I-TASSER results

Input Sequence in FASTA format

>protein (103 residues)
MIMCEGRPTESPIPRWLRFVLTSDRAGSAWYIGAGFFFAPVLAVLSPWPTITAVLWWIIG
LAGLWLGLLGIAMAVGLARVLRSGAEIPEAYWRTLVDYRSANE

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MIMCEGRPTESPIPRWLRFVLTSDRAGSAWYIGAGFFFAPVLAVLSPWPTITAVLWWIIGLAGLWLGLLGIAMAVGLARVLRSGAEIPEAYWRTLVDYRSANE
Prediction	CCCCCCCCCCCCCCHHHHHHHHHCCCCCHHHHHHHHHHHHHHEEHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCCCC
Conf.Score	9988899999997599999998656776345788898876545653985799999999999999999999999998999987798899799999875556789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MIMCEGRPTESPIPRWLRFVLTSDRAGSAWYIGAGFFFAPVLAVLSPWPTITAVLWWIIGLAGLWLGLLGIAMAVGLARVLRSGAEIPEAYWRTLVDYRSANE
Prediction	7435656467442130020003024333322113133322011202433301122233233313332322133232113014365514461033105335378
	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

CCCCCCCCCCCCCCHHHHHHHHHCCCCCHHHHHHHHHHHHHHEEHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCCCC
MIMCEGRPTESPIPRWLRFVLTSDRAGSAWYIGAGFFFAPVLAVLSPWPTITAVLWWIIGLAGLWLGLLGIAMAVGLARVLRSGAEIPEAYWRTLVDYRSANE

