I-TASSER results

Input Sequence in FASTA format

>protein (127 residues)
MILTGAFLADAAAAVDNKLNVQGGVLSRFAVGPDRLARFVLVVLTQAEPDSSDRDITVEM
RPPTDDEPIRLNFEAPEAAVAEFPGFAFFEIQLRLPVNGRWVLVVTGGTGAISLPVLVSD
MPATIGF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MILTGAFLADAAAAVDNKLNVQGGVLSRFAVGPDRLARFVLVVLTQAEPDSSDRDITVEMRPPTDDEPIRLNFEAPEAAVAEFPGFAFFEIQLRLPVNGRWVLVVTGGTGAISLPVLVSDMPATIGF
Prediction	CCCEHHHHHHHHHHHCCEEEEHCCCEEEEHCCHHHHHHHHHHHHHHCCCCCCCCCEEEEEEHCCCCCCEEEHCCCCCCCCCCCCCEEEEEEEEHCCCCCEEEEEEEHCCCEEEEEEEHCCCCCCCCC
Conf.Score	9543676666665546857876674667765867899999988752799999996799999779998656656788545445675688887766578987999999789679987775467754589
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MILTGAFLADAAAAVDNKLNVQGGVLSRFAVGPDRLARFVLVVLTQAEPDSSDRDITVEMRPPTDDEPIRLNFEAPEAAVAEFPGFAFFEIQLRLPVNGRWVLVVTGGTGAISLPVLVSDMPATIGF
Prediction	4423113224224344540413110123142446311300000002145757544240403143764434361513442234422322250515141523010001144441313130352366368
	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

CCCEHHHHHHHHHHHCCEEEEHCCCEEEEHCCHHHHHHHHHHHHHHCCCCCCCCCEEEEEEHCCCCCCEEEHCCCCCCCCCCCCCEEEEEEEEHCCCCCEEEEEEEHCCCEEEEEEEHCCCCCCCCC
MILTGAFLADAAAAVDNKLNVQGGVLSRFAVGPDRLARFVLVVLTQAEPDSSDRDITVEMRPPTDDEPIRLNFEAPEAAVAEFPGFAFFEIQLRLPVNGRWVLVVTGGTGAISLPVLVSDMPATIGF

4csqA

0.21

0.18

0.87

0.78

MUSTER

HMTTQRYLLDELETAD-MLEIDGLHAWRFELNENLLDQADLAAEADQPFASEDWVLAVESLD--GRTRREWRFS-YNAVMEA-----------EPQADGE-SWRLTTGEGAYQLRCLGAVSASGEDE

4csqA

0.22

0.19

0.87

0.71

dPPAS

HMTTQRYLLDELETAD-MLEIDGLHAWRFELNENLLDQADLAAEADQPFASEDWVLAVESLDGRTRREWRFSYNAVMEAEPQADGE---------------SWRLTTGEGAYQLRCLGAVSASGEDE

5b68A1

0.14

0.10

0.74

0.73

wdPPAS

---NDDAIQRQIALFHDR------------LPP-------SVVAVEGDEL-DGSPADVHIE--EDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDGWHKLHLKSNERSAECGLIIT--------

4csqA

0.21

0.18

0.87

0.80

wMUSTER

HMTTQRYLLDELETAD-MLEIDGLHAWRFELNENLLDQADLAAEADQPFASEDWVLAVESLD--GRTRREWRFS-YNAVMEA-----------EPQADGE-SWRLTTGEGAYQLRCLGAVSASGEDE

2diaA

0.20

0.16

0.79

0.80

wPPAS

----GSG---SSGPFDSKVVASGG-LEHGKVG--EAGLLS--VDCEAGPGA----LGLEAVSDSGTKAEVSIQNNKD-------G--TYAVTYVPLTAGMYTLTMKYGGELVF-PARVKDTSPSSG-

