I-TASSER results

Input Sequence in FASTA format

>protein (122 residues)
MLATFWGWRAQQLPDGTVIWTLPGDQTYVTTPGSALLFPALCTPTGDPPRPDPARADRRG
QRTAMMPRRASTRAQNRAHYIAAERHRNHQARRIAHVVTQTATTAPETNGPPPDPDDDPP
PF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MLATFWGWRAQQLPDGTVIWTLPGDQTYVTTPGSALLFPALCTPTGDPPRPDPARADRRGQRTAMMPRRASTRAQNRAHYIAAERHRNHQARRIAHVVTQTATTAPETNGPPPDPDDDPPPF
Prediction	CCCCCCCCEEHCCCCCEEEEHCCCCCEEEHCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCC
Conf.Score	97655686566489968999879996799778875657777888888999999999988888888865677899999999999999999999998876566667888889999999999999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MLATFWGWRAQQLPDGTVIWTLPGDQTYVTTPGSALLFPALCTPTGDPPRPDPARADRRGQRTAMMPRRASTRAQNRAHYIAAERHRNHQARRIAHVVTQTATTAPETNGPPPDPDDDPPPF
Prediction	74423340444434513030213443313142322311240434445354554555554663434344354344553453155245425444534554555444444457424648743257
	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

CCCCCCCCEEHCCCCCEEEEHCCCCCEEEHCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCC
MLATFWGWRAQQLPDGTVIWTLPGDQTYVTTPGSALLFPALCTPTGDPPRPDPARADRRGQRTAMMPRRASTRAQNRAHYIAAERHRNHQARRIAHVVTQTATTAPETNGPPPDPDDDPPPF

3zifN

0.13

0.11

0.80

1.05

MUSTER

VTARLPKWSSVQDKTGS----NMLGGVVLPPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA--------------------

3zifN

0.11

0.09

0.81

1.17

dPPAS

VTARLPKWSGSVQD---KTGSNMLGGVVLPPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA--------------------

3zifN

0.13

0.11

0.80

1.07

wdPPAS

VTARLPKWS-VQDKTGS----NMLGGVVLPPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA--------------------

3zifN

0.13

0.11

0.80

1.27

wMUSTER

VTARLPKWSSVQDKTGS----NMLGGVVLPPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA--------------------

3zifN

0.15

0.11

0.77

0.89

wPPAS

RIYVY-KWS-VQDKTGS----NMLGG--VVLPPNAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA--------------------

3zifN

0.11

0.09

0.81

1.61

dPPAS2

VTARLPKWSGSVQD---KTGSNMLGGVVLPPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA--------------------

3zifN

0.13

0.11

0.80

1.13

PPAS

VTARLPKWS-VQDKTGS----NMLGGVVLPPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLATLNRLRTGLAA--------------------

2d9vA

0.07

0.89

0.64

Env-PPAS

LWRILRRWKRNWWLDGTLGYYHDETA---QDEEDRVVIHFNVRDIKVGQECQDVQPPEGRSRDGLLTVNLREG---SRLHLCARDDAIAWKTALMEANSTPAPAGATVPSGPSSG-------

4h04A3

0.13

0.98

1.03

MUSTER

KSISKGPWELITTPDGYYQMKDTSGKCLALFTGSKHL--VVTQVGARPELRNCADVSVGQDQRNTANERNTQKWQIRADKDGKYTISPALTQQRLAIATGNEQNIDLETHRPAAGTVAQFPA

2w0cP

0.12

0.07

0.53

0.91

dPPAS

---------------------------------------------MNTSVPTSVPTNQSVWGNVSTGLDALISGWARVEQIKAAKASTGQGRVEQAMTPELDNGAAVVVE------------

(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=-2.54

Estimated TM-score = 0.42±0.14

Estimated RMSD = 9.9±4.6Å

Download Model 2

C-score=-3.45

Download Model 3

C-score=-3.55

Download Model 4

C-score=-4.16

Download Model 5

C-score=-2.98

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	3zifN	0.736	1.64	0.111	0.811
2	3ayfA	0.509	4.63	0.025	0.869
3	4o01A	0.507	4.47	0.044	0.795
4	3lfvA	0.506	4.61	0.036	0.795
5	1mhsA3	0.502	4.26	0.078	0.795
6	3ba6A	0.502	3.92	0.060	0.779
7	2basA	0.501	3.89	0.027	0.730
8	3c2wC	0.501	4.63	0.017	0.811
9	3tbiB	0.498	4.40	0.055	0.754
10	3ibjA	0.497	4.22	0.062	0.746

