I-TASSER results

Input Sequence in FASTA format

>protein (122 residues)
MGAQGYLRRLTRRLTEDLEQRDVEELSDEVLNAGAQRAIDCQRGQEVTVVGTLRSVETNG
KGCSGGVRAELFDGSDTVTLVWLGQRRIPGIDTGRTLRVRGRLGKLENGTKAIYNPHYEI
QR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MGAQGYLRRLTRRLTEDLEQRDVEELSDEVLNAGAQRAIDCQRGQEVTVVGTLRSVETNGKGCSGGVRAELFDGSDTVTLVWLGQRRIPGIDTGRTLRVRGRLGKLENGTKAIYNPHYEIQR
Prediction	CCCHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHCCEEHHHCCCCEEEEEEEEEEEEEHCCCCCCCEEEEEEHCCCCEEEEEEHCCCCCCCCCCCEEEEEEEEEHCCCCCEEEEHCCCEEHCC
Conf.Score	98656899999998599888899999999887677564658999589999999999985899986899999869987999995887467756998999999998478986889787446779
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MGAQGYLRRLTRRLTEDLEQRDVEELSDEVLNAGAQRAIDCQRGQEVTVVGTLRSVETNGKGCSGGVRAELFDGSDTVTLVWLGQRRIPGIDTGRTLRVRGRLGKLENGTKAIYNPHYEIQR
Prediction	85554303400440365675344653555257411330371574440202030420324177432203020324633030202233413104233403031202537643410112423358
	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

CCCHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHCCEEHHHCCCCEEEEEEEEEEEEEHCCCCCCCEEEEEEHCCCCEEEEEEHCCCCCCCCCCCEEEEEEEEEHCCCCCEEEEHCCCEEHCC
MGAQGYLRRLTRRLTEDLEQRDVEELSDEVLNAGAQRAIDCQRGQEVTVVGTLRSVETNGKGCSGGVRAELFDGSDTVTLVWLGQRRIPGIDTGRTLRVRGRLGKLENGTKAIYNPHYEIQR

1gm5A

0.23

0.99

1.28

MUSTER

VDLSPNRKKKLKKLIETLRDLLEFFPRDYEDRRKIFKLNDLLPGEKVTTQGKIVSVETKKFQNMNILTAVLSDGLVHVPLKWFNQDYLQ-QLTGKEVFVTGTVKSAYTGQYEIHNAEVTPKE

2k5vA

0.10

0.07

0.73

1.30

dPPAS

---------------------------------MNYKISELMPNLSGTINAEVVAAYPKRKDGTKLKSLFLKDDTGSIRGTLWNELADFEVKKGDIAEVSGYVKQGYSGLEISVDNIGIIEK

2k5vA

0.10

0.07

0.72

1.78

wdPPAS

---------------------------------MNYKISELMPNLSGTINAEVVAAYPKRKDGTKLKSLFLKDDTGSIRGTLWNELADFEVKKGDIAEVSGYVKQGY-SGLEISVDNIGIIE

1gm5A1

0.23

0.99

1.57

wMUSTER

VDLSPNRKKKLKKLIETLRDLLEFFPRDYEDRRKIFKLNDLLPGEKVTTQGKIVSVETKKFQNMNILTAVLSDGLVHVPLKWFNQDYLQ-QLTGKEVFVTGTVKSNYTGQYEIHNAEVTPKE

2k5vA

0.10

0.07

0.72

1.37

wPPAS

---------------------------------MNYKISELMPNLSGTINAEVVAAYPKRKDGTKLKSLFLKDDTGSIRGTLWNELADFEVKKGDIAEVSGYVKQ-GYSGLEISVDNIGIIE

3dm3A

0.14

0.10

0.69

2.16

dPPAS2

---------------------------------DTYNIGELSPGMTATFEGEVISALPIRADGSILKSFIVRDETGSIRVTLWDNLTDIDVGRGDYVRVRGYIREGYYGVEILKKGE-----

2k5vA

0.10

0.07

0.73

1.11

PPAS

---------------------------------MNYKISELMPNLSGTINAEVVAAYPKRKDGTKLKSLFLKDDTGSIRGTLWNELADFEVKKGDIAEVSGYVKQGYSGLEISVDNIGIIEK