5b68A1

0.15

0.12

0.77

0.96

dPPAS2

---NDDAIQRQIALF-----------------HDREFTRPLVVAVEGDELHDGSPADVHIEL-EDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDGWHKLHLKSNERSAECGLIIT--------

5b68A1

0.14

0.10

0.76

0.86

PPAS

---NDDAIQRQIALFH----------------DREFTRPL-VVAVEGDELVDGSPADVHIE---DGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDGWHKLHLKSNERSAECGLIIT--------

5b68A1

0.13

0.10

0.78

0.81

Env-PPAS

---NDDAIQRQIALFH----------------DREFTRPLSVVAVEGDELVDGSPADVHIELE-DGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDGWHKLHLKSNERSAECGLIIT--------

3j4uH

0.15

0.14

0.95

0.74

MUSTER

MII--LQVSDGQAVTASAASTDVIDFGQANPNTGMDDRSKMVITVDESADAGAATVTFSVQDSADNATFADVAATGAIGKANAAGK---QVVIPMPTKLRVYYTVATGPGKFSAQVVT-GIQQNVAY

4uicA3

0.14

0.10

0.74

0.69

dPPAS

-------VLETIAVDSTGVSVAKGQKATFK------------VTLKDQYGNKFTG-NVNVTSDKTETATVSV-------SNSGIGQSEYTVTVNGVAEGSTTITIKSGTKEVKVPVNVVAG------

(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=-2.30

Estimated TM-score = 0.44±0.14

Estimated RMSD = 9.4±4.6Å

Download Model 2

C-score=-2.93

Download Model 3

C-score=-3.99

Download Model 4

C-score=-2.43

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	4yn2A	0.568	4.06	0.067	0.882
2	4ow5A	0.567	4.09	0.092	0.882
3	4opbA	0.567	3.74	0.036	0.882
4	1cf1C	0.562	4.03	0.052	0.858
5	3ujzA	0.562	3.85	0.111	0.835
6	2yetA	0.555	3.93	0.080	0.819
7	1sujA	0.555	4.06	0.089	0.858
8	4eisA	0.552	3.98	0.079	0.811
9	4divA1	0.550	3.58	0.028	0.811
10	3j2uK	0.549	3.87	0.026	0.850

(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	0.15	10	2q2yA	MKR	Rep, Mult	29,30,31,41,60,93,94,96
2	0.13	9	5th2C	III	Rep, Mult	21,26,61,62,63,65,66,101,102,104,113,115
3	0.03	2	1lfiA	UUU	Rep, Mult	95,98
4	0.03	2	1ii6A	ADP	Rep, Mult	44,45,46,47,48,49
5	0.01	1	1kv3A	GDP	Rep, Mult	18,113,115,116
6	0.01	1	1wmdA	CA	Rep, Mult	55,56,57,82,89
7	0.01	1	3zybB	III	Rep, Mult	74,76
8	0.01	1	3dr2B	CA	Rep, Mult	6,7,24
9	0.01	1	2xaeB	2XA	Rep, Mult	60,93,97
10	0.01	1	3nteA	FE	Rep, Mult	17,20
11	0.01	1	3h7yB	FE	Rep, Mult	77,88
12	0.01	1	5hpmC	CY3	Rep, Mult	25,115
13	0.01	1	1zshA	IHP	Rep, Mult	61,71,103,105
14	0.01	1	1llrD	UUU	Rep, Mult	99,100
15	0.01	1	1d7bA	HEM	Rep, Mult	63,66

