I-TASSER results

Input Sequence in FASTA format

>protein (146 residues)
MGAGGWEVVLASLPYGLLCTTVLMGKHIDKIGYDEPLGIRTLPVLLGETCARTVTLAMMV
GFYLLIAVNVMLAAMPWPRCWSPGRCPGWRKCGPISCDGGPSSRHRRFRCGRCGMPRWPG
CTCVRPVRCWLWAWRSVPGGAPGDFR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MGAGGWEVVLASLPYGLLCTTVLMGKHIDKIGYDEPLGIRTLPVLLGETCARTVTLAMMVGFYLLIAVNVMLAAMPWPRCWSPGRCPGWRKCGPISCDGGPSSRHRRFRCGRCGMPRWPGCTCVRPVRCWLWAWRSVPGGAPGDFR
Prediction	CCCEEHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHCCCEEEEEHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHCCCCCCCCCCCEEEHHHHHHHHHHHHCCCCCCCCCC
Conf.Score	98544478899999999999999976566655678889955778876546789999999999999999999987899999999998888998888756788886566654456777777654544567788777656788898889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MGAGGWEVVLASLPYGLLCTTVLMGKHIDKIGYDEPLGIRTLPVLLGETCARTVTLAMMVGFYLLIAVNVMLAAMPWPRCWSPGRCPGWRKCGPISCDGGPSSRHRRFRCGRCGMPRWPGCTCVRPVRCWLWAWRSVPGGAPGDFR
Prediction	73434132112123313301011213305627544734231000200443033111123333333333123113333330231131331340141256364735453241341434414403013303000110342445445638
	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                 140

                   |                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCEEHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHCCCEEEEEHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHCCCCCCCCCCCEEEHHHHHHHHHHHHCCCCCCCCCC
MGAGGWEVVLASLPYGLLCTTVLMGKHIDKIGYDEPLGIRTLPVLLGETCARTVTLAMMVGFYLLIAVNVMLAAMPWPRCWSPGRCPGWRKCGPISCDGGPSSRHRRFRCGRCGMPRWPGCTCVRPVRCWLWAWRSVPGGAPGDFR

4tq3A

0.15

0.13

0.90

1.02

MUSTER

SIGGAEVPIAIYPAAFFLAATFYIPTAVSDYEFDKKAGLKNTPVFFGPERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSDGEKLNVSPNLILTPFGIIS------ALFIAYGFAVISV---------

4od4A2

0.16

0.13

0.80

0.84

dPPAS

-------PWLYVAAVSLWVAGFDTIYSIMDIDFDRSHGLGSIPALLGPKGALAASLAMHAAAVALFIAGVEAYGLGAIATVSTALTALVIILVQAMAWLG--RVKESFNLLAVPI--------IIGAGIIVDML------------

4od4A2

0.21

0.16

0.74

1.30

wdPPAS

-------------PWLYVAAVSLWVA-IMDIDFDRSHGLGSIPALLGPKGALAASLAMHAAAVALFIAGVEAYGLGAIATVSTALTALVIILVQAMAWLGR---KESFNL--------------LAVPIIIGAGIIV------DL-

4od4A2

0.16

0.13

0.79

1.20

wMUSTER

-------PWLYVAAVSLWVAGFDTIYSIMDIDFDRSHGLGSIPALLGPKGALAASLAMHAAAVALFIAGVEAYGLAIATVSTALTALVIILVQAMAWLGRV---KESFNLLAVPIIIG-AGIIVDML-------------------

4od4A2

0.20

0.15

0.75

1.65

wPPAS

-------------PWLYVAAVSLWVA-IMDIDFDRSHGLGSIPALLGPKGALAASLAMHAAAVALFIAGVEAYGLGAIATVSTALTALVIILVQAMAW--LGRVKESFNL--------------LAVPIIIGAGIIV------DL-

4od4A2

0.18

0.13

0.73

1.63

dPPAS2

-------PWLYVAAVSLWVAGFDTIYSIMDIDFDRSHGLGSIPALLGPKGALAASLAMHAAAVALFIAGVEAYGLGAIATVSTALTALVIILVQAMAWLG--RVKESFNLLAVPL-------------------------------

4od4A2

0.16

0.12

0.75

1.26

PPAS

-------------PWLYVAAVSLWVA-IMDIDFDRSHGLGSIPALLGPKGALAASLAMHAAAVALFIAGVEAYGLGAIATVSTALTALVIILVQAMAW--LGRVKESFNLLAVPI--------IIGAGIIVDML------------

2owpA

0.14

0.12

0.84

0.86

Env-PPAS

-GEVNQPDIVAQVQAAFVEYERALVEN--DIEANALHTPET--VRYGI--AEVQHGGEAIRAWRERCEPVPKSRKLHRTVVTTFGTDFATVSTEFTSDATP-------LLGRQQT--W--ARLSPADG-WKIVAAHVSLIAP----

