I-TASSER results

Input Sequence in FASTA format

>protein (118 residues)
MVRETRVRVARVYEDIDPDDGQRVLVDRIWPHGIRKDDQRVGIWCKDVAPSKELREWYHH
QPERFDEFASRYQEELHDSAALAELRKLTGRSVVTPVTATRHVARSHAAVLAQLLNGR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MVRETRVRVARVYEDIDPDDGQRVLVDRIWPHGIRKDDQRVGIWCKDVAPSKELREWYHHQPERFDEFASRYQEELHDSAALAELRKLTGRSVVTPVTATRHVARSHAAVLAQLLNGR
Prediction	CCCCCEEEEEEEHCCCCCCCCEEEEEEHCCCCCCCHHHCCCHHHCCCCCCCHHHHHHHHCCCCCHHHHHHHHHHHHHCCHHHHHHHHHHHCCCEEEEEHCCCCCCHHHHHHHHHHHHC
Conf.Score	9998668999985788889986999986788998866655445445689999999999669876799999999999758899999999867987999866898755899999999969
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MVRETRVRVARVYEDIDPDDGQRVLVDRIWPHGIRKDDQRVGIWCKDVAPSKELREWYHHQPERFDEFASRYQEELHDSAALAELRKLTGRSVVTPVTATRHVARSHAAVLAQLLNGR
Prediction	7564350302202354676511200023234341436414223214711236402620454565264016203611774721540361076440000000434721203003511778
	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

CCCCCEEEEEEEHCCCCCCCCEEEEEEHCCCCCCCHHHCCCHHHCCCCCCCHHHHHHHHCCCCCHHHHHHHHHHHHHCCHHHHHHHHHHHCCCEEEEEHCCCCCCHHHHHHHHHHHHC
MVRETRVRVARVYEDIDPDDGQRVLVDRIWPHGIRKDDQRVGIWCKDVAPSKELREWYHHQPERFDEFASRYQEELHDSAALAELRKLTGRSVVTPVTATRHVARSHAAVLAQLLNGR

4r7sA3

0.12

0.08

0.66

1.00

dPPAS

------------------------------PRDWILYEGRADLYFGKNARAADIEKVFTESEPTANLYVLRGKIKLAQYEKERAALDFKK--------AESGYNKEVIKELLKLTN--

2p6jA

0.14

0.06

0.42

1.37

dPPAS2

--------------------------------------------MKQWSENEKLKEFVKRHQRITQEELHQYAQRLGLNEAIRQFFEEFEQRK-------------------------

1lvaA1

0.21

0.10

0.49

1.31

dPPAS2

-----------------------------------------------GSPEKILAQIIQEHREDWQEAATRASL---SLEETRKLLQSAAAGQVTLLRVENDTERYQA----------

3s8vA1

0.10

0.03

0.25

1.28

dPPAS2

WSRR---SIERAN--KTSGQNRTIIQGHLYVMDI------------------------------------------------------------------------------------

3zf7f2

0.21

0.07

0.33

1.27

dPPAS2

----------------------------------------------RFQTKKEKSQWYGPLKKDRIRREERLRKERAARAAERKA---------------------------------

4melA2

0.23

0.06

0.25

1.26

dPPAS2

RLYDTHITV----LDAALETGQLIIMETRWPSAQ------------------------------------------------------------------------------------

5i5nA

0.14

1.00

0.71

MUSTER

CCAEARAAIIQMENNPDETVCNRIWIHRDLQSSDLTTTVQVMMVYRFISPEFAILSGVNTGMYNPRELKRSYVQSLSSGTSCEFLRSLDKLAKNLLAVVCSDVKMSNKRQVIDFISGE

2p6jA

0.14

0.06

0.42

0.81

dPPAS

--------------------------------------------MKQWSENEKLKEFVKRHQRITQEELHQYAQRLGLNEAIRQFFEEFEQRK-------------------------

3wvqA3

0.18

0.14

0.75

0.73

wdPPAS

--ATGSTHIKRVVGPGFGTD--RILLERVWPEG----------WE---APSAGALTRLRDSGHLYD----------ETRRGAVILAAYNTHRKGVLCYVAED--LEAALHREESVSRL

1eqrA2

0.14

0.13

0.92

0.77

wMUSTER

LLKSVEFA---VFAGPANDPKGRVAALRV-PGGLTRKQIEYGNFVKGLAY---IK--VNERAKGLEGINSPVAKFL-NAEIIEDILDRTQDGDMIFFGADNKKIADAMGALRLKVGKD

(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=-2.65

Estimated TM-score = 0.41±0.14

Estimated RMSD = 10.1±4.6Å

Download Model 2

C-score=-3.83

Download Model 3

C-score=-4.14

Download Model 4

C-score=-4.61

Download Model 5

C-score=-4.58

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	1peuA	0.518	4.35	0.028	0.881
2	3m1rA	0.518	4.69	0.103	0.881
3	4bz5A	0.517	4.17	0.046	0.839
4	7r1rA	0.514	4.32	0.028	0.873
5	5ikkA1	0.514	4.57	0.092	0.890
6	5im3A	0.512	4.27	0.009	0.856
7	5eduB2	0.508	4.63	0.064	0.907
8	2fozA	0.507	3.91	0.034	0.814
9	3gmzA	0.505	4.53	0.036	0.864
10	3n3uA	0.504	4.34	0.039	0.814