	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	1j0kA	0.533	3.52	0.050	0.772	3.2.1.135	45
2	0.060	3gm8A	0.501	4.22	0.057	0.740	3.2.1.-	NA
3	0.060	2vtcA	0.516	4.26	0.051	0.843	3.2.1.4	NA
4	0.060	2b3rB	0.455	3.91	0.074	0.693	2.7.1.154	NA
5	0.060	1hyoB	0.434	5.06	0.058	0.795	3.7.1.2	NA
6	0.060	1ut9A	0.514	3.82	0.030	0.772	3.2.1.4	NA
7	0.060	1bvzA	0.525	3.53	0.098	0.779	3.2.1.135	41
8	0.060	1clcA	0.497	3.48	0.056	0.717	3.2.1.4	NA
9	0.060	2zxcA	0.473	4.19	0.062	0.795	3.5.1.23	NA
10	0.060	1g0dA	0.472	3.93	0.076	0.717	2.3.2.13	NA
11	0.060	1kbpA	0.519	4.22	0.073	0.795	3.1.3.2	NA
12	0.060	1bhgA	0.493	4.01	0.115	0.724	3.2.1.31	NA
13	0.060	2jlpD	0.477	4.39	0.105	0.803	1.15.1.1	NA
14	0.060	1i82A	0.499	4.23	0.048	0.819	3.2.1.8	NA
15	0.060	1xzwB	0.491	3.96	0.071	0.756	3.1.3.2	NA
16	0.060	3fn9C	0.519	3.69	0.050	0.787	3.2.1.23	NA
17	0.060	2je8B	0.490	4.24	0.027	0.779	3.2.1.25	74
18	0.060	1qhoA	0.488	4.09	0.069	0.756	3.2.1.133	120
19	0.060	1soxA	0.506	4.02	0.080	0.787	1.8.3.1	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	0.10	0.521	4.04	0.10	0.81	4oy6A	GO:0046872
1	0.07	0.545	4.20	0.12	0.90	4oy7A	GO:0004553 GO:0005975 GO:0030246 GO:0030247 GO:0046872
2	0.07	0.567	3.74	0.04	0.88	4opbA	GO:0016020 GO:0016021 GO:0046872
3	0.07	0.562	4.03	0.05	0.86	1cf1C	GO:0001750 GO:0001917 GO:0002046 GO:0005829 GO:0007165 GO:0007601 GO:0022400 GO:0050896 GO:0051219
4	0.07	0.545	4.13	0.12	0.85	3p2dA	GO:0002092 GO:0005634 GO:0005737 GO:0005886 GO:0005905 GO:0006810 GO:0007165 GO:0009968 GO:0015031 GO:0016020 GO:0016023 GO:0030139 GO:0031410
5	0.07	0.547	4.19	0.10	0.85	4jqiA	GO:0000187 GO:0000785 GO:0001664 GO:0001933 GO:0001934 GO:0002031 GO:0002032 GO:0002092 GO:0005096 GO:0005159 GO:0005622 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0005905 GO:0006351 GO:0006355 GO:0006366 GO:0006810 GO:0006897 GO:0006915 GO:0007165 GO:0007186 GO:0007188 GO:0007602 GO:0008134 GO:0008277 GO:0009968 GO:0014069 GO:0015031 GO:0016020 GO:0016023 GO:0016323 GO:0016567 GO:0019233 GO:0030276 GO:0030331 GO:0030817 GO:0030820 GO:0031143 GO:0031397 GO:0031398 GO:0031410 GO:0031434 GO:0031625 GO:0031691 GO:0031692 GO:0031701 GO:0031762 GO:0031896 GO:0032088 GO:0032092 GO:0032715 GO:0032717 GO:0033138 GO:0034260 GO:0034393 GO:0035025 GO:0035066 GO:0035612 GO:0035615 GO:0035774 GO:0042493 GO:0042699 GO:0042995 GO:0043027 GO:0043149 GO:0043154 GO:0043161 GO:0043197 GO:0043280 GO:0043547 GO:0044212 GO:0044325 GO:0045211 GO:0045309 GO:0045944 GO:0050975 GO:0051219 GO:0070373 GO:0070374 GO:0090240