4ex5A1

0.17

0.16

0.93

0.97

Env-PPAS

--ENQIVAERRDKLRALRDQHHAADLQTAYA--DADKEALEAKSLEVAIAGRMMLKRVMGK----ASFATVQDGSGQIQFFVT-PADVGAWDLGDIVAARGVLFRTNKGELSVKCTQLRLLK

1gm5A1

0.23

0.99

1.26

MUSTER

VDLSPNRKKKLKKLIETLRDLLEFFPRDYEDRRKIFKLNDLLPGEKVTTQGKIVSVETKKFQNMNILTAVLSDGLVHVPLKWFNQDYLQ-QLTGKEVFVTGTVKSAYTGQYEIHNAEVTPKE

3dm3A

0.14

0.10

0.69

1.24

dPPAS

---------------------------------DTYNIGELSPGMTATFEGEVISALPIRADGSILKSFIVRDETGSIRVTLWDNLTDIDVGRGDYVRVRGYIREGYYGVEILKKGE-----

(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=-1.19

Estimated TM-score = 0.57±0.15

Estimated RMSD = 6.8±4.1Å

Download Model 2

C-score=-2.45

Download Model 3

C-score=-3.07

Download Model 4

C-score=-2.49

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	1gm5A	0.786	2.32	0.229	0.951
2	3u58A	0.689	3.61	0.077	0.943
3	4pofA	0.686	3.14	0.132	0.893
4	3ja87	0.684	2.83	0.083	0.869
5	3ja85	0.682	3.25	0.125	0.893
6	1ltlE	0.681	3.05	0.150	0.869
7	3ja82	0.679	3.09	0.107	0.885
8	3f9vA	0.677	3.26	0.118	0.902
9	4gopC	0.677	3.60	0.176	0.926
10	1miuA	0.674	3.40	0.104	0.893

(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	0.13	4	4gnxY	NUC	Rep, Mult	46,83,85,101,102,104,114,116,117
2	0.06	2	1l6oA	III	Rep, Mult	101,102
3	0.06	2	3au7A	AG2	Rep, Mult	81,82,86,89,100
4	0.06	2	1ltl2	III	Rep, Mult	51,52,53,54,77
5	0.03	1	3phxA	ZN	Rep, Mult	90,92
6	0.03	1	3e5sB	CA	Rep, Mult	76,87,92
7	0.03	1	3pyrV	MG	Rep, Mult	91,101
8	0.03	1	3cfxA	MG	Rep, Mult	16,22,28
9	0.03	1	1c0aA	AMP	Rep, Mult	49,70,71,78,113
10	0.03	1	1lylC	LYS	Rep, Mult	66,68,70,81,83

