I-TASSER results

Input Sequence in FASTA format

>protein (149 residues)
MHAEGPPSVICIRLLVGLVFLSEGIQKFMYPDQLGPGRFERIGIPAATFFADLDGVVEIV
CGTLVLLGLLTRVAAVPLLIDMVGAIVLTKLRALQPGGFLGVEGFWGMAHAARTDLSMLL
GLIFLLWSGPGRWSLDRRLSKRATACGAR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MHAEGPPSVICIRLLVGLVFLSEGIQKFMYPDQLGPGRFERIGIPAATFFADLDGVVEIVCGTLVLLGLLTRVAAVPLLIDMVGAIVLTKLRALQPGGFLGVEGFWGMAHAARTDLSMLLGLIFLLWSGPGRWSLDRRLSKRATACGAR
Prediction	CCCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCEEEEHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCEHCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHCCCCCCCCC
Conf.Score	99888678999999999999999999986787775445644389966899999999999999999998778899999999999999999887655777777788544467557999999999999998898566889987566665679
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MHAEGPPSVICIRLLVGLVFLSEGIQKFMYPDQLGPGRFERIGIPAATFFADLDGVVEIVCGTLVLLGLLTRVAAVPLLIDMVGAIVLTKLRALQPGGFLGVEGFWGMAHAARTDLSMLLGLIFLLWSGPGRWSLDRRLSKRATACGAR
Prediction	76463410000113312310330131133323730122044241331333023103213312311331342333133113333311230213232444244441222232331122012111211123333320002203544556678
	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

CCCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCEEEEHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCEHCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHCCCCCCCCC
MHAEGPPSVICIRLLVGLVFLSEGIQKFMYPDQLGPGRFERIGIPAATFFADLDGVVEIVCGTLVLLGLLTRVAAVPLLIDMVGAIVLTKLRALQPGGFLGVEGFWGMAHAARTDLSMLLGLIFLLWSGPGRWSLDRRLSKRATACGAR

5awwG

0.19

0.09

0.47

1.38

dPPAS2

---------------------------------------------------------------------MDLLYTLVILFYLGVAGLLVYLVLVQAGDLMGGSADLFSARGVTGGLYRLTVILGVVFA---ALALVIGLWPR-------

2axtZ

0.11

0.05

0.42

1.32

dPPAS2

------------------------------------------------------------------MTILFQLALAALVILSFVMVIGVPVAYASPQDWDRSKQLIFLGSGLWIALVLVVGVLNFFVV---------------------

3jbrE

0.17

0.14

0.85

0.91

MUSTER

M-SPTEAPKVRVTLFCILVGIVLAMTAVVSDHWA--VLSEFYSI-SAAAISVFSLGFLIMGTICALMKRDYLLRPASMFYVFAGLCLFVSLEVMRQSVKRMIYYYWSFAACAAFVLLFLGGISLLLFSLPR------------------

5doqA3

0.16

0.14

0.88

0.78

dPPAS

--MNGYDPVLLSRILTELTLTVHIIYATI-----------GVGVPLMIAIAQWVGIRKNDMHYILLARRWTRGFVITVAVGVVTGTAIGLQLSLLWILRGYMKTAEGATTSAHVDTMLVLFCLLYIVLVIASATVLIRMFRRNP-----

5doqA3

0.16

0.14

0.86

0.88

wdPPAS

--MNGYDPVLLSRILTELTLTVHIIYATI-----------GVGV--PLMIAIAQWVGIRK-HYILLARRWTRGFVITVAVGVVTGTAIGLQLSLLLWILRGYMKAEGATTSAHVDTMLVLFCLLYIVLVIASATVLIRMFRRNP-----

5an8A

0.16

0.15

0.94

0.80

wMUSTER

PALAGNSMLLLGHILILLGGVYLLLGQLWYFWRRRLFIWI-------SFMDSYFEILFLLQALLTVLSQVLCFLAIEYLPLLVSSLVLGWLNLLYTRGFQHTGIYSVMQKVILRDLLRFLLVYLVFLFG--FAVALVSLSREPPYRSIL

