I-TASSER results

Input Sequence in FASTA format

>protein (103 residues)
MIELSYAPDVAGRRSNWPKGSGVNTWTAIRWTFAEDSPYVGTGLERMASDTHGGGGGRPV
TPPPPGMHHLGCSRGVLLISSQRDAGHKTCDPAAGGTLTSVLT

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MIELSYAPDVAGRRSNWPKGSGVNTWTAIRWTFAEDSPYVGTGLERMASDTHGGGGGRPVTPPPPGMHHLGCSRGVLLISSQRDAGHKTCDPAAGGTLTSVLT
Prediction	CCEHCCCCCCCCCCCCCCCCCCCCCEEEEEEEHCCCCCCCCCCHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEHCCCCCCCCCCCCCCCCEEEHCC
Conf.Score	9654567777776678888888764578888764789877765777665567888988899999986555667647998645677776667777874555559
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MIELSYAPDVAGRRSNWPKGSGVNTWTAIRWTFAEDSPYVGTGLERMASDTHGGGGGRPVTPPPPGMHHLGCSRGVLLISSQRDAGHKTCDPAAGGTLTSVLT
Prediction	7342532452344456145454243221031323553422233154225444434444424444433332314311110234463445414443434134337
	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

CCEHCCCCCCCCCCCCCCCCCCCCCEEEEEEEHCCCCCCCCCCHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEHCCCCCCCCCCCCCCCCEEEHCC
MIELSYAPDVAGRRSNWPKGSGVNTWTAIRWTFAEDSPYVGTGLERMASDTHGGGGGRPVTPPPPGMHHLGCSRGVLLISSQRDAGHKTCDPAAGGTLTSVLT

