I-TASSER results

Input Sequence in FASTA format

>protein (126 residues)
MDPADVINPTSTRDAALARVLAYRQRVRARPLLIRATLAVVGGGLFVVSLPMIVLLPELG
IPALLVAFRLLAVEAQWAVRAYAWTDWRFTQLREWFHRQVLVTRAAILVGLFLAAVALVW
LLVYEF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MDPADVINPTSTRDAALARVLAYRQRVRARPLLIRATLAVVGGGLFVVSLPMIVLLPELGIPALLVAFRLLAVEAQWAVRAYAWTDWRFTQLREWFHRQVLVTRAAILVGLFLAAVALVWLLVYEF
Prediction	CCHHHCCCCCCHHHHHHHHHHHHHHHHHHCCEHHHHHHHHHHHHHHHHHHHEEEHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
Conf.Score	984556676555688899999999987657634567888899898888753466589998789999999999879999999999888999999999987999999999999999999999997559
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MDPADVINPTSTRDAALARVLAYRQRVRARPLLIRATLAVVGGGLFVVSLPMIVLLPELGIPALLVAFRLLAVEAQWAVRAYAWTDWRFTQLREWFHRQVLVTRAAILVGLFLAAVALVWLLVYEF
Prediction	855764544643443113303312642444311030212331213233413211224534122023112212243422330221342313303520444322120113312332331001120355
	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

CCHHHCCCCCCHHHHHHHHHHHHHHHHHHCCEHHHHHHHHHHHHHHHHHHHEEEHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
MDPADVINPTSTRDAALARVLAYRQRVRARPLLIRATLAVVGGGLFVVSLPMIVLLPELGIPALLVAFRLLAVEAQWAVRAYAWTDWRFTQLREWFHRQVLVTRAAILVGLFLAAVALVWLLVYEF

3jbrE

0.12

0.99

0.91

MUSTER

MSPTEAPKVRVTLFCILVGIVLAMTAVVSDHFTTQKEYSISAAAISVFSLGFLIMALMAFRKKRDYLLRPASMFYVFAGLCLFVSLEVMRQSVKRMIYYSWSFACACAAFVLLFLGGISLLLFS-L

5appA

0.06

1.00

0.71

dPPAS

KQIEDKIEEILSKIYHIENEIARIKKLIQNVDVRSTENAARSRANEQKIAENKKAIENKADKADVEKNRADIAANSRAIATFRSSSQNIAALTTKMKQIEDKIEEILSKIYHIENEIARIKKLIKL

5cwpA1

0.12

0.10

0.88

0.66

wdPPAS

MSSDEEEARELIERAKEAAERAQEAAERTGDPRVRELARELKRLAQEAAEEVK----DPSSSDVNEALKLIVEAIEAAVRALEAAERTGDPEVRELARELVRLAVEAAEEVQRNP-----------

5an8A

0.11

0.10

0.98

0.83

wMUSTER

FHSRSPHRHRMVVLEPLNKLLQAKWDRLIPRFCFNFLCYLVYMLIFTAVAYHQPALAGNSMLLLGHILILLGGVYLLLGQLWYFWRRRLFI---WISFMDSYFEILFLLQALLTVLSQVLCFLAIE

5ezmA3

0.15

0.10

0.65

0.79

wPPAS

------------------SPRSWGKQLIG--MAIVAACGLLASPVVAT-------IPNS-AVWVAVAFVVMLLGIAVARLLLRRG----------------VLPSVAVYAMGMYLGFTVALLGHEV

5cwiA1

0.15

0.14

0.93

0.80

dPPAS2

--DIEKLCKKAESEAREARSKAEELRQRHPDSQAARDAQKLASQAEEAVKLAC-------ELAQEHPNADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEH

5ezmA3

0.10

0.07

0.73

0.80

PPAS

------------------SPRSWGKQLIG--MAIVAACGLLASPVVATLNANHIP-------------NSFYRAYAVWVAVAFVVMLLGIAVARLLLRRG-VLPSVAVYAMGMYLGFTVALLGHET

3h9pA2

0.10

0.09

0.85

0.71

Env-PPAS

---------APEENLIARELVDFKISIEGAKFLLSFGNS--GKAVVELYYHLLSKFPD--PLVIAKGREYAEKITEWAEKART--EEERKELDEKLLKDGAN----PGTIADLTASSIFLALAEGW

5cwiA1

0.16

0.15

0.92

0.83

MUSTER

-DIEKLKKAESEAREARSKAEELRQRHPDSQAARDAQKLASQAEEAVKLACELAQEHPNA---------DIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEH

5cwiA1

0.15

0.14

0.93

0.66

dPPAS

--DIEKLCKKAESEAREARSKAEELRQRHPDSQAARDAQKLASQAEEAVKLAC-------ELAQEHPNADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEH

