I-TASSER results

Input Sequence in FASTA format

>protein (126 residues)
MTASTALTVAIWIGVMLIGGIGSVLRFLVDRSVARRLARTFPYGTLTVNITGAALLGFLA
GLALPKDAALLAGTGFVGAYTTFSTWMLETQRLGEDRQMVSALANIVVSVVLGLAAALLG
QWIAQI

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTASTALTVAIWIGVMLIGGIGSVLRFLVDRSVARRLARTFPYGTLTVNITGAALLGFLAGLALPKDAALLAGTGFVGAYTTFSTWMLETQRLGEDRQMVSALANIVVSVVLGLAAALLGQWIAQI
Prediction	CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHC
Conf.Score	998876559999999999999999999999998765678998889999999999999999997697899999987655567789999999999998988999999999999999999999999859
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTASTALTVAIWIGVMLIGGIGSVLRFLVDRSVARRLARTFPYGTLTVNITGAALLGFLAGLALPKDAALLAGTGFVGAYTTFSTWMLETQRLGEDRQMVSALANIVVSVVLGLAAALLGQWIAQI
Prediction	665444031311331232132113233301310344254411111032012003333311012234423202011323332231023300130145443120111132133103301331333244
	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

CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHC
MTASTALTVAIWIGVMLIGGIGSVLRFLVDRSVARRLARTFPYGTLTVNITGAALLGFLAGLALPKDAALLAGTGFVGAYTTFSTWMLETQRLGEDRQMVSALANIVVSVVLGLAAALLGQWIAQI

5a40A

0.30

0.29

0.94

3.36

MUSTER

LTYA----PLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a40A

0.29

0.28

0.94

3.69

dPPAS

----LTYAPLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a40A

0.29

0.28

0.94

5.87

wdPPAS

----LTYAPLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a40A

0.30

0.28

0.94

4.20

wMUSTER

-----TYAPLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a40A

0.30

0.29

0.94

5.97

wPPAS

LT----YAPLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a40A

0.29

0.28

0.94

10.62

dPPAS2

----LTYAPLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a40A

0.29

0.28

0.94

4.31

PPAS

----LTYAPLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a40A

0.29

0.28

0.94

5.55

Env-PPAS

----LTYAPLNFIAIGIGATLGAWLRWVLGLKLN---GAGWPWGTLTANLVGGYLIGVMVALIAPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRL

5a43A

0.28

0.26

0.93

3.24

MUSTER

--------IKSLFAVIIGGSVGCTLRWLLSTKFNSLFP-NLPPGTLVVNLLAGLIIGTLAYFLRLDPFWKLITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLITALGFFIITIL

5a43A

0.28

0.26

0.93

3.52

dPPAS

--------IKSLFAVIIGGSVGCTLRWLLSTKFNSLFP-NLPPGTLVVNLLAGLIIGTLAYFLRQPPFWKLITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLITALGFFIITIL

(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 3 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=1.45

Estimated TM-score = 0.92±0.06

Estimated RMSD = 1.7±1.5Å

Download Model 2

C-score=-3.26

Download Model 3

C-score=1.44

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	5a40A	0.909	0.89	0.286	0.944
2	5a43A	0.860	1.00	0.272	0.905
3	4a01A	0.647	3.77	0.072	0.929
4	4av3A	0.621	3.61	0.089	0.889
5	2pftA	0.612	3.54	0.016	0.881
6	4kppA	0.596	3.68	0.098	0.881
7	4czbA	0.591	4.17	0.075	0.944
8	4wisA	0.590	3.65	0.064	0.905
9	4y21A1	0.590	3.49	0.049	0.849
10	2pfvA	0.586	3.46	0.051	0.849

