ZN	Rep, Mult	38,54,90

	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	0.066	1fimA	0.515	3.76	0.088	0.774	5.3.2.1	52,88
2	0.060	1f1hA	0.508	4.19	0.038	0.861	6.3.1.2	NA
3	0.060	1wc4A	0.524	3.90	0.121	0.826	4.6.1.1	NA
4	0.060	2vpiA	0.308	5.43	0.024	0.635	6.3.5.2	NA
5	0.060	2vdcA	0.513	4.38	0.048	0.896	1.4.1.13	NA
6	0.060	2vxoB	0.504	3.88	0.051	0.817	6.3.5.2	NA
7	0.060	1ahuA	0.499	4.07	0.042	0.800	1.1.3.38,1.1.3.13	NA
8	0.060	2gq3A	0.524	4.15	0.071	0.870	2.3.3.9	NA
9	0.060	1i19A	0.508	4.11	0.078	0.852	1.1.3.6	NA
10	0.060	1f1hL	0.508	4.19	0.038	0.861	6.3.1.2	64,86
11	0.060	3dysB	0.498	4.17	0.073	0.809	3.1.4.35	33
12	0.060	2wz1A	0.505	4.11	0.061	0.844	4.6.1.2	73
13	0.060	1z1lA	0.464	4.14	0.055	0.748	3.1.4.17	30,69
14	0.060	3cuzA	0.505	4.49	0.054	0.861	2.3.3.9	24,26
15	0.060	1lgrA	0.512	4.07	0.041	0.826	6.3.1.2	NA
16	0.060	1ea0A	0.513	4.38	0.048	0.896	1.4.1.13	77
17	0.060	2w01A	0.516	4.06	0.091	0.835	4.6.1.2	NA
18	0.060	1hwxA	0.516	3.51	0.093	0.791	1.4.1.3	NA
19	0.060	1bvuA	0.492	4.00	0.051	0.835	1.4.1.3	84
20	0.060	1euzF	0.504	4.13	0.061	0.852	1.4.1.3	66