5e6gA

0.23

0.22

0.99

0.74

MUSTER

QMAEEIRQALEKILKQLENEIEIARAGDDRYRIAYLAALEAYRLLAEGPEAVQRAAAYLASMGPHYAELFRAKGEELVKRLLEGKVTGEEFARQLVFY-PAQA

5a63D

0.14

0.13

0.93

0.68

dPPAS

--NLERVSNEEKLNLCRKYYLGGFAFLPFLWLVNIFWFFREAFLVPAYSQIKGYVWRSAVGFLFWVIVLTSWITIFQIYRPRWG-----ALGDYLSFTIPLGT

1qjtA

0.14

0.13

0.90

0.69

wdPPAS

-LSLTQLSSGN--PVYEKYYRQVEAGNTG-RV-LALDAAAFLK-LP--DLILGKIWDLADTDG--LSKQEFFVALRLVACAQNGLEVSLSSLSLAVPPPRFHD

2mjmA

0.16

0.15

0.88

0.80

wMUSTER

MDAESIRLNNENLWAWLVRLLSKN---PEWLSAKLRSFLPTMDL-PSNPEVIHRQLNRLFAQG-------MATWKSFINDLCFELDVPLDMEIPLVSIWGPR-

2mpnA

0.27

0.17

0.60

0.76

wPPAS

-----------KSQPLL------MR---QVQIAAGGLILIGVVLVNSG-------FFLLGFVGAGLLFAGISGFSGMARLLDK---MP---W------QRA--

5cbfA

0.15

0.12

0.80

0.88

dPPAS2

AVRTSWRDPSTRGAVLSLAIIVT--AATKWSVIDSLFYAVSVGLGPLSPTLTLSKIFTLVYAILVVGLFVTVGGSLASAIVQNN-------------------

5cbfA

0.17

0.14

0.79

0.84

PPAS

FFGAVRTSWRDPSTRGAVLSLAI--AATKWSVIDSLFYAVSVGL-PLSPTLTLSKIFTLVYAILVVGLFVTVGGSLASAIVQNN-------------------

5fo5A

0.12

0.10

0.81

Env-PPAS

MIE----------VKHLKTLQALRNCGS-------LAAAAATLHQTQ-SALSHQFSDLEQRLGFRL-FVPLRFPQGEILLQLA-NQVLPQISQALQACNEPQQ

2mjmA

0.16

0.15

0.88

0.72

MUSTER

MDAESIRLNNENLWAWLVRLLSKN---PEWLSAKLRSFLPTMDL-PSNPEVIHRQLNRLFAQG-------MATWKSFINDLCFELDVPLDMEIPLVSIWGPR-

4bl6A

0.18

0.14

0.76

0.62

dPPAS

--------IIVSDTSKLRNELRLLKEDAATFSSLRAFAARCEEYVTQVDDLNRQLEAAEEEKKTLNQLLRLAVQQKLALTQRLEEE-----------------

(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=-2.96

Estimated TM-score = 0.38±0.13

Estimated RMSD = 10.5±4.6Å

Download Model 2

C-score=-2.96

Download Model 3

C-score=-3.36

Download Model 4

C-score=-3.70

Download Model 5

C-score=-3.47

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	4m48A	0.559	3.72	0.073	0.913
2	3s1sA	0.553	3.29	0.086	0.835
3	2q6hA	0.528	4.06	0.104	0.932
4	1uxvA1	0.528	4.44	0.116	0.883
5	1x92B	0.527	3.06	0.079	0.777
6	3cxnB	0.527	3.73	0.061	0.845
7	1wmwA	0.524	3.37	0.119	0.777
8	3nf2A	0.524	3.36	0.069	0.777
9	1i6vD	0.524	3.80	0.059	0.835
10	2ivfA	0.523	4.24	0.094	0.883

(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	0.09	5	3qvdA	FE	Rep, Mult	31,34,65
2	0.07	4	2q72A	IXX	Rep, Mult	16,19,35,36,39
3	0.04	2	2onk2	III	Rep, Mult	18,19,21,22,23,24,25,26,27,28,32,33,35,70,74,75
4	0.04	2	4ryoA	MPG	Rep, Mult	37,54,61
5	0.04	2	3wmmD	BCL	Rep, Mult	48,54,58
6	0.02	1	1dxoA	DQN	Rep, Mult	48,84
7	0.02	1	3arcX	CLA	Rep, Mult	67,68,69,72,74
8	0.02	1	3gjdA	BOG	Rep, Mult	88,89,91,94
9	0.02	1	2y30A	SM8	Rep, Mult	2,5,20,24,30,38,41,55,58,61,62
10	0.02	1	2bhwA	CLA	Rep, Mult	43,45
11	0.02	1	3rvzA	PX4	Rep, Mult	47,48
12	0.02	1	3oa0B	HP7	Rep, Mult	76,77
13	0.02	1	5hxcA	MYC	Rep, Mult	34,38,61
14	0.02	1	2etjA	MG	Rep, Mult	24,97
15	0.02	1	4bntD	36E	Rep, Mult	51,55
16	0.02	1	4c72A	M7U	Rep, Mult	17,73,75
17	0.02	1	1zyrN	STD	Rep, Mult	36,39,40,45