	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	1ntgD	0.437	3.77	0.110	0.647	6.1.1.1	79,103
2	0.060	3i7fA	0.495	3.36	0.037	0.721	6.1.1.12	NA
3	0.060	3e9hA	0.570	2.46	0.161	0.713	6.1.1.6	NA
4	0.060	2bcjA	0.432	4.72	0.033	0.746	2.7.11.15,2.7.1.126	93
5	0.060	1l0wB	0.612	1.92	0.172	0.713	6.1.1.12	NA
6	0.060	2hivA	0.469	4.54	0.083	0.820	6.5.1.1	NA
7	0.060	1cqxA	0.461	4.05	0.088	0.754	1.14.12.17	NA
8	0.060	2r93G	0.447	3.33	0.158	0.623	2.7.7.6	44,47,52,70,74,98
9	0.060	3iceC	0.443	3.35	0.103	0.639	3.6.1.-	19
10	0.060	2hixA	0.472	4.30	0.072	0.779	6.5.1.1	NA
11	0.060	3hkzQ	0.460	3.10	0.118	0.615	2.7.7.6	47,74,80,100
12	0.060	3e9iA	0.571	2.45	0.161	0.713	6.1.1.6	NA
13	0.060	3bjuA	0.605	2.13	0.103	0.721	6.1.1.6	NA
14	0.060	1b8aB	0.614	1.97	0.138	0.713	6.1.1.12	55,69
15	0.060	1gvhA	0.453	4.65	0.087	0.811	1.14.12.17	118
16	0.060	1x54A	0.612	2.08	0.126	0.713	6.1.1.22	NA
17	0.060	1l2aE	0.393	4.71	0.051	0.713	3.2.1.4	44,45
18	0.060	1b8aA	0.612	1.96	0.149	0.713	6.1.1.12	NA
19	0.060	3e0jA	0.533	2.68	0.144	0.680	2.7.7.7	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	0.28	0.642	1.65	0.15	0.73	3dm3A	GO:0003676 GO:0003677 GO:0006260 GO:0006281 GO:0006974 GO:0046872
1	0.21	0.621	1.83	0.09	0.72	2k5vA	GO:0003676
2	0.18	0.547	2.20	0.17	0.66	3eivB	GO:0003677 GO:0003697 GO:0006260
3	0.15	0.786	2.32	0.23	0.95	1gm5A	GO:0000166 GO:0003676 GO:0004003 GO:0004004 GO:0004386 GO:0005524 GO:0006281 GO:0006310 GO:0006974 GO:0010501 GO:0016787 GO:0032508
4	0.15	0.601	2.03	0.11	0.72	2mnaA	GO:0003676 GO:0003677
5	0.13	0.617	2.01	0.12	0.74	2k50A	GO:0003676 GO:0003677 GO:0006260 GO:0006281 GO:0006974 GO:0046872
6	0.09	0.576	1.98	0.11	0.69	4owwB	GO:0000724 GO:0000784 GO:0003676 GO:0003677 GO:0003697 GO:0005634 GO:0005654 GO:0005737 GO:0006281 GO:0006974 GO:0007093 GO:0010212 GO:0019899 GO:0042795 GO:0051972 GO:0061730 GO:0070200 GO:0070876 GO:0098505 GO:1904355
7	0.07	0.638	2.96	0.12	0.84	3rnuB	GO:0000122 GO:0000978 GO:0001047 GO:0001078 GO:0001819 GO:0002218 GO:0002376 GO:0003677 GO:0003690 GO:0005634 GO:0005654 GO:0005730 GO:0005737 GO:0005829 GO:0006351 GO:0006355 GO:0006914 GO:0006915 GO:0006954 GO:0008134 GO:0008283 GO:0010506 GO:0016020 GO:0016607 GO:0030097 GO:0030099 GO:0030224 GO:0032481 GO:0032731 GO:0040029 GO:0042149 GO:0042771 GO:0042802 GO:0043392 GO:0044822 GO:0045071 GO:0045087 GO:0045824 GO:0045892 GO:0045944 GO:0051607 GO:0071479 GO:0072332 GO:0097202 GO:2000117
8	0.06	0.331	5.19	0.05	0.62	3mb8A	GO:0003824 GO:0004731 GO:0009116 GO:0016740 GO:0016757
9	0.06	0.384	2.72	0.10	0.49	2mo0A	GO:0003676 GO:0003677 GO:0005737 GO:0006351 GO:0006355
10	0.06	0.400	4.86	0.03	0.72	4qiwB	GO:0003677 GO:0003899 GO:0006351 GO:0008270 GO:0016740 GO:0016779 GO:0032549 GO:0046872
11	0.06	0.311	4.95	0.09	0.59	2fwrA	GO:0000166 GO:0003677 GO:0005524 GO:0016787
12	0.06	0.280	5.40	0.03	0.54	4dezA	GO:0000287 GO:0003677 GO:0003684 GO:0003887 GO:0005737 GO:0006260 GO:0006261 GO:0006281 GO:0006974 GO:0016740 GO:0016779 GO:0046872 GO:0071897