(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	5	3wmn2	BCL	Rep, Mult	110,114
2	0.07	4	1r1rA	III	Rep, Mult	45,46,48,54,98
3	0.05	3	4glbB	XXH	Rep, Mult	34,35,44,103
4	0.05	3	2c0kA	OXY	Rep, Mult	107,111
5	0.05	3	1g42A	CA	Rep, Mult	31,34
6	0.03	2	6r1rA	III	Rep, Mult	86,87,88,89,90
7	0.03	2	7r1rA	III	Rep, Mult	72,73,75,76,81
8	0.03	2	1vf5S	III	Rep, Mult	114,115
9	0.02	1	2onkE	MG	Rep, Mult	56,62,66
10	0.02	1	3v09A	UNK	Rep, Mult	37,57
11	0.02	1	1peoA	DCP	Rep, Mult	50,51,55,65,66
12	0.02	1	1cgpA	CMP	Rep, Mult	76,79
13	0.02	1	2nq8C	ZID	Rep, Mult	65,69
14	0.02	1	3mjlB	2AI	Rep, Mult	102,107

	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	2b7oA	0.476	4.49	0.036	0.822	2.5.1.54	NA
2	0.060	2qjgA	0.479	4.86	0.069	0.864	4.1.2.-	NA
3	0.060	2gewA	0.480	5.05	0.080	0.890	1.1.3.6	NA
4	0.060	1xasA	0.445	4.64	0.035	0.763	3.2.1.8	NA
5	0.060	1e6yA	0.497	4.03	0.064	0.822	2.8.4.1	75
6	0.060	3hfwA	0.496	3.98	0.034	0.822	3.2.2.19	77
7	0.060	1hqfA	0.505	4.66	0.055	0.881	3.5.3.1	NA
8	0.060	3hwkE	0.479	4.28	0.045	0.805	2.3.3.1	NA
9	0.060	1wogA	0.519	4.47	0.088	0.873	3.5.3.11	17
10	0.060	2cvtA	0.496	4.51	0.019	0.856	1.17.4.1	NA
11	0.060	3gmzA	0.505	4.53	0.036	0.864	3.5.3.1	47,89
12	0.060	1peuA	0.518	4.35	0.028	0.881	1.17.4.1	45
13	0.060	3f0zA	0.486	4.58	0.074	0.898	4.2.99.18	NA
14	0.060	3m1rA	0.518	4.69	0.103	0.881	3.5.3.8	73
15	0.060	1e6vA	0.482	4.30	0.105	0.856	2.8.4.1	NA
16	0.060	5r1rA	0.485	4.11	0.071	0.831	1.17.4.1	104
17	0.060	1xjjA	0.502	4.36	0.057	0.881	1.17.4.1	100
18	0.060	2wghB	0.495	4.44	0.027	0.856	1.17.4.1	45
19	0.060	1v0nA	0.464	4.26	0.065	0.797	3.2.1.8	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	0.538	4.52	0.06	0.87	3pzlB	GO:0016787 GO:0016813 GO:0046872
1	0.07	0.507	4.36	0.02	0.86	2wghA	GO:0000166 GO:0000278 GO:0003824 GO:0004748 GO:0005524 GO:0005635 GO:0005654 GO:0005737 GO:0005829 GO:0005971 GO:0006206 GO:0006260 GO:0008152 GO:0008584 GO:0009263 GO:0010212 GO:0015949 GO:0016491 GO:0017076 GO:0021846 GO:0042995 GO:0043025 GO:0051259 GO:0051290 GO:0055114 GO:0060041 GO:0070062
2	0.07	0.481	4.65	0.05	0.88	2a0mA	GO:0046872
3	0.07	0.505	4.53	0.04	0.86	3gmzA	GO:0000050 GO:0001889 GO:0001938 GO:0004053 GO:0005615 GO:0005634 GO:0005737 GO:0005741 GO:0005829 GO:0006525 GO:0006527 GO:0007565 GO:0007568 GO:0009611 GO:0009635 GO:0010042 GO:0010043 GO:0010269 GO:0010963 GO:0014075 GO:0016787 GO:0016813 GO:0019547 GO:0030145 GO:0030324 GO:0032496 GO:0032964 GO:0033189 GO:0033197 GO:0042493 GO:0043005 GO:0043025 GO:0043200 GO:0043434 GO:0046686 GO:0046872 GO:0048545 GO:0048678 GO:0051597 GO:0060056 GO:0060135 GO:0070062 GO:0070207 GO:0070301 GO:0071222 GO:0071353 GO:0071377 GO:0071549 GO:0071560
4	0.07	0.506	4.78	0.13	0.89	4dz4B	GO:0008783 GO:0016787 GO:0016813 GO:0046872
5	0.07	0.500	4.54	0.06	0.85	3m1rD	GO:0006547 GO:0006548 GO:0016787 GO:0016813 GO:0019556 GO:0019557 GO:0030145 GO:0046872 GO:0050415