4o9dB1

0.22

0.19

0.87

0.67

MUSTER

--ESHYKLNQVGEKE-------YSTISDLCFSKGNLFLYTGDNAVKV--DMEGNLCGIFNAPTDY-IHKLALSDDLLAVACKNGYGY-STDNSTGEILTSANL

3l5hA4

0.15

0.14

0.88

0.63

dPPAS

NLSVINSEELSSILTNPSIKSVIILKYNIQYRTKDASTWSQIPPE----DTASTRSSFTVQDLKPF------TEYVFRIRCMKEDGKGY--WSDWSEEASGIT

2jvaA

0.26

0.18

0.70

0.59

wdPPAS

MLVIS--NNVH--RAQGAGGQNVNK-SAMHLRFDINASSLPPFKERLLA------NDSRIT-----------SDGVIVLKAQQ---YRT---DA---LSELIV

2cn2A4

0.22

0.17

0.76

0.65

wMUSTER

RLAIDNDNRILGTRC----GNGLVTWSKV-----ESFPNPGIGVVWVVFDKSSSTPGNP-------------TKTIYVGVADKNESYRSTD--GGVTWKAV-P

2ebsB6

0.31

0.22

0.73

0.52

wPPAS

NGELAVNPNEMGTRTEW-K-RA-KTWTNV--TSIPDAFTNGIGYTSVIFD--------PERN------------GTIYASATAPQGYVTHD--GGVSWEPV-A

2cn2A4

0.25

0.17

0.69

0.64

dPPAS2

-----------GERND-NRGNGLVTWSKV-----ESFPNPGTGVVWVVFDKSSSTPGNP-------------TKTIYVGVADKNESYRSTD--GGVTWKAVPG

2cn2A4

0.19

0.15

0.77

0.63

PPAS

RLAID--NRILGTRC----GNGLVTWSKV-ESFPNPGTI--IGVVWVVFDKSSSTPGNP-------------TKTIYVGVADKNESYRSTD--GGVTWKAVPG

2jvaA

0.21

0.17

0.83

0.94

Env-PPAS

MLVISHLPDLTAIRAQGAGGQNVNVSSAMHLRFDINASSLPPFYKERLLALN----DSRIT-----------SDGVIVLKAQRTQ-EQNRA-DALLRLSELIV

4yfcB1

0.16

0.15

0.90

0.67

MUSTER

CTDWSVDI----KKYQVLVGE------PVRIKCALFYGYIRTNYSLAQSAGLSSGPGDFEEPIAFDGSRMSKEEDSIWFRLLQDSGLYACNSTYCMKVSISLT

5fzpA3

0.16

0.96

0.62

dPPAS

----TGLSATAGGKSNLVSPADRNVVYALGIDLVEAAPNSGAEGRHLYRSTDGGRTYTRIVDDTPDPSPVDPNVLYFEYGTYFQAYGTDLDARTGKVGKTHNA

(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=-3.96

Estimated TM-score = 0.29±0.09

Estimated RMSD = 13.1±4.1Å

Download Model 2

C-score=-4.75

Download Model 3

C-score=-4.71

Download Model 4

C-score=-5.00

Download Model 5

C-score=-4.28

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	2elcA	0.469	4.10	0.090	0.796
2	1kgzB2	0.468	4.04	0.082	0.796
3	1o17D	0.463	3.75	0.071	0.767
4	1m4vB	0.461	3.62	0.049	0.748
5	1v1oA	0.454	3.56	0.074	0.738
6	3dwkC2	0.454	4.52	0.032	0.796
7	3sluA	0.446	3.86	0.062	0.748
8	1bxtB	0.445	4.27	0.035	0.767
9	1l0xB	0.444	4.23	0.011	0.767
10	1eu3A	0.443	3.72	0.074	0.748

(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	0.06	3	1w57A	ZN	Rep, Mult	50,52,68,69
2	0.06	3	4mp8A	MLI	Rep, Mult	46,78,85,86
3	0.04	2	2d2mB	OXY	Rep, Mult	17,78
4	0.04	2	2a69L	MG	Rep, Mult	29,30
5	0.04	2	2r61A	UUU	Rep, Mult	7,10,13,45,46
6	0.02	1	3o32B	FE	Rep, Mult	68,69
7	0.02	1	1eucA	PO4	Rep, Mult	21,22,23,69
8	0.02	1	3qo6C	III	Rep, Mult	16,18,20,21,27,28,29,33
9	0.02	1	4ewlB	GOL	Rep, Mult	94,95,96
10	0.02	1	3pyo2	MG	Rep, Mult	32,39
11	0.02	1	2bsq6	III	Rep, Mult	4,5,6,7,8,11,18,19,20,22,23
12	0.02	1	2iwfA	NA	Rep, Mult	31,97,98
13	0.02	1	2g77A	AF3	Rep, Mult	30,75
14	0.02	1	3agjA	MG	Rep, Mult	1,103
15	0.02	1	5axhB	GLC	Rep, Mult	36,100
16	0.02	1	1zykA	BE2	Rep, Mult	40,41,79,81
17	0.02	1	2fmdA	MN	Rep, Mult	35,36,50,52
18	0.02	1	2gvqC	BE2	Rep, Mult	81,87,88