(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	0.18	5	5a41C	F	Rep, Mult	46,49,86,105,109
2	0.14	4	5a43A	F	Rep, Mult	49,53,113
3	0.07	3	1fx8A	GOL	Rep, Mult	24,78,79,82
4	0.02	1	1ib4B	MAN	Rep, Mult	82,84
5	0.02	1	3k7qX	GP7	Rep, Mult	7,21,64,71,72,75,96,107,108,110,111,112
6	0.02	1	3zuyA	PTY	Rep, Mult	23,27,30,38,45,85,88,89,92
7	0.02	1	2zhzA	MG	Rep, Mult	26,49
8	0.02	1	3rkoL	LFA	Rep, Mult	14,17,18
9	0.02	1	1cwqA	UND	Rep, Mult	25,29
10	0.02	1	1flcB	UUU	Rep, Mult	74,75,77,78
11	0.02	1	2r9rB	PGW	Rep, Mult	42,43

	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	1smsA	0.519	4.15	0.065	0.825	1.17.4.1	NA
2	0.060	2dh4A	0.509	3.81	0.057	0.786	2.5.1.29	NA
3	0.060	2oa6D	0.534	3.80	0.081	0.770	4.2.3.9	NA
4	0.060	1zyzA	0.541	4.04	0.051	0.794	1.17.4.1	NA
5	0.060	2d09A	0.510	4.27	0.078	0.849	1.14.-.-	51
6	0.060	1qd1B	0.434	4.25	0.057	0.682	2.1.2.5,4.3.1.4	NA
7	0.060	3ckeD	0.541	3.83	0.098	0.794	4.2.3.9	NA
8	0.060	3ee4A	0.537	4.32	0.056	0.873	1.17.4.1	NA
9	0.060	1rsrB	0.507	4.14	0.074	0.794	1.17.4.1	NA
10	0.060	2cvtA	0.537	4.08	0.060	0.794	1.17.4.1	49
11	0.060	1n40A	0.478	4.30	0.115	0.833	1.14.-.-	NA
12	0.060	1syyA	0.566	3.67	0.040	0.865	1.17.4.1	NA
13	0.060	3iayA	0.527	4.19	0.041	0.865	2.7.7.7	NA
14	0.060	3b4xA	0.506	4.29	0.052	0.849	1.14.14.1	NA
15	0.060	2pfdB	0.486	4.23	0.089	0.770	2.1.2.5,4.3.1.4	81
16	0.060	2rccA	0.540	3.59	0.016	0.825	1.17.4.1	NA
17	0.060	3lomA	0.544	3.92	0.056	0.833	2.5.1.10	NA
18	0.060	2vn7A	0.509	4.04	0.024	0.786	3.2.1.3	69
19	0.060	1wmwA	0.541	3.80	0.048	0.802	2.5.1.-	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	0.51	0.909	0.89	0.29	0.94	5a40A	GO:0005886 GO:0005887 GO:0006810 GO:0015103 GO:0015698 GO:0016020 GO:0016021 GO:0034220
1	0.45	0.887	1.04	0.27	0.94	5a43B	GO:0005886 GO:0005887 GO:0006810 GO:0015103 GO:0015698 GO:0016020 GO:0016021 GO:0034220
2	0.07	0.612	3.54	0.02	0.88	2pftA	GO:0000145 GO:0005737 GO:0005815 GO:0005829 GO:0005886 GO:0006810 GO:0006887 GO:0015031 GO:0016020 GO:0032584 GO:0034451 GO:0061024 GO:2000535
3	0.07	0.586	3.46	0.05	0.85	2pfvA	GO:0000131 GO:0000145 GO:0001927 GO:0005546 GO:0005886 GO:0005933 GO:0005934 GO:0005935 GO:0006810 GO:0006887 GO:0006893 GO:0007266 GO:0015031 GO:0017049 GO:0030133 GO:0031410 GO:0051601 GO:0090522
4	0.07	0.581	3.57	0.06	0.85	2b7mB	GO:0000131 GO:0000145 GO:0001927 GO:0005546 GO:0005886 GO:0005933 GO:0005934 GO:0005935 GO:0006810 GO:0006887 GO:0006893 GO:0007266 GO:0015031 GO:0017049 GO:0030133 GO:0031410 GO:0051601 GO:0090522
5	0.07	0.546	3.80	0.03	0.83	4rl5A	GO:0000145 GO:0005576 GO:0005618 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006810 GO:0006887 GO:0009524 GO:0016020
6	0.07	0.596	3.68	0.10	0.88	4kppA	GO:0016020 GO:0016021 GO:0046872 GO:0055085