5doqA3

0.20

0.16

0.83

0.85

wPPAS

M--NGYDPVLLSRILTELTLTVHIIYATI-----------GVGV--PLMIAIAQWVGIRK-----HYILLARRWTRGFVITVAVGVVTGTAIGLQLS-LWILRGYEGATTSAHVDTMLVLFCLLYIVLVIASATVLIRMFRRNP-----

2yevC

0.21

0.09

0.42

1.32

dPPAS2

--------------------------------------------------------------------------VYIALFALGAALVTLFFYLILNPRVLTTEG-------ETFDLRFVLFMLLLILLAAGTVALMLLIGKAHH-----

4hzuS

0.11

0.10

0.93

0.89

PPAS

MTKGSLKENTIAAVLIAMTVALSILVVIPIP--ATKGIV--LC--VGIYTSAILRMGLLVGGASGFLIDILTGYPVWCLFSLVIHGTQGLVVGWLLPRHHKGISLVTLLFGWPAGLASIFGNVVQVGFGA-TLSIVGPLTRLKPD----

1g6wD2

0.13

0.95

0.78

Env-PPAS

WSDD---LADQSQINAWLFFQTSGHAPMIG----QALHFRYHSQKIASAVERYTDEVRRVYGVVEMALAERREALVMELDTENAAAYSAGTTPMSQSRFFDYPVWLVGDKLTIADLAFVPWNNVVDRIGINIKIEFPEVYKWTKHMMRR

(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=-1.91

Estimated TM-score = 0.49±0.15

Estimated RMSD = 8.9±4.6Å

Download Model 2

C-score=-3.53

Download Model 3

C-score=-4.63

Download Model 4

C-score=-5.00

Download Model 5

C-score=-5.00

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	5doqA	0.774	1.90	0.168	0.879
2	2q13A	0.646	3.09	0.087	0.859
3	2ficB	0.645	3.68	0.058	0.893
4	3sogA	0.643	3.53	0.051	0.873
5	4avmA	0.631	3.72	0.043	0.886
6	4h8sA	0.631	3.38	0.044	0.873
7	1uruA	0.628	3.52	0.052	0.859
8	4fzsA	0.623	3.78	0.092	0.846
9	2d4cB	0.622	4.25	0.085	0.926
10	3g9gA	0.621	3.48	0.066	0.839

(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	0.17	9	3is8B	FE2	Rep, Mult	23,81,84,125,129
2	0.04	2	1jfpA	RET	Rep, Mult	61,65,68,69,72,143
3	0.04	2	2i37A	UUU	Rep, Mult	52,55,56,67,68
4	0.02	1	1vltA	ASP	Rep, Mult	138,142
5	0.02	1	2zt9G	III	Rep, Mult	70,78
6	0.02	1	1zww0	III	Rep, Mult	10,11,14,15,17,24,28,50,51,54,57,63,123,125,126,129,130,132,133,136,137,140,141
7	0.02	1	2qb0B	MN	Rep, Mult	23,37
8	0.02	1	3azrA	BGC	Rep, Mult	58,124,133
9	0.02	1	2pnqA	MG	Rep, Mult	54,55
10	0.02	1	2h5nA	MG	Rep, Mult	19,23,27
11	0.02	1	2h2sA	SEK	Rep, Mult	91,93,118
12	0.02	1	3pyoF	MG	Rep, Mult	85,90
13	0.02	1	1c66A	AR	Rep, Mult	134,135
14	0.02	1	2wse1	CLA	Rep, Mult	74,84
15	0.02	1	1h2rL	NFE	Rep, Mult	26,33,40,44,70,75
16	0.02	1	1vsgA	UUU	Rep, Mult	15,18,19,22,25,84,123