	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	2awnA	0.270	5.54	0.103	0.641	3.6.3.19	42
2	0.060	1ftaA	0.410	4.30	0.022	0.757	3.1.3.11	NA
3	0.060	1sg3A	0.427	3.99	0.110	0.728	3.5.3.4	18
4	0.060	1thgA	0.425	4.39	0.023	0.738	3.1.1.3	NA
5	0.060	2awnB	0.413	4.13	0.012	0.718	3.6.3.19	45
6	0.060	1ffuB	0.372	5.01	0.075	0.757	1.2.99.2	NA
7	0.060	3gqbA	0.343	4.70	0.078	0.689	3.6.3.14	NA
8	0.060	1xp4A	0.413	4.06	0.093	0.709	3.4.16.4	44,61
9	0.060	1vquA	0.440	4.18	0.091	0.786	2.4.2.18	12
10	0.060	2a8iA	0.426	4.27	0.012	0.748	3.4.25.-	NA
11	0.060	1kgzB	0.464	4.06	0.089	0.806	2.4.2.18	NA
12	0.060	1cm0A	0.397	3.92	0.051	0.680	2.3.1.48	NA
13	0.060	3hwoA	0.430	4.45	0.054	0.786	5.4.4.2	7
14	0.060	1aklA	0.412	4.57	0.063	0.767	3.4.24.40	NA
15	0.060	1gqtB	0.398	4.75	0.036	0.767	2.7.1.15	NA
16	0.060	1smnA	0.430	4.37	0.053	0.777	3.1.30.2	NA
17	0.060	2a8jB	0.415	4.11	0.057	0.728	3.4.25.-	96
18	0.060	2r60A	0.412	4.65	0.040	0.748	2.4.1.14	83
19	0.060	2elcD	0.465	4.16	0.070	0.796	2.4.2.18	5,34,71