6	0.07	0.505	4.66	0.06	0.88	1hqfA	GO:0000050 GO:0001889 GO:0001938 GO:0004053 GO:0005615 GO:0005634 GO:0005737 GO:0005741 GO:0006525 GO:0007565 GO:0007568 GO:0009611 GO:0009635 GO:0010042 GO:0010043 GO:0010269 GO:0010963 GO:0014075 GO:0016787 GO:0016813 GO:0019547 GO:0030145 GO:0030324 GO:0032496 GO:0032964 GO:0033189 GO:0033197 GO:0042493 GO:0043005 GO:0043025 GO:0043200 GO:0043434 GO:0046686 GO:0046872 GO:0048545 GO:0048678 GO:0051597 GO:0060056 GO:0060135 GO:0070062 GO:0070207 GO:0070301 GO:0071222 GO:0071353 GO:0071377 GO:0071549 GO:0071560
7	0.07	0.481	4.88	0.13	0.88	1cevA	GO:0000050 GO:0004053 GO:0006525 GO:0016787 GO:0016813 GO:0046872
8	0.07	0.485	4.42	0.03	0.86	1zyzA	GO:0000166 GO:0003824 GO:0004748 GO:0005524 GO:0005737 GO:0005971 GO:0006260 GO:0008152 GO:0009263 GO:0016491 GO:0055114
9	0.07	0.486	4.80	0.13	0.88	2ef4A	GO:0004053 GO:0006525 GO:0016787 GO:0046872
10	0.07	0.496	4.51	0.02	0.86	2cvtA	GO:0000166 GO:0003824 GO:0004748 GO:0005524 GO:0005737 GO:0005971 GO:0006260 GO:0008152 GO:0009263 GO:0016491 GO:0055114
11	0.07	0.494	4.64	0.09	0.86	1gq6B	GO:0016787 GO:0016813 GO:0033050 GO:0033972 GO:0046872
12	0.07	0.497	4.88	0.05	0.89	4q3vC	GO:0000050 GO:0004053 GO:0006525 GO:0016787 GO:0016813 GO:0046872
13	0.07	0.485	4.77	0.06	0.87	3lhlA	GO:0008783 GO:0016787 GO:0016813 GO:0046872
14	0.07	0.504	4.62	0.06	0.87	4hzeA	GO:0000050 GO:0001657 GO:0004053 GO:0005739 GO:0005759 GO:0006525 GO:0006809 GO:0006941 GO:0016787 GO:0016813 GO:0046872
15	0.07	0.500	4.44	0.06	0.86	5hj9A	GO:0004053 GO:0006525 GO:0016787 GO:0016813 GO:0046872
16	0.07	0.512	4.27	0.01	0.86	5im3A	GO:0000166 GO:0004748 GO:0005524 GO:0005971 GO:0006260 GO:0009263 GO:0016491 GO:0055114
17	0.07	0.519	4.47	0.09	0.87	1wogA	GO:0016787 GO:0016813 GO:0046872
18	0.07	0.497	4.51	0.06	0.86	3mmrA	GO:0004053 GO:0016787 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0043169	GO:0016810
GO-Score	0.48	0.37
Biological Processes	GO:0009263	GO:0030324	GO:0010043	GO:0010042	GO:0021846	GO:0009635	GO:0071560	GO:0071377	GO:0001938	GO:0015949	GO:0033197	GO:0048678	GO:0001889	GO:0010269	GO:0032964	GO:0051290	GO:0070207	GO:0043200	GO:0000050	GO:0070301	GO:0014075	GO:0006260	GO:0055114	GO:0051597	GO:0010212	GO:0042493	GO:0071353	GO:0071549	GO:0008584	GO:0071222	GO:0007568	GO:0033189	GO:0060135	GO:0060056	GO:0019547	GO:0060041	GO:0010963	GO:0046686	GO:0000278	GO:0006206
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	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	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07
Cellular Component	GO:0043025	GO:0070062	GO:0005971	GO:0005635	GO:0043005	GO:0005615	GO:0005654	GO:0005741
GO-Score	0.13	0.13	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 Rv3073c

[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]