	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	0.153	2h8aA	0.504	2.78	0.124	0.638	2.5.1.18	27,47,78,139
2	0.060	1i0aA	0.569	3.80	0.076	0.839	4.3.2.1	NA
3	0.060	1w07B	0.518	4.44	0.061	0.792	1.3.3.6	NA
4	0.060	1is2A	0.520	3.79	0.089	0.758	1.3.3.6	19
5	0.060	2frvD	0.549	4.02	0.091	0.805	1.12.2.1	NA
6	0.060	2fonB	0.524	4.32	0.053	0.792	1.3.3.6	NA
7	0.060	3czoB	0.569	3.64	0.053	0.805	4.3.1.3	NA
8	0.060	1vdkA	0.535	4.22	0.068	0.839	4.2.1.2	63
9	0.060	1k62B	0.581	3.89	0.068	0.852	4.3.2.1	NA
10	0.060	1f1oA	0.541	4.45	0.053	0.846	4.3.2.2	NA
11	0.060	1eulA	0.502	4.66	0.023	0.812	3.6.3.8	52
12	0.060	2z1qB	0.536	3.96	0.078	0.799	1.3.99.3	NA
13	0.060	2nyfA	0.569	3.58	0.045	0.805	4.3.1.5	66
14	0.060	1h2rL	0.554	3.93	0.122	0.805	1.12.2.1	NA
15	0.060	3no9A	0.541	4.21	0.076	0.832	4.2.1.2	NA
16	0.060	2bl2A	0.521	4.20	0.075	0.792	3.6.3.14	30,87
17	0.060	1yisA	0.560	4.21	0.063	0.839	4.3.2.2	NA
18	0.060	3e04D	0.540	4.16	0.038	0.826	4.2.1.2	93
19	0.060	1dofA	0.523	4.42	0.031	0.832	4.3.2.2	NA
20	0.060	2e9fB	0.595	3.84	0.074	0.866	4.3.2.1	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	0.18	0.639	3.55	0.05	0.88	4atmA	GO:0005086 GO:0005543 GO:0005737 GO:0005802 GO:0005856 GO:0006897 GO:0007268 GO:0008021 GO:0015629 GO:0016020 GO:0030054 GO:0030672 GO:0031256 GO:0031410 GO:0043547 GO:0045202
1	0.16	0.774	1.90	0.17	0.88	5doqA	GO:0016020 GO:0016021
2	0.15	0.512	4.58	0.05	0.85	1uruA	GO:0005543 GO:0005737 GO:0005829 GO:0005886 GO:0006887 GO:0006897 GO:0006937 GO:0007269 GO:0008104 GO:0032154 GO:0042052 GO:0045202 GO:0045313 GO:0048488 GO:0098793
3	0.15	0.531	3.88	0.05	0.80	4p1wC	GO:0000045 GO:0000407 GO:0000422 GO:0005634 GO:0005829 GO:0006914 GO:0030242 GO:0030295 GO:0032147 GO:0032947 GO:0034727 GO:0044732 GO:0044805
4	0.12	0.631	3.72	0.04	0.89	4avmA	GO:0001891 GO:0002102 GO:0005543 GO:0005737 GO:0005886 GO:0005938 GO:0006911 GO:0016020 GO:0030054 GO:0042995 GO:0060326 GO:0071800 GO:0097320
5	0.07	0.544	3.79	0.05	0.81	4ckgA	GO:0005096 GO:0005768 GO:0006810 GO:0015031 GO:0016020 GO:0043547 GO:0046872 GO:0055038
6	0.07	0.645	3.68	0.06	0.89	2ficB	GO:0005634 GO:0005737 GO:0006897 GO:0006997 GO:0007275 GO:0008283 GO:0015629 GO:0016020 GO:0016032 GO:0030018 GO:0030100 GO:0030154 GO:0030315 GO:0030424 GO:0031674 GO:0033268 GO:0042692 GO:0042802 GO:0043065 GO:0043194 GO:0045664 GO:0048156 GO:0048711 GO:0051015 GO:0060987 GO:0060988 GO:0070063 GO:0071156
7	0.07	0.589	3.65	0.08	0.84	1tj7A	GO:0003824 GO:0004056 GO:0005737 GO:0005829 GO:0006526 GO:0008652 GO:0016829 GO:0042450 GO:0051262
8	0.07	0.631	3.41	0.06	0.87	4h8sC	GO:0005634 GO:0005737 GO:0005768 GO:0007049 GO:0007165 GO:0008283 GO:0010008 GO:0016020 GO:0016581 GO:0031901 GO:0070062
9	0.07	0.410	4.95	0.03	0.68	4rs3A	GO:0005886 GO:0006810 GO:0008643 GO:0016020 GO:0030246 GO:0071322