(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=-2.58

Estimated TM-score = 0.42±0.14

Estimated RMSD = 10.1±4.6Å

Download Model 2

C-score=-3.24

Download Model 3

C-score=-4.29

Download Model 4

C-score=-3.97

Download Model 5

C-score=-3.53

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	5cwiA	0.744	2.41	0.121	0.921
2	1r0dA	0.711	2.86	0.057	0.944
3	3ay5A	0.709	2.94	0.084	0.944
4	5cwoA2	0.703	2.13	0.102	0.857
5	2jswA	0.698	3.11	0.120	0.960
6	3ripA2	0.693	3.09	0.080	0.976
7	5cwpA1	0.691	2.48	0.120	0.857
8	1m56A1	0.680	3.14	0.032	0.968
9	1ocrN	0.680	3.10	0.041	0.952
10	2yn7A	0.680	3.46	0.056	0.984

(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	0.17	8	4amjA	2CV	Rep, Mult	48,71,75,78
2	0.04	2	1m57A	PEH	Rep, Mult	71,72,73,74,77,112,113
3	0.02	1	3rbmD	B73	Rep, Mult	66,70
4	0.02	1	1m56A	CA	Rep, Mult	53,56,57,60
5	0.02	1	3q8mA	NUC	Rep, Mult	23,80
6	0.02	1	1m57G	PEH	Rep, Mult	71,73,74,81,108,112,113
7	0.02	1	3omiC	TRD	Rep, Mult	112,115,119
8	0.02	1	2jk5C	L2C	Rep, Mult	79,98
9	0.02	1	2gsmA	DMU	Rep, Mult	46,49,53
10	0.02	1	5l8gV	CA	Rep, Mult	23,38,41
11	0.02	1	2wsc2	CLA	Rep, Mult	43,50
12	0.02	1	2wieB	CVM	Rep, Mult	118,119
13	0.02	1	2zcpA	MG	Rep, Mult	2,5
14	0.02	1	3b4pA	AZI	Rep, Mult	35,95
15	0.02	1	3htwA	MG	Rep, Mult	80,85
16	0.02	1	3prqX	CLA	Rep, Mult	64,71
17	0.02	1	1sezA	TON	Rep, Mult	45,56,108,112