(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	0.38	0.562	2.81	0.30	0.72	3lnoB	GO:0008168 GO:0016740 GO:0032259
1	0.07	0.497	2.87	0.07	0.65	2zztA	GO:0005385 GO:0005886 GO:0006810 GO:0006812 GO:0008324 GO:0010043 GO:0016020 GO:0016021 GO:0055085 GO:0061088 GO:0071577 GO:0098655
2	0.07	0.541	4.09	0.04	0.88	4d5lH	GO:0001843 GO:0003735 GO:0005622 GO:0005634 GO:0005730 GO:0005737 GO:0005840 GO:0005925 GO:0006364 GO:0006412 GO:0016020 GO:0022627 GO:0030154 GO:0030529 GO:0042274 GO:0044822 GO:0070062
3	0.07	0.538	3.86	0.06	0.87	4oyzA	GO:0000166 GO:0000287 GO:0003351 GO:0004016 GO:0005524 GO:0005634 GO:0005737 GO:0005739 GO:0005829 GO:0005856 GO:0005886 GO:0005929 GO:0006171 GO:0007283 GO:0009190 GO:0015630 GO:0016020 GO:0016829 GO:0016849 GO:0030145 GO:0030424 GO:0030425 GO:0030426 GO:0031514 GO:0035556 GO:0042995 GO:0043025 GO:0043065 GO:0045177 GO:0045178 GO:0046872 GO:0048471 GO:0051117 GO:0071241 GO:0071890
4	0.07	0.547	3.96	0.06	0.84	4v6wAH	GO:0003735 GO:0005622 GO:0005634 GO:0005840 GO:0006364 GO:0006412 GO:0022627 GO:0030529 GO:0030686 GO:0032040 GO:0042274
5	0.07	0.481	3.01	0.05	0.64	4btsA3	GO:0003735 GO:0005622 GO:0005840 GO:0006412
6	0.07	0.468	3.41	0.17	0.68	2jnvA	GO:0005506 GO:0009507 GO:0009536 GO:0009570 GO:0016226 GO:0051536
7	0.07	0.542	4.01	0.06	0.86	3j7aJ	GO:0003735 GO:0005622 GO:0005840 GO:0006364 GO:0006412 GO:0022627 GO:0030686 GO:0032040 GO:0042274
8	0.07	0.548	3.82	0.10	0.85	5dc3s7	GO:0002181 GO:0003735 GO:0005622 GO:0005634 GO:0005654 GO:0005730 GO:0005737 GO:0005840 GO:0006364 GO:0006412 GO:0022627 GO:0030529 GO:0031167 GO:0032040 GO:0042254 GO:0042274
9	0.07	0.485	3.40	0.11	0.69	3byrA	GO:0005886 GO:0006810 GO:0006812 GO:0008324 GO:0016020 GO:0016021 GO:0046872 GO:0055085 GO:0098655
10	0.07	0.524	3.90	0.12	0.83	1wc4A	GO:0000155 GO:0000160 GO:0004016 GO:0005622 GO:0006171 GO:0007165 GO:0009190 GO:0016310 GO:0016772 GO:0016829 GO:0016849 GO:0018298 GO:0023014 GO:0035556 GO:0046872
11	0.07	0.501	4.33	0.05	0.86	4p2fA	GO:0000166 GO:0000287 GO:0004016 GO:0005524 GO:0005622 GO:0005886 GO:0006171 GO:0007165 GO:0009190 GO:0016020 GO:0016021 GO:0016829 GO:0016849 GO:0030145 GO:0035556 GO:0046872
12	0.07	0.556	3.57	0.08	0.83	3m8zA	GO:0000287 GO:0003824 GO:0005737 GO:0005829 GO:0006015 GO:0008152 GO:0008973 GO:0009117 GO:0009166 GO:0009264 GO:0016853 GO:0030145 GO:0043094 GO:0046872
13	0.07	0.537	3.92	0.07	0.86	4v7eBH	GO:0003735 GO:0005622 GO:0005840 GO:0006412
14	0.07	0.516	4.06	0.09	0.83	2w01A	GO:0004016 GO:0005622 GO:0005886 GO:0006171 GO:0007165 GO:0009190 GO:0016020 GO:0016021 GO:0016849 GO:0035556
15	0.07	0.525	3.77	0.09	0.81	3m7vA	GO:0000287 GO:0003824 GO:0005737 GO:0006015 GO:0008152 GO:0008973 GO:0009117 GO:0009166 GO:0009264 GO:0016853 GO:0030145 GO:0043094 GO:0046872
16	0.07	0.536	3.88	0.07	0.85	4v8mA4	GO:0003735 GO:0005622 GO:0005840 GO:0006364 GO:0006412 GO:0022627 GO:0030686 GO:0032040 GO:0042274
17	0.07	0.493	3.50	0.08	0.75	3r5gB	GO:0004016 GO:0005622 GO:0005886 GO:0006171 GO:0007165 GO:0009190 GO:0009405 GO:0016020 GO:0016021 GO:0016849 GO:0035556
18	0.07	0.506	4.05	0.05	0.84	1azsA	GO:0000166 GO:0004016 GO:0005524 GO:0005622 GO:0005886 GO:0005929 GO:0006171 GO:0007189 GO:0007193 GO:0007204 GO:0009190 GO:0016020 GO:0016021 GO:0016829 GO:0016849 GO:0019933 GO:0035556 GO:0042995 GO:0046872 GO:0061178 GO:0072372 GO:1904322
19	0.07	0.466	3.72	0.06	0.73	2wtmA
20	0.06	0.416	4.64	0.02	0.73	2ifyA	GO:0003824 GO:0004619 GO:0005737 GO:0006007 GO:0006096 GO:0008152 GO:0016853 GO:0030145 GO:0030435 GO:0043937 GO:0046537 GO:0046872
21	0.06	0.418	4.37	0.04	0.70	1o98A	GO:0003824 GO:0004619 GO:0005737 GO:0006007 GO:0006096 GO:0008152 GO:0016853 GO:0030145 GO:0030435 GO:0043937 GO:0046537 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0008168
GO-Score	0.38
Biological Processes	GO:0032259
GO-Score	0.38
Cellular Component	GO:0043231
GO-Score	0.37

(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 Rv1466

[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]