	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	1jawA	0.472	4.09	0.075	0.835	3.4.11.9	NA
2	0.060	1hxgA	0.496	3.91	0.029	0.816	4.2.3.9,4.1.99.7	NA
3	0.060	1zumI	0.479	3.89	0.083	0.796	1.2.1.3	NA
4	0.060	2j5cB	0.501	3.88	0.058	0.825	4.2.3.-	NA
5	0.060	1bucA	0.497	3.49	0.040	0.767	1.3.99.2	NA
6	0.060	1g8kE	0.521	3.79	0.047	0.806	1.20.98.1	5
7	0.060	1rx0A	0.493	3.43	0.021	0.738	1.3.99.-	NA
8	0.060	1obrA	0.492	3.67	0.095	0.767	3.4.17.18	NA
9	0.060	1ogyI	0.513	3.43	0.072	0.796	1.7.99.4	42
10	0.060	2gksB	0.505	3.67	0.083	0.806	2.7.7.4,2.7.1.25	NA
11	0.060	1ynnJ	0.364	4.34	0.069	0.602	2.7.7.6	42,46,54
12	0.060	1ynnD	0.336	4.43	0.040	0.592	2.7.7.6	7,43,51,70,74
13	0.060	1fdiA	0.507	3.40	0.072	0.786	1.2.1.2	NA
14	0.060	1bxsA	0.492	4.65	0.063	0.874	1.2.1.36	NA
15	0.060	1q50A	0.475	4.11	0.066	0.835	5.3.1.9	NA
16	0.060	3cxhN	0.470	4.42	0.050	0.835	1.10.2.2	NA
17	0.060	2v45A	0.507	3.98	0.057	0.835	1.7.99.4	NA
18	0.060	2ix6A	0.447	4.13	0.052	0.709	1.3.3.6	NA
19	0.060	3iydD	0.512	4.09	0.099	0.845	2.7.7.6	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	0.10	0.528	4.06	0.10	0.93	2q6hA	GO:0005215 GO:0005328 GO:0005887 GO:0006810 GO:0006836 GO:0015293 GO:0016020 GO:0016021 GO:0055085
1	0.07	0.356	5.24	0.06	0.75	5i6xA	GO:0001666 GO:0005328 GO:0005335 GO:0005768 GO:0005829 GO:0005886 GO:0005887 GO:0006810 GO:0006836 GO:0006837 GO:0007268 GO:0007420 GO:0007584 GO:0007613 GO:0007623 GO:0008504 GO:0009636 GO:0010008 GO:0010033 GO:0010628 GO:0012505 GO:0015222 GO:0015293 GO:0015844 GO:0016020 GO:0016021 GO:0017022 GO:0017075 GO:0017137 GO:0019811 GO:0021794 GO:0021941 GO:0032227 GO:0032355 GO:0035176 GO:0042310 GO:0042493 GO:0042713 GO:0042803 GO:0043005 GO:0045121 GO:0045665 GO:0045787 GO:0046621 GO:0046872 GO:0048854 GO:0050998 GO:0051015 GO:0051259 GO:0051260 GO:0051610 GO:0055085 GO:0071300 GO:0071310 GO:0071321 GO:0098793
2	0.07	0.442	3.88	0.10	0.71	4us3A	GO:0005328 GO:0006810 GO:0006836 GO:0015293 GO:0016020 GO:0016021 GO:0055085
3	0.07	0.492	3.84	0.01	0.77	4xp9C	GO:0005328 GO:0005329 GO:0005330 GO:0005886 GO:0005887 GO:0006810 GO:0006836 GO:0015293 GO:0015872 GO:0016020 GO:0016021 GO:0019811 GO:0030431 GO:0042745 GO:0043005 GO:0046872 GO:0051583 GO:0055085 GO:0072488 GO:0098793 GO:0099509 GO:1990834
4	0.06	0.405	4.16	0.01	0.67	1o9gA	GO:0008168 GO:0008989 GO:0016740 GO:0031167 GO:0032259 GO:0046677
5	0.06	0.446	4.22	0.04	0.78	5d6eA	GO:0004177 GO:0005737 GO:0005829 GO:0005886 GO:0006508 GO:0008233 GO:0008235 GO:0016485 GO:0016787 GO:0018206 GO:0022400 GO:0031365 GO:0044822 GO:0046872 GO:0070006 GO:0070084
6	0.06	0.385	3.98	0.04	0.61	2omdB	GO:0005829 GO:0006777 GO:0016740 GO:0030366 GO:0032324
7	0.06	0.407	3.66	0.01	0.64	2okcB	GO:0003676 GO:0003677 GO:0006306 GO:0008168 GO:0008170 GO:0009007 GO:0009307 GO:0016740 GO:0032259 GO:0032775