7	0.07	0.622	3.76	0.09	0.90	4av3B	GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
8	0.07	0.563	3.76	0.11	0.86	4av6A	GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
9	0.07	0.435	4.90	0.07	0.75	3eafA	GO:0016020 GO:0016021 GO:0046872
10	0.07	0.475	4.50	0.09	0.75	4rl5B	GO:0000145 GO:0005576 GO:0005618 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006810 GO:0006887 GO:0009524 GO:0016020
11	0.07	0.647	3.77	0.07	0.93	4a01A	GO:0004427 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0009678 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0055085
12	0.07	0.418	4.33	0.08	0.71	4iboD	GO:0016491 GO:0055114
13	0.07	0.362	4.93	0.05	0.65	4ph7D	GO:0001786 GO:0005548 GO:0005737 GO:0005783 GO:0005789 GO:0006810 GO:0006869 GO:0006887 GO:0006897 GO:0008142 GO:0008289 GO:0010314 GO:0015914 GO:0015918 GO:0016020 GO:0016125 GO:0019898 GO:0030011 GO:0032541 GO:0034727 GO:0043325 GO:0055092 GO:0070273 GO:0070300 GO:0080025
14	0.06	0.422	4.53	0.04	0.70	3l0mA	GO:0000166 GO:0003824 GO:0005085 GO:0005524 GO:0005576 GO:0005622 GO:0006612 GO:0008152 GO:0008289 GO:0009405 GO:0016020 GO:0016740 GO:0016779 GO:0017137 GO:0018117 GO:0018260 GO:0033644 GO:0043087 GO:0043547 GO:0044161 GO:0044162 GO:0044600 GO:0070273 GO:0070733
15	0.06	0.314	5.16	0.01	0.56	2wlkA	GO:0005242 GO:0005244 GO:0006810 GO:0006811 GO:0006813 GO:0016020 GO:0016021 GO:0034765 GO:0071805
16	0.06	0.423	4.02	0.02	0.67	3l0iC	GO:0000166 GO:0003824 GO:0005085 GO:0005524 GO:0005576 GO:0005622 GO:0006612 GO:0008152 GO:0008289 GO:0009405 GO:0016020 GO:0016740 GO:0016779 GO:0017137 GO:0018117 GO:0018260 GO:0033644 GO:0043087 GO:0043547 GO:0044161 GO:0044162 GO:0044600 GO:0070273 GO:0070733
17	0.06	0.348	3.66	0.08	0.52	1flcB	GO:0001681 GO:0016020 GO:0016021 GO:0016032 GO:0016787 GO:0016788 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0020002 GO:0033644 GO:0039654 GO:0039663 GO:0046718 GO:0046789 GO:0055036
18	0.06	0.419	4.61	0.07	0.68	5bv7A	GO:0004607 GO:0004623 GO:0005576 GO:0005615 GO:0006629 GO:0006644 GO:0006656 GO:0008202 GO:0008203 GO:0008374 GO:0016740 GO:0016746 GO:0030301 GO:0034186 GO:0034364 GO:0034372 GO:0034375 GO:0034435 GO:0042157 GO:0042158 GO:0042632 GO:0043691 GO:0046470 GO:0046688 GO:0051384 GO:0070062 GO:0090107

Consensus prediction of GO terms

Molecular Function	GO:0015103
GO-Score	0.73
Biological Processes	GO:0034220	GO:0015698	GO:0071702	GO:0016192	GO:0045184	GO:0032940
GO-Score	0.73	0.73	0.38	0.38	0.38	0.38
Cellular Component	GO:0005887	GO:0043234	GO:0044448
GO-Score	0.73	0.38	0.38

(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 Rv3070

[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]