6	0.07	0.532	4.07	0.07	0.83	5dgyA	GO:0000139 GO:0001523 GO:0001750 GO:0001917 GO:0002046 GO:0003796 GO:0003824 GO:0004871 GO:0004930 GO:0005794 GO:0005886 GO:0005887 GO:0005911 GO:0006468 GO:0007165 GO:0007186 GO:0007601 GO:0007602 GO:0007603 GO:0008020 GO:0008152 GO:0009253 GO:0009416 GO:0009583 GO:0009585 GO:0009881 GO:0016020 GO:0016021 GO:0016038 GO:0016056 GO:0016787 GO:0016798 GO:0016918 GO:0016998 GO:0018298 GO:0019076 GO:0019835 GO:0022400 GO:0030430 GO:0030507 GO:0030660 GO:0030867 GO:0042622 GO:0042742 GO:0045494 GO:0046872 GO:0050896 GO:0050953 GO:0051219 GO:0060041 GO:0060170 GO:0060342 GO:0071482 GO:0097381
7	0.07	0.555	4.06	0.09	0.86	1sujA	GO:0007165
8	0.07	0.525	4.02	0.07	0.80	4a02A	GO:0046872
9	0.07	0.530	4.12	0.08	0.83	3gc3A	GO:0000785 GO:0001934 GO:0002031 GO:0002092 GO:0005096 GO:0005159 GO:0005622 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0005905 GO:0006351 GO:0006355 GO:0006366 GO:0006810 GO:0006915 GO:0007165 GO:0007602 GO:0008134 GO:0008277 GO:0009968 GO:0015031 GO:0016020 GO:0016023 GO:0016567 GO:0031143 GO:0031397 GO:0031410 GO:0031434 GO:0031625 GO:0031701 GO:0032088 GO:0032092 GO:0032715 GO:0032717 GO:0033138 GO:0035025 GO:0035066 GO:0035774 GO:0042995 GO:0043027 GO:0043149 GO:0043154 GO:0043161 GO:0043547 GO:0044212 GO:0045944 GO:0070374 GO:0090240
10	0.07	0.517	4.14	0.04	0.83	2xwxA	GO:0004568 GO:0005576 GO:0006032 GO:0008061
11	0.07	0.517	4.19	0.08	0.83	5fjqA	GO:0004553 GO:0005576 GO:0005975 GO:0030246
12	0.07	0.516	4.00	0.09	0.80	4gboA	GO:0046872
13	0.07	0.499	3.94	0.10	0.75	3gd1E	GO:0000785 GO:0001934 GO:0002031 GO:0002092 GO:0005096 GO:0005159 GO:0005622 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0005905 GO:0006351 GO:0006355 GO:0006366 GO:0006810 GO:0006915 GO:0007165 GO:0007602 GO:0008134 GO:0008277 GO:0009968 GO:0015031 GO:0016020 GO:0016023 GO:0016567 GO:0031143 GO:0031397 GO:0031410 GO:0031434 GO:0031625 GO:0031701 GO:0032088 GO:0032092 GO:0032715 GO:0032717 GO:0033138 GO:0035025 GO:0035066 GO:0035774 GO:0042995 GO:0043027 GO:0043149 GO:0043154 GO:0043161 GO:0043547 GO:0044212 GO:0045944 GO:0070374 GO:0090240
14	0.07	0.487	3.81	0.05	0.74	1c1eH
15	0.07	0.481	3.95	0.06	0.74	1indH
16	0.07	0.473	3.93	0.05	0.73	1igmH
17	0.06	0.428	3.65	0.07	0.61	4v4cB	GO:0016491 GO:0018706 GO:0046872 GO:0051536 GO:0051539 GO:0055114
18	0.06	0.389	4.76	0.04	0.69	2i7pB	GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740

Consensus prediction of GO terms

Molecular Function	GO:0043169
GO-Score	0.42
Biological Processes	GO:0009968	GO:0002092	GO:0022400	GO:0005975	GO:0015031	GO:0007601
GO-Score	0.07	0.07	0.07	0.07	0.07	0.07
Cellular Component	GO:0005829	GO:0016021	GO:0005886	GO:0001917	GO:0005905	GO:0030139	GO:0001750	GO:0005634
GO-Score	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07

(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 Rv3747

[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]