	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	0.142	2h8aA	0.611	2.95	0.108	0.809	2.5.1.18	50,82,103,114
2	0.060	1i5nD	0.554	3.10	0.040	0.786	2.7.13.3	15,45
3	0.060	2ix6E	0.569	2.93	0.065	0.738	1.3.3.6	NA
4	0.060	1rx0A	0.568	3.96	0.081	0.865	1.3.99.-	74
5	0.060	3fedA	0.657	3.25	0.119	0.936	3.4.17.21	NA
6	0.060	1ygeA	0.502	4.33	0.083	0.825	1.13.11.12	NA
7	0.060	1pn0C	0.576	3.97	0.097	0.889	1.14.13.7	NA
8	0.060	1b8fA	0.580	3.35	0.053	0.818	4.3.1.3	NA
9	0.060	2iukA	0.533	4.88	0.081	0.936	1.13.11.12	NA
10	0.060	2iukB	0.539	4.87	0.075	0.929	1.13.11.12	NA
11	0.060	1no3A	0.552	4.40	0.049	0.921	1.13.11.12	NA
12	0.060	3dwwA	0.580	3.47	0.047	0.833	5.3.99.3	116
13	0.060	2pnoL	0.580	3.44	0.127	0.873	4.4.1.20	70,121
14	0.060	2ix6A	0.569	2.93	0.065	0.738	1.3.3.6	NA
15	0.060	1jqiA	0.550	3.26	0.066	0.754	1.3.99.2	NA
16	0.060	1xmeA	0.654	3.11	0.076	0.936	1.9.3.1	NA
17	0.060	3ii9C	0.552	4.17	0.051	0.881	1.3.99.7	NA
18	0.060	1occA	0.679	3.11	0.041	0.952	1.9.3.1	NA
19	0.060	2bl2A	0.633	3.61	0.073	0.968	3.6.3.14	NA
20	0.060	1fbvA	0.649	3.40	0.066	0.952	6.3.2.19	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	0.34	0.679	3.11	0.04	0.95	1occA	GO:0004129 GO:0005506 GO:0005739 GO:0005743 GO:0006119 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0045277 GO:0046872 GO:0055114 GO:0070469 GO:1902600
1	0.25	0.724	2.81	0.06	0.96	1r0dA	GO:0003779 GO:0005543 GO:0005737 GO:0005856 GO:0005905 GO:0006897 GO:0006898 GO:0006915 GO:0012505 GO:0016020 GO:0030136 GO:0030276 GO:0030665 GO:0031410 GO:0035091 GO:0043231 GO:0048471 GO:0072583
2	0.24	0.680	3.14	0.03	0.97	1m56A	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
3	0.14	0.552	3.26	0.09	0.79	3ripA	GO:0000226 GO:0000922 GO:0000923 GO:0000930 GO:0005200 GO:0005737 GO:0005813 GO:0005815 GO:0005816 GO:0005829 GO:0005856 GO:0005874 GO:0006461 GO:0007020 GO:0007126 GO:0008274 GO:0015630 GO:0016020 GO:0031122 GO:0043015 GO:0044732 GO:0051011 GO:0051298 GO:0051415 GO:0055037 GO:0090307
4	0.11	0.667	3.86	0.05	1.00	5flzB	GO:0000226 GO:0000922 GO:0000923 GO:0000928 GO:0005200 GO:0005634 GO:0005737 GO:0005813 GO:0005815 GO:0005816 GO:0005822 GO:0005824 GO:0005856 GO:0005874 GO:0007020 GO:0007126 GO:0030472 GO:0031122 GO:0043015 GO:0051011 GO:0051298 GO:0051415 GO:0090307
5	0.08	0.709	2.94	0.08	0.94	3ay5A	GO:0005634 GO:0005654 GO:0005737 GO:0007049 GO:0051726
6	0.07	0.698	3.11	0.12	0.96	2jswA	GO:0001726 GO:0003779 GO:0005178 GO:0005200 GO:0005737 GO:0005815 GO:0005856 GO:0005886 GO:0005925 GO:0007016 GO:0007044 GO:0007155 GO:0009986 GO:0016020 GO:0017166 GO:0030054 GO:0030274 GO:0030866 GO:0032403 GO:0032587 GO:0042995 GO:0051015 GO:0070062 GO:0070527
7	0.07	0.678	3.21	0.05	0.96	1qleA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
8	0.07	0.659	3.11	0.10	0.92	1fftA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006811 GO:0009055 GO:0009060 GO:0009319 GO:0009486 GO:0015078 GO:0015453 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016682 GO:0019646 GO:0020037 GO:0046872 GO:0048039 GO:0055114 GO:0070469
9	0.07	0.655	3.22	0.08	0.95	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
10	0.07	0.497	3.72	0.06	0.73	5ic0A	GO:0001726 GO:0003779 GO:0005178 GO:0005200 GO:0005737 GO:0005815 GO:0005856 GO:0005886 GO:0005925 GO:0007016 GO:0007044 GO:0007155 GO:0009986 GO:0016020 GO:0017166 GO:0030054 GO:0030274 GO:0030866 GO:0032403 GO:0032587 GO:0042995 GO:0051015 GO:0070062 GO:0070527
11	0.06	0.504	2.70	0.02	0.64	4iwbA	GO:0044780
12	0.06	0.319	4.64	0.04	0.56	5er3A	GO:0005886 GO:0015145 GO:0015749 GO:0016021
13	0.06	0.319	2.36	0.02	0.40	5ekqD	GO:0009279 GO:0016020 GO:0043165 GO:0051205 GO:1990063
14	0.06	0.342	4.33	0.06	0.52	2v57B	GO:0003677 GO:0006351 GO:0006355
15	0.06	0.336	2.17	0.09	0.40	2w2uA	GO:0005524
16	0.06	0.329	3.50	0.06	0.45	2wgbB	GO:0003677 GO:0006351 GO:0006355
17	0.06	0.259	3.17	0.02	0.34	2o5aA	GO:0005737 GO:0006417 GO:0017148 GO:0042256 GO:0090071
18	0.06	0.352	4.42	0.02	0.59	3v7pA	GO:0009234 GO:0016787 GO:0016810 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0005506	GO:0004129	GO:0020037	GO:0008289	GO:0005198	GO:0008017
GO-Score	0.50	0.50	0.50	0.50	0.46	0.46
Biological Processes	GO:0009060	GO:0006119	GO:1902600	GO:0006897	GO:0012501	GO:1902850	GO:0007098	GO:1903046	GO:0051418	GO:0051225
GO-Score	0.50	0.50	0.50	0.50	0.50	0.46	0.46	0.46	0.46	0.46
Cellular Component	GO:0016021	GO:0030136	GO:0030662	GO:0098589	GO:0071944	GO:0005815	GO:0000922	GO:0099513	GO:0032155	GO:0005743	GO:0045277
GO-Score	0.50	0.50	0.50	0.50	0.48	0.46	0.46	0.46	0.46	0.34	0.34

(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 Rv1924c

[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]