8	0.06	0.391	4.28	0.10	0.69	4ni9C	GO:0001781 GO:0001878 GO:0002262 GO:0002384 GO:0002446 GO:0002548 GO:0002675 GO:0002690 GO:0005102 GO:0005125 GO:0005138 GO:0005576 GO:0005615 GO:0005737 GO:0005896 GO:0006469 GO:0006953 GO:0006954 GO:0006955 GO:0006959 GO:0007568 GO:0008083 GO:0008284 GO:0008285 GO:0008360 GO:0009408 GO:0009409 GO:0009611 GO:0009612 GO:0009617 GO:0009897 GO:0010574 GO:0010628 GO:0010888 GO:0010996 GO:0014070 GO:0016049 GO:0019221 GO:0030168 GO:0031000 GO:0031018 GO:0031175 GO:0031667 GO:0032494 GO:0032496 GO:0032722 GO:0032755 GO:0032868 GO:0032966 GO:0033138 GO:0033160 GO:0034097 GO:0035729 GO:0042060 GO:0042102 GO:0042110 GO:0042127 GO:0042493 GO:0042517 GO:0042593 GO:0042832 GO:0042981 GO:0043065 GO:0043066 GO:0043154 GO:0043200 GO:0043410 GO:0045079 GO:0045188 GO:0045429 GO:0045454 GO:0045599 GO:0045630 GO:0045666 GO:0045669 GO:0045721 GO:0045727 GO:0045740 GO:0045765 GO:0045893 GO:0045944 GO:0046427 GO:0046677 GO:0046716 GO:0046849 GO:0046888 GO:0048635 GO:0048661 GO:0050679 GO:0050710 GO:0050731 GO:0050829 GO:0050830 GO:0050871 GO:0051024 GO:0051091 GO:0051092 GO:0051384 GO:0051592 GO:0051602 GO:0051607 GO:0051897 GO:0051971 GO:0060445 GO:0060664 GO:0070091 GO:0070102 GO:0070301 GO:0070374 GO:0071222 GO:0071347 GO:0071356 GO:0071549 GO:0071864 GO:0072540 GO:1901215 GO:2000366 GO:2000676
9	0.06	0.386	3.17	0.03	0.56	4mybA	GO:0008299 GO:0016114 GO:0016740 GO:0016779 GO:0019288 GO:0050518
10	0.06	0.361	4.71	0.04	0.70	3s8pB	GO:0000780 GO:0005634 GO:0005694 GO:0006351 GO:0006355 GO:0007517 GO:0008168 GO:0016568 GO:0016571 GO:0016740 GO:0018024 GO:0032259 GO:0034773 GO:0042799
11	0.06	0.455	4.23	0.08	0.80	1o0sA	GO:0003824 GO:0004470 GO:0004471 GO:0005739 GO:0005759 GO:0006108 GO:0008152 GO:0008948 GO:0016491 GO:0046872 GO:0051287 GO:0055114
12	0.06	0.397	3.79	0.03	0.62	4xz8A	GO:0019013
13	0.06	0.334	5.35	0.03	0.72	1t8tB	GO:0000139 GO:0005794 GO:0006024 GO:0008146 GO:0008467 GO:0016020 GO:0016021 GO:0016740 GO:0033872
14	0.06	0.459	4.63	0.07	0.82	3abaA	GO:0004497 GO:0005506 GO:0016491 GO:0016705 GO:0020037 GO:0046872 GO:0055114
15	0.06	0.421	4.47	0.01	0.76	1cpyA	GO:0000324 GO:0004180 GO:0004185 GO:0005773 GO:0006508 GO:0007039 GO:0008233 GO:0016787 GO:0046938 GO:0051603
16	0.06	0.351	3.80	0.00	0.58	1ijyA	GO:0000122 GO:0001525 GO:0001934 GO:0004871 GO:0004888 GO:0004930 GO:0005102 GO:0005576 GO:0005794 GO:0005886 GO:0007165 GO:0007166 GO:0007186 GO:0007275 GO:0016020 GO:0016021 GO:0016055 GO:0017147 GO:0030165 GO:0031625 GO:0033077 GO:0035567 GO:0042813 GO:0043507 GO:0045944 GO:0060070 GO:1990851
17	0.06	0.553	3.29	0.09	0.83	3s1sA	GO:0003676 GO:0003677 GO:0006306 GO:0008168 GO:0008170 GO:0032259 GO:0046872
18	0.06	0.324	5.12	0.02	0.63	4kl8S	GO:0008901 GO:0009375 GO:0016491 GO:0033748 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114

Consensus prediction of GO terms

Molecular Function	GO:0015370	GO:0005326
GO-Score	0.53	0.53
Biological Processes	GO:0044765	GO:0044763
GO-Score	0.53	0.53
Cellular Component	GO:0031226
GO-Score	0.43

(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 Rv1892

[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]