(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	2	2q6qA	CO	Rep, Mult	84,88
2	0.08	2	2voyK	III	Rep, Mult	73,77,80,81,88
3	0.04	1	3ar3A	PTY	Rep, Mult	68,72,75,76
4	0.04	1	1cq1A	CA	Rep, Mult	9,22,23
5	0.04	1	3hdbA	CA	Rep, Mult	2,3
6	0.04	1	2vk6A	MG	Rep, Mult	14,15
7	0.04	1	2zfzC	ARG	Rep, Mult	7,15
8	0.04	1	2wsc2	CLA	Rep, Mult	37,85
9	0.04	1	2o011	CLA	Rep, Mult	81,82,86
10	0.04	1	2x2eA	MG	Rep, Mult	34,45
11	0.04	1	1c9uA	CA	Rep, Mult	9,22,23,103
12	0.04	1	5it9G	MG	Rep, Mult	12,69

	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	3mebA	0.483	3.58	0.055	0.680	2.6.1.1	NA
2	0.060	3b8eA	0.473	4.73	0.050	0.820	3.6.3.9	NA
3	0.060	1aamA	0.454	3.85	0.038	0.672	2.6.1.1	NA
4	0.060	3c46B	0.492	4.46	0.026	0.820	2.7.7.6	35
5	0.060	3ikmD	0.478	4.10	0.050	0.721	2.7.7.7	NA
6	0.060	1eulA	0.455	4.22	0.049	0.754	3.6.3.8	NA
7	0.060	2inrA	0.465	4.21	0.018	0.672	5.99.1.-	NA
8	0.060	3bcbA	0.466	4.32	0.059	0.762	2.9.1.2	71
9	0.060	7aatA	0.470	3.66	0.018	0.672	2.6.1.1	NA
10	0.060	3mosA	0.476	4.81	0.073	0.861	2.2.1.1	NA
11	0.060	3ii0C	0.476	3.57	0.045	0.664	2.6.1.1	NA
12	0.060	2z67A	0.467	4.38	0.040	0.762	2.9.1.-	NA
13	0.060	1ykdA	0.476	4.97	0.083	0.787	4.6.1.1	10
14	0.060	1mc0A	0.390	4.43	0.027	0.664	3.1.4.17	NA
15	0.060	1s0kA	0.435	4.48	0.021	0.754	3.2.1.18	NA
16	0.060	1w27A	0.470	4.61	0.060	0.795	4.3.1.24	NA
17	0.060	1yaaA	0.481	3.77	0.055	0.680	2.6.1.1	NA
18	0.060	1aklA	0.471	4.90	0.052	0.844	3.4.24.40	NA
19	0.060	2rgrA	0.464	4.13	0.046	0.697	5.99.1.3	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	0.17	0.736	1.64	0.11	0.81	3zifN	GO:0019012 GO:0031423
1	0.07	0.506	4.61	0.04	0.80	3lfvA	GO:0000166 GO:0003824 GO:0004112 GO:0004114 GO:0005829 GO:0007165 GO:0008081 GO:0008152 GO:0010613 GO:0016787 GO:0030553 GO:0030823 GO:0042130 GO:0043406 GO:0046068 GO:0046069 GO:0046872 GO:0047555 GO:0055118 GO:0055119 GO:0060282
2	0.07	0.493	4.74	0.07	0.84	3nopC	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0005524 GO:0005622 GO:0006355 GO:0007165 GO:0009584 GO:0009881 GO:0016301 GO:0016310 GO:0016740 GO:0018106 GO:0018298 GO:0023014 GO:0050896
3	0.07	0.492	4.54	0.07	0.77	3zq5A	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0005524 GO:0005622 GO:0006355 GO:0007165 GO:0009584 GO:0009585 GO:0009639 GO:0009881 GO:0009883 GO:0016301 GO:0016310 GO:0016740 GO:0018106 GO:0018298 GO:0023014 GO:0042802 GO:0046777 GO:0050896
4	0.07	0.483	4.57	0.03	0.76	4r6lA	GO:0000155 GO:0000160 GO:0005622 GO:0006355 GO:0007165 GO:0009584 GO:0009881 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018298 GO:0023014
5	0.07	0.474	4.65	0.03	0.76	4bwiA	GO:0006355 GO:0009584 GO:0009585 GO:0009881 GO:0009883 GO:0018298 GO:0050896
6	0.07	0.465	4.71	0.04	0.77	4r70A	GO:0000155 GO:0000160 GO:0005622 GO:0006355 GO:0007165 GO:0009584 GO:0009881 GO:0016301 GO:0016310 GO:0018298 GO:0023014
7	0.07	0.464	4.98	0.05	0.79	4ourB	GO:0000155 GO:0000160 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006325 GO:0006351 GO:0006355 GO:0007165 GO:0009409 GO:0009584 GO:0009585 GO:0009630 GO:0009638 GO:0009640 GO:0009649 GO:0009687 GO:0009867 GO:0009881 GO:0009883 GO:0010017 GO:0010018 GO:0010029 GO:0010148 GO:0010161 GO:0010202 GO:0010218 GO:0010244 GO:0010374 GO:0010617 GO:0015979 GO:0016604 GO:0016607 GO:0017006 GO:0017012 GO:0018298 GO:0023014 GO:0031347 GO:0031516 GO:0031517 GO:0042802 GO:0042803 GO:0050896 GO:2000028
8	0.07	0.478	4.89	0.05	0.80	4gw9A	GO:0006355 GO:0007165 GO:0009584 GO:0009881 GO:0018298