13	0.06	0.369	5.05	0.10	0.72	4pxaA	GO:0000166 GO:0002376 GO:0003676 GO:0003677 GO:0003723 GO:0003924 GO:0004003 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005737 GO:0005739 GO:0005741 GO:0005852 GO:0005913 GO:0006351 GO:0006355 GO:0006417 GO:0006915 GO:0007059 GO:0008134 GO:0008143 GO:0008190 GO:0008625 GO:0009615 GO:0010494 GO:0010501 GO:0010628 GO:0016020 GO:0016032 GO:0016055 GO:0016607 GO:0016787 GO:0016887 GO:0017111 GO:0017148 GO:0022627 GO:0030307 GO:0030308 GO:0031333 GO:0031369 GO:0032508 GO:0032728 GO:0034063 GO:0035556 GO:0035613 GO:0042254 GO:0042256 GO:0043024 GO:0043065 GO:0043066 GO:0043154 GO:0043273 GO:0043280 GO:0044822 GO:0045070 GO:0045087 GO:0045727 GO:0045944 GO:0045948 GO:0048027 GO:0070062 GO:0071243 GO:0071470 GO:0071651 GO:0097193 GO:0098609 GO:0098641 GO:1900087 GO:1903608 GO:2001243
14	0.06	0.345	5.18	0.05	0.69	4nl4H	GO:0000166 GO:0003676 GO:0003677 GO:0004003 GO:0004386 GO:0005524 GO:0006260 GO:0006268 GO:0006269 GO:0008270 GO:0016787 GO:0032508 GO:0046872 GO:1990077
15	0.06	0.332	4.79	0.04	0.63	4nl8E	GO:0000166 GO:0003676 GO:0003677 GO:0004003 GO:0004386 GO:0005524 GO:0006260 GO:0006268 GO:0006269 GO:0008270 GO:0016787 GO:0032508 GO:0046872 GO:1990077
16	0.06	0.314	4.56	0.05	0.56	4kbfA	GO:0000166 GO:0003676 GO:0004386 GO:0005524 GO:0016787
17	0.06	0.320	5.54	0.07	0.65	4gl2A	GO:0000166 GO:0002376 GO:0003677 GO:0003723 GO:0003725 GO:0003727 GO:0004386 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0008270 GO:0009597 GO:0009615 GO:0016032 GO:0016787 GO:0016817 GO:0016925 GO:0032480 GO:0032727 GO:0032728 GO:0034344 GO:0039528 GO:0039530 GO:0043021 GO:0045087 GO:0046872 GO:0051607
18	0.06	0.316	5.14	0.05	0.63	2z0mA	GO:0000166 GO:0003676 GO:0004386 GO:0005524 GO:0016787
19	0.06	0.312	4.61	0.07	0.56	4hbdA	GO:0000122 GO:0005737 GO:0005739 GO:0006351 GO:0006355 GO:0006915 GO:0008285 GO:0033147 GO:0043069 GO:0070563 GO:2000134
20	0.06	0.315	5.18	0.05	0.65	4nl8A	GO:0000166 GO:0003676 GO:0003677 GO:0004003 GO:0004386 GO:0005524 GO:0006260 GO:0006268 GO:0006269 GO:0008270 GO:0016787 GO:0032508 GO:0046872 GO:1990077
21	0.06	0.322	5.45	0.05	0.66	4a4zA	GO:0000166 GO:0003676 GO:0003677 GO:0003723 GO:0003724 GO:0004386 GO:0005524 GO:0005737 GO:0006401 GO:0006417 GO:0016787 GO:0034427 GO:0051607 GO:0055087 GO:0070478 GO:0070481
22	0.06	0.305	4.68	0.01	0.54	2yxoB	GO:0000105 GO:0003677 GO:0003824 GO:0003887 GO:0004401 GO:0006260 GO:0016311 GO:0016787 GO:0046872 GO:0071897
23	0.06	0.346	4.75	0.07	0.64	2eyqA	GO:0000166 GO:0000716 GO:0003676 GO:0003677 GO:0003684 GO:0004386 GO:0005524 GO:0005737 GO:0005829 GO:0006281 GO:0006355 GO:0006974 GO:0008026 GO:0015616 GO:0016787 GO:0043175
24	0.06	0.345	5.17	0.02	0.66	4u7dC	GO:0000166 GO:0000724 GO:0000733 GO:0003676 GO:0003677 GO:0003678 GO:0004003 GO:0004386 GO:0005524 GO:0005634 GO:0005654 GO:0005694 GO:0005737 GO:0006281 GO:0006310 GO:0008026 GO:0009378 GO:0016020 GO:0016787 GO:0032508 GO:0036310 GO:0043140
25	0.06	0.346	4.57	0.09	0.61	5jc7A	GO:0003677 GO:0005524 GO:0016787 GO:0016817

Consensus prediction of GO terms

Molecular Function	GO:0043169	GO:0003677	GO:0008026	GO:0003724	GO:0008094	GO:0032550	GO:0008186	GO:0032559	GO:0035639	GO:0003678
GO-Score	0.56	0.50	0.31	0.31	0.31	0.31	0.31	0.31	0.31	0.31
Biological Processes	GO:0006260	GO:0006281	GO:0032392	GO:0016070
GO-Score	0.41	0.39	0.31	0.31
Cellular Component
GO-Score

(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 Rv2694c

[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]