5ezmA

0.08

1.00

0.84

MUSTER

AAHFNTLDMTLAGVMSCVLAFMLMGQHPDASVAARRGWMVACWAAMGVAILTKGLVGIALPGLVLVVYTLVTWGLWRLALGVVVMLVITVPWFYLVSVRNPEFPNFFFIHEHWQRRSGSVFYFLPLVIGGFLPWAGIFPKLWTAMR

4tq3A2

0.11

0.10

0.85

0.83

dPPAS

-----EVPIAIYPAAFFLAATFYIPTAVSDYEFDKKAGLKNTPVFFGPERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSEKLNVSPNLILT----------PFGIISALFIAYGFAVISV-------

(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=-1.76

Estimated TM-score = 0.50±0.15

Estimated RMSD = 8.5±4.5Å

Download Model 2

C-score=-2.30

Download Model 3

C-score=-2.23

Download Model 4

C-score=-4.36

Download Model 5

C-score=-3.18

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	4od4A	0.643	2.96	0.167	0.801
2	2d4uA	0.640	2.91	0.038	0.815
3	2b0hA	0.638	3.16	0.076	0.801
4	3dyjA	0.633	2.75	0.071	0.788
5	4k0dA	0.632	2.75	0.083	0.781
6	4z9hA	0.628	3.10	0.031	0.815
7	5ic0A2	0.628	2.49	0.042	0.753
8	1sziA	0.625	3.30	0.062	0.836
9	4ui9I	0.625	3.66	0.014	0.877
10	1oczC	0.622	3.20	0.099	0.801

(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	3	1v54P	CDL	Rep, Mult	12,16,19,127,130,131,135
2	0.08	3	1sqpC	CDL	Rep, Mult	17,57,60,61,64
3	0.05	2	3rj8A	ZN	Rep, Mult	29,30
4	0.05	2	2c11A	CU	Rep, Mult	7,27
5	0.03	1	1vykA	ZN	Rep, Mult	26,30,105
6	0.03	1	3gzmA	PNS	Rep, Mult	12,13
7	0.03	1	2iyxA	MG	Rep, Mult	49,52
8	0.03	1	2fkwA	BCL	Rep, Mult	5,12
9	0.03	1	3rbmD	B73	Rep, Mult	54,58
10	0.03	1	3atpA	SER	Rep, Mult	62,63,65,69
11	0.03	1	1ovrC	MN	Rep, Mult	31,35
12	0.03	1	1lghA	DET	Rep, Mult	67,74
13	0.03	1	1pp9P	HEM	Rep, Mult	18,19,22,23,24,25,56,59,63,66,85,86,89,90,92,113

	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	0.166	2ksfA	0.489	3.86	0.057	0.719	2.7.13.3	131
2	0.162	3eziA	0.521	3.06	0.117	0.699	2.7.13.3	NA
3	0.114	1tqgA	0.529	3.02	0.058	0.699	2.7.13.3	NA
4	0.067	3g4xA	0.551	3.01	0.047	0.712	1.15.1.1	65
5	0.060	2ewgA	0.549	4.11	0.068	0.815	2.5.1.10	NA
6	0.060	1kqfC	0.572	3.90	0.038	0.829	1.2.1.2	NA
7	0.060	3cxhN	0.589	3.44	0.089	0.794	1.10.2.2	18,70
8	0.060	1c3cA	0.553	4.08	0.075	0.884	4.3.2.2	NA
9	0.060	2dh4A	0.551	4.34	0.068	0.815	2.5.1.29	NA
10	0.060	3gm1B	0.565	3.17	0.103	0.774	2.7.10.2	NA
11	0.060	3lomA	0.550	4.37	0.059	0.822	2.5.1.10	NA
12	0.060	1q0mD	0.556	3.00	0.047	0.712	1.15.1.1	65
13	0.060	2f89F	0.550	4.13	0.076	0.808	2.5.1.1,2.5.1.10	NA
14	0.060	1rqiA	0.561	4.43	0.059	0.843	2.5.1.10	NA
15	0.060	1fpsA	0.544	4.23	0.061	0.808	2.5.1.1,2.5.1.10	NA
16	0.060	1k7wD	0.545	4.31	0.052	0.863	4.3.2.1	NA
17	0.060	3e04D	0.551	4.22	0.067	0.870	4.2.1.2	57
18	0.060	2z4yB	0.547	4.34	0.076	0.808	2.5.1.29	NA
19	0.060	2q80A	0.541	4.09	0.031	0.774	2.5.1.29,2.5.1.10,2.5.1.1	NA
20	0.060	1fftA	0.559	4.27	0.052	0.884	1.10.3.-	NA
21	0.060	3npkA	0.554	4.29	0.091	0.815	2.5.1.10	29,40
22	0.060	1dofA	0.553	4.07	0.075	0.884	4.3.2.2	NA
23	0.060	3i9wA	0.606	2.72	0.044	0.767	2.7.13.3	20,58