9	0.07	0.444	4.81	0.04	0.77	4q0jA	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0005524 GO:0005622 GO:0006355 GO:0007165 GO:0009584 GO:0009881 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0018298 GO:0023014 GO:0050896
10	0.07	0.465	4.79	0.10	0.80	5akpB	GO:0006355 GO:0007165 GO:0009584 GO:0009881 GO:0018298
11	0.07	0.464	4.37	0.05	0.70	3ibjB	GO:0000122 GO:0000166 GO:0004112 GO:0004114 GO:0004115 GO:0004118 GO:0005262 GO:0005634 GO:0005737 GO:0005739 GO:0005759 GO:0005783 GO:0005794 GO:0005829 GO:0005886 GO:0006198 GO:0006626 GO:0007165 GO:0008081 GO:0008144 GO:0008152 GO:0016020 GO:0016787 GO:0019933 GO:0019934 GO:0030224 GO:0030552 GO:0030553 GO:0030818 GO:0030911 GO:0033159 GO:0035690 GO:0036006 GO:0042734 GO:0042803 GO:0043116 GO:0043117 GO:0045121 GO:0046069 GO:0046872 GO:0047555 GO:0048471 GO:0050729 GO:0061028 GO:0070588 GO:0071260 GO:0071321 GO:0071560 GO:0097011
12	0.07	0.497	4.22	0.06	0.75	3ibjA	GO:0000122 GO:0000166 GO:0004112 GO:0004114 GO:0004115 GO:0004118 GO:0005262 GO:0005634 GO:0005737 GO:0005739 GO:0005759 GO:0005783 GO:0005794 GO:0005829 GO:0005886 GO:0006198 GO:0006626 GO:0007165 GO:0008081 GO:0008144 GO:0008152 GO:0016020 GO:0016787 GO:0019933 GO:0019934 GO:0030224 GO:0030552 GO:0030553 GO:0030818 GO:0030911 GO:0033159 GO:0035690 GO:0036006 GO:0042734 GO:0042803 GO:0043116 GO:0043117 GO:0045121 GO:0046069 GO:0046872 GO:0047555 GO:0048471 GO:0050729 GO:0061028 GO:0070588 GO:0071260 GO:0071321 GO:0071560 GO:0097011
13	0.07	0.476	4.97	0.08	0.79	1ykdA	GO:0000166 GO:0004016 GO:0005622 GO:0006171 GO:0009190 GO:0016829 GO:0016849 GO:0035556
14	0.06	0.430	4.53	0.08	0.64	4ourA	GO:0000155 GO:0000160 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006325 GO:0006351 GO:0006355 GO:0007165 GO:0009409 GO:0009584 GO:0009585 GO:0009630 GO:0009638 GO:0009640 GO:0009649 GO:0009687 GO:0009867 GO:0009881 GO:0009883 GO:0010017 GO:0010018 GO:0010029 GO:0010148 GO:0010161 GO:0010202 GO:0010218 GO:0010244 GO:0010374 GO:0010617 GO:0015979 GO:0016604 GO:0016607 GO:0017006 GO:0017012 GO:0018298 GO:0023014 GO:0031347 GO:0031516 GO:0031517 GO:0042802 GO:0042803 GO:0050896 GO:2000028
15	0.06	0.445	3.90	0.04	0.63	4mcwB	GO:0000166 GO:0016787 GO:0046872
16	0.06	0.363	4.54	0.04	0.62	4ekzA	GO:0000302 GO:0003756 GO:0004656 GO:0005178 GO:0005576 GO:0005783 GO:0005788 GO:0005793 GO:0005886 GO:0005925 GO:0006457 GO:0009897 GO:0016020 GO:0016222 GO:0016853 GO:0018401 GO:0019899 GO:0031012 GO:0034663 GO:0034976 GO:0042158 GO:0042470 GO:0044822 GO:0045454 GO:0046598 GO:0046982 GO:0070062 GO:0071456 GO:1902175
17	0.06	0.388	4.50	0.05	0.57	4fofA	GO:0004871 GO:0007165 GO:0016020 GO:0016021 GO:0018298
18	0.06	0.361	5.07	0.03	0.68	5djqA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006119 GO:0009055 GO:0009060 GO:0015078 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0019411 GO:0019646 GO:0019825 GO:0020037 GO:0045154 GO:0045278 GO:0046872 GO:0055114 GO:0070069 GO:0070469 GO:0070470 GO:1902600

Consensus prediction of GO terms

Molecular Function	GO:1901265	GO:0004673	GO:0038023	GO:0036094	GO:0005515
GO-Score	0.37	0.37	0.37	0.37	0.34
Biological Processes	GO:0006468	GO:0044710	GO:0009583	GO:0035556	GO:1903506	GO:0010468	GO:2000112	GO:0006351
GO-Score	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Cellular Component	GO:0044464
GO-Score	0.30

(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 Rv0397

[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]