10	0.07	0.448	4.69	0.01	0.70	4wsrD	GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0019065 GO:0020002 GO:0033644 GO:0039654 GO:0039663 GO:0046718 GO:0046789 GO:0055036 GO:0075509 GO:0075512
11	0.06	0.646	3.09	0.09	0.86	2q13A	GO:0005634 GO:0005737 GO:0005768 GO:0005829 GO:0007049 GO:0007165 GO:0008283 GO:0008286 GO:0010008 GO:0012506 GO:0016020 GO:0016581 GO:0031901 GO:0042802 GO:0043422 GO:0046324 GO:0070062 GO:0090003 GO:0097192
12	0.06	0.430	4.71	0.04	0.73	4whjA	GO:0000166 GO:0002376 GO:0003924 GO:0005525 GO:0005634 GO:0005643 GO:0005737 GO:0005829 GO:0006810 GO:0006952 GO:0009615 GO:0015031 GO:0035455 GO:0045087 GO:0046822 GO:0051028 GO:0051607 GO:0051726 GO:0060337
13	0.06	0.354	4.91	0.02	0.60	3vlnA	GO:0004364 GO:0005604 GO:0005737 GO:0005829 GO:0006749 GO:0008152 GO:0010880 GO:0010881 GO:0014810 GO:0016491 GO:0016740 GO:0019852 GO:0019853 GO:0030424 GO:0031965 GO:0032259 GO:0042178 GO:0043209 GO:0044297 GO:0045174 GO:0050610 GO:0055114 GO:0060315 GO:0060316 GO:0070062 GO:0071243 GO:0098869 GO:1901687
14	0.06	0.356	4.89	0.08	0.59	2q5lA	GO:0000287 GO:0003824 GO:0009851 GO:0016829 GO:0016831 GO:0030976 GO:0046872 GO:0047434
15	0.06	0.347	5.15	0.04	0.66	5hhmA	GO:0000139 GO:0001916 GO:0002376 GO:0002474 GO:0002479 GO:0002480 GO:0002486 GO:0002726 GO:0005102 GO:0005783 GO:0005794 GO:0005797 GO:0005886 GO:0006955 GO:0009986 GO:0012507 GO:0016020 GO:0016021 GO:0016032 GO:0019731 GO:0019882 GO:0019885 GO:0030670 GO:0030881 GO:0031901 GO:0032729 GO:0042605 GO:0042608 GO:0042612 GO:0044822 GO:0046977 GO:0050690 GO:0050776 GO:0050830 GO:0060333 GO:0060337 GO:0070971 GO:0071556 GO:2000566 GO:2000568 GO:2001187
16	0.06	0.353	5.38	0.04	0.68	4hwzA	GO:0000139 GO:0002376 GO:0002474 GO:0002479 GO:0002480 GO:0005783 GO:0005794 GO:0005886 GO:0006955 GO:0009986 GO:0012507 GO:0016020 GO:0016021 GO:0016032 GO:0019882 GO:0030670 GO:0030881 GO:0031901 GO:0042605 GO:0042612 GO:0044822 GO:0050776 GO:0060333 GO:0060337 GO:0071556
17	0.06	0.367	4.81	0.06	0.58	2bckA	GO:0000139 GO:0002376 GO:0002474 GO:0002479 GO:0002480 GO:0005783 GO:0005794 GO:0005886 GO:0006955 GO:0009986 GO:0012507 GO:0016020 GO:0016021 GO:0016032 GO:0019882 GO:0030670 GO:0030881 GO:0031901 GO:0042270 GO:0042605 GO:0042612 GO:0046977 GO:0050776 GO:0060333 GO:0060337 GO:0070062 GO:0071556
18	0.06	0.352	3.83	0.02	0.50	3fhnA	GO:0005783 GO:0005789 GO:0006810 GO:0006890 GO:0015031 GO:0016020 GO:0016192 GO:0048193 GO:0070939

Consensus prediction of GO terms

Molecular Function	GO:0005543	GO:0005085
GO-Score	0.38	0.36
Biological Processes	GO:0051345	GO:0098916	GO:0043087	GO:0006897
GO-Score	0.36	0.36	0.36	0.30
Cellular Component	GO:0099501	GO:0031252	GO:0098791	GO:0044459	GO:0098793	GO:0043232	GO:0070382
GO-Score	0.36	0.36	0.36	0.36	0.36	0.36	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 Rv3486

[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]