(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	0.19	0.597	3.39	0.10	0.82	4k0dB	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0046872
1	0.17	0.456	1.91	0.09	0.51	2v6yA	GO:0000166 GO:0005524
2	0.15	0.457	1.92	0.09	0.51	2w2uA	GO:0005524
3	0.13	0.632	3.13	0.08	0.79	2kvpA	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
4	0.13	0.582	3.28	0.04	0.80	1lihA	GO:0004871 GO:0004888 GO:0005886 GO:0006935 GO:0007165 GO:0016020 GO:0016021
5	0.08	0.640	2.91	0.04	0.82	2d4uA	GO:0004871 GO:0004888 GO:0005886 GO:0005887 GO:0006935 GO:0007165 GO:0016020 GO:0016021 GO:0043200 GO:0043424 GO:0048870
6	0.07	0.583	3.12	0.04	0.75	3dyjA	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	0.620	3.23	0.12	0.80	4tq6A	GO:0004659 GO:0016020 GO:0016021
8	0.07	0.593	3.49	0.04	0.82	2asrA	GO:0004871 GO:0004888 GO:0005886 GO:0005887 GO:0006935 GO:0007165 GO:0016020 GO:0016021 GO:0043424
9	0.07	0.632	3.02	0.06	0.79	3fyqA	GO:0001726 GO:0003779 GO:0005158 GO:0005178 GO:0005200 GO:0005856 GO:0005925 GO:0006909 GO:0007016 GO:0007155 GO:0007298 GO:0007390 GO:0007430 GO:0007475 GO:0007526 GO:0008360 GO:0016203 GO:0033627 GO:0035160 GO:0045214 GO:0045892 GO:0051015 GO:0060439 GO:0086042
10	0.07	0.594	3.71	0.08	0.82	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	0.07	0.599	3.05	0.08	0.76	2l10A	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
12	0.07	0.619	3.55	0.10	0.83	4tq4D	GO:0004659 GO:0016020 GO:0016021
13	0.07	0.643	2.96	0.17	0.80	4od4A	GO:0004659 GO:0016020 GO:0016021 GO:0016740
14	0.07	0.611	2.96	0.04	0.76	2l7nA	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
15	0.06	0.392	5.32	0.02	0.71	3smvA	GO:0008152 GO:0016787 GO:0019120
16	0.06	0.370	5.00	0.09	0.66	5e4yA	GO:0004414 GO:0005737 GO:0008652 GO:0009086 GO:0016740 GO:0016746
17	0.06	0.401	5.29	0.07	0.75	3tgrA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
18	0.06	0.378	5.41	0.04	0.74	5i9qA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
19	0.06	0.385	4.55	0.02	0.65	4og4A	GO:0000122 GO:0000165 GO:0000278 GO:0000400 GO:0000403 GO:0000784 GO:0000785 GO:0000790 GO:0001933 GO:0002076 GO:0003309 GO:0003677 GO:0003682 GO:0003690 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006281 GO:0006351 GO:0006355 GO:0006974 GO:0007420 GO:0008285 GO:0009411 GO:0010332 GO:0010812 GO:0016363 GO:0016568 GO:0018024 GO:0030511 GO:0030674 GO:0032092 GO:0032154 GO:0032925 GO:0034968 GO:0035097 GO:0043234 GO:0043433 GO:0044212 GO:0045668 GO:0045736 GO:0045786 GO:0045892 GO:0045944 GO:0046329 GO:0046697 GO:0047485 GO:0050680 GO:0051974 GO:0061469 GO:0070412 GO:0071333 GO:0071375 GO:0071559 GO:1902807 GO:1904837
20	0.06	0.384	4.42	0.07	0.63	2aexA	GO:0004109 GO:0005212 GO:0005737 GO:0005739 GO:0005743 GO:0005758 GO:0006779 GO:0006782 GO:0006783 GO:0010035 GO:0010039 GO:0010288 GO:0016020 GO:0016491 GO:0017085 GO:0042802 GO:0042803 GO:0046685 GO:0051597 GO:0055114

Consensus prediction of GO terms

Molecular Function	GO:0005524	GO:0038023	GO:0043169	GO:0004673
GO-Score	0.43	0.38	0.38	0.38
Biological Processes	GO:0035556	GO:0018202	GO:0044710	GO:0006468
GO-Score	0.38	0.38	0.38	0.38
Cellular Component	GO:0071944	GO:0031224
GO-Score	0.48	0.46

(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 Rv0470A

[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]