(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	0.07	0.464	4.06	0.09	0.81	1kgzB	GO:0000162 GO:0000287 GO:0004048 GO:0008152 GO:0008652 GO:0009073 GO:0016740 GO:0016757 GO:0046872
1	0.06	0.441	4.04	0.09	0.78	1vquA	GO:0000162 GO:0000287 GO:0004048 GO:0008152 GO:0008652 GO:0009073 GO:0016740 GO:0016757 GO:0046872
2	0.06	0.315	4.60	0.04	0.58	4muoA	GO:0003677 GO:0003723 GO:0005829 GO:0008152 GO:0016740 GO:0016757
3	0.06	0.461	4.06	0.06	0.80	2gvqD	GO:0000162 GO:0000287 GO:0003824 GO:0004048 GO:0005829 GO:0008152 GO:0008652 GO:0009073 GO:0016740 GO:0016757 GO:0046872
4	0.06	0.358	4.70	0.03	0.70	5c2kA	GO:0000166 GO:0000281 GO:0000915 GO:0001669 GO:0003924 GO:0005096 GO:0005525 GO:0005547 GO:0005634 GO:0005654 GO:0005737 GO:0005768 GO:0005789 GO:0005819 GO:0005829 GO:0005856 GO:0005874 GO:0005886 GO:0005925 GO:0005938 GO:0006810 GO:0006811 GO:0006890 GO:0007018 GO:0007049 GO:0007165 GO:0007179 GO:0007264 GO:0007266 GO:0007275 GO:0007283 GO:0007405 GO:0008017 GO:0008272 GO:0008289 GO:0009790 GO:0016020 GO:0016032 GO:0016477 GO:0017022 GO:0019886 GO:0019901 GO:0021762 GO:0030027 GO:0030036 GO:0030054 GO:0030154 GO:0030168 GO:0030334 GO:0030496 GO:0031234 GO:0031410 GO:0031532 GO:0031982 GO:0032154 GO:0032467 GO:0032956 GO:0033688 GO:0035385 GO:0035556 GO:0036089 GO:0038027 GO:0042346 GO:0042995 GO:0043014 GO:0043015 GO:0043123 GO:0043149 GO:0043296 GO:0043297 GO:0043542 GO:0043547 GO:0043931 GO:0044319 GO:0045666 GO:0046872 GO:0048010 GO:0048013 GO:0048015 GO:0048487 GO:0050771 GO:0050772 GO:0050919 GO:0051056 GO:0051233 GO:0051256 GO:0051301 GO:0051496 GO:0051988 GO:0060071 GO:0060193 GO:0061383 GO:0070062 GO:0071902 GO:0071944 GO:0072686 GO:0090051 GO:0090307 GO:0097149 GO:0097498 GO:1902766 GO:1903673 GO:2000145
5	0.06	0.335	5.05	0.06	0.70	4pxdA	GO:0000256 GO:0006144 GO:0008152 GO:0009442 GO:0016787 GO:0016813 GO:0030145 GO:0042803 GO:0046872 GO:0047652
6	0.06	0.421	3.90	0.10	0.73	4hkmB	GO:0000162 GO:0000287 GO:0003824 GO:0004048 GO:0005829 GO:0008152 GO:0008652 GO:0009073 GO:0016740 GO:0016757 GO:0046872
7	0.06	0.315	5.17	0.04	0.64	2wk5A	GO:0000002 GO:0001525 GO:0004645 GO:0005161 GO:0005829 GO:0006206 GO:0006213 GO:0006220 GO:0006260 GO:0006935 GO:0007275 GO:0008083 GO:0008152 GO:0009032 GO:0016154 GO:0016740 GO:0016757 GO:0016763 GO:0030154 GO:0043097 GO:0046135
8	0.06	0.328	4.69	0.04	0.65	5c2lA	GO:0000162 GO:0000287 GO:0003824 GO:0004048 GO:0005576 GO:0005829 GO:0005886 GO:0008152 GO:0008652 GO:0009073 GO:0016740 GO:0016757 GO:0040007 GO:0046872
9	0.06	0.301	4.60	0.06	0.57	3kuqA	GO:0001843 GO:0003007 GO:0005096 GO:0005634 GO:0005737 GO:0005829 GO:0005901 GO:0005925 GO:0006915 GO:0006919 GO:0007165 GO:0008285 GO:0008289 GO:0008360 GO:0016020 GO:0021575 GO:0030036 GO:0030054 GO:0030336 GO:0030864 GO:0030900 GO:0032587 GO:0032956 GO:0035023 GO:0035024 GO:0035307 GO:0042169 GO:0043547 GO:0048041 GO:0051056 GO:0051497 GO:0051895 GO:1900119
10	0.06	0.346	4.71	0.01	0.66	4ga5A	GO:0003824 GO:0004645 GO:0005829 GO:0006196 GO:0006206 GO:0006213 GO:0006220 GO:0008152 GO:0009032 GO:0016208 GO:0016740 GO:0016757 GO:0016763 GO:0042301 GO:0046125
11	0.06	0.364	4.49	0.07	0.63	2dsjA	GO:0004645 GO:0006206 GO:0006213 GO:0008152 GO:0016154 GO:0016740 GO:0016757 GO:0016763
12	0.06	0.467	3.81	0.08	0.79	4gtnA	GO:0000162 GO:0000287 GO:0004048 GO:0008152 GO:0008652 GO:0009073 GO:0016740 GO:0016757 GO:0046872
13	0.06	0.254	4.69	0.00	0.50	3rg1C	GO:0031666
14	0.06	0.292	4.61	0.06	0.56	2izpA	GO:0005576 GO:0009405
15	0.06	0.261	5.37	0.09	0.58	3t6qC	GO:0002376 GO:0005576 GO:0005615 GO:0006954 GO:0031666 GO:0045087
16	0.06	0.469	4.10	0.09	0.80	2elcA	GO:0000162 GO:0000287 GO:0004048 GO:0008152 GO:0008652 GO:0009073 GO:0016740 GO:0016757 GO:0046872
17	0.06	0.328	4.39	0.00	0.58	1brwA	GO:0004645 GO:0006206 GO:0006213 GO:0008152 GO:0016154 GO:0016740 GO:0016757 GO:0016763 GO:0046872
18	0.06	0.263	4.39	0.05	0.49	2mr7A	GO:0003824 GO:0008152 GO:0009058 GO:0016788 GO:0016874 GO:0031177

Consensus prediction of GO terms

Molecular Function	GO:0043169	GO:0016763
GO-Score	0.47	0.36
Biological Processes	GO:0046394	GO:1901607	GO:0006568	GO:0046219	GO:0006520
GO-Score	0.36	0.36	0.36	0.36	0.36
Cellular Component	GO:0044444
GO-Score	0.36

(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 Rv2929

[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]