I-TASSER results

Input Sequence in FASTA format

>protein (97 residues)
MTRRASTDTPQIIMGAIGGVVTGYILWLAAISVGDGLTTVSQWSRVVLLLSVLVAVCGAA
GGLRLRSRGKLAWSAFAFSLPIPPVVLTVAVLADIYL

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MTRRASTDTPQIIMGAIGGVVTGYILWLAAISVGDGLTTVSQWSRVVLLLSVLVAVCGAAGGLRLRSRGKLAWSAFAFSLPIPPVVLTVAVLADIYL
Prediction	CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHCCCCHHHHHHHHHHEEHC
Conf.Score	9866667658999999788899999999986644788755468999999999999999999999999857646665554455578999888644449
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MTRRASTDTPQIIMGAIGGVVTGYILWLAAISVGDGLTTVSQWSRVVLLLSVLVAVCGAAGGLRLRSRGKLAWSAFAFSLPIPPVVLTVAVLADIYL
Prediction	7544465433311112121333133320201131344441330121023223321321121121234467411111022333333331133333336
	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

                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHCCCCHHHHHHHHHHEEHC
MTRRASTDTPQIIMGAIGGVVTGYILWLAAISVGDGLTTVSQWSRVVLLLSVLVAVCGAAGGLRLRSRGKLAWSAFAFSLPIPPVVLTVAVLADIYL

5ezmA3

0.18

0.16

0.93

1.16

MUSTER

-SPRSKQLIGMAIVAACGLLASPVVATL---ANHIPNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGM---YLGFTVALLGHETV

5ezmA3

0.17

0.15

0.91

1.22

wMUSTER

WGKQL---IGMAIVAACGLLASPVVATL---ANHIPNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGM---YLGFTVALLGHETV

5ezmA3

0.20

0.16

0.85

1.09

wPPAS

-SPRSKQLIGMAIVAACGLLASPVVATL-----NANHI---AYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGM---YLGFTVALLG---V

5ezmA3

0.20

0.18

0.89

1.11

dPPAS2

--------SPRSWGKQLIGMAIVAACGLLASPVVATLNANHAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGM---YLGFTVALLGHETV

5ezmA3

0.18

0.16

0.93

1.30

PPAS

-SPRSKQLIGMAIVAACGLLASPVVATL---ANHIPNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGM---YLGFTVALLGHETV

4rngA

0.13

0.10

0.80

1.03

PPAS

--------DLNNLIGIIAGAITTSALIPQALKI--SARDVSLAMFIFMAIGITLWFFYGVLIK--------EIPVILANLISLILIFLIIFMKIRY-

4v1fA

0.14

0.11

0.84

1.01

PPAS

M-----ELDPNALITAGALIGGGLIMGGGAIGAG-----IGDGIAGNALISGIAR------AQGRLFTPFFITVGLVEAAYFINLAFMALFVFATGL

4cofA2

0.10

0.99

0.93

MUSTER

FWINYDASAARVALGITTVLTMTTINTHLRETLIPYVKAIDMYLMGCFVFVFLALLEYAFVNYIFFSQPARAAAIDRWSRIVFPFTFSLFNLV-YYV

5ezmA3

0.14

0.13

0.93

0.78

dPPAS

----SPRSWGKQLIGMAIVAACGLLASPVVATLNANHIPYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGM---YLGFTVALLGHETV

5ezmA3

0.20

0.18

0.89

0.92

wdPPAS

--------SPRSWGKQLIGMAIVAACGLLASPVVATLNANHAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGM---YLGFTVALLGHETV

(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=-0.90

Estimated TM-score = 0.60±0.14

Estimated RMSD = 5.7±3.6Å

Download Model 2

C-score=-3.23

Download Model 3

C-score=-2.91

Download Model 4

C-score=-3.59

Download Model 5

C-score=-4.21

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	5ezmA3	0.817	1.73	0.152	0.949
2	2ficB1	0.759	2.29	0.085	0.969
3	4avmA2	0.756	2.18	0.086	0.959
4	3sogA	0.754	2.16	0.085	0.959
5	3mk7A3	0.735	2.25	0.087	0.949
6	4uosA	0.734	2.13	0.065	0.959
7	3s84A	0.733	2.36	0.096	0.969
8	3o0rB3	0.711	2.50	0.074	0.969
9	4nqiA	0.701	2.60	0.065	0.959
10	4ui9I	0.699	3.01	0.073	0.969

(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	0.12	14	1r03A	MG	Rep, Mult	15,51,54
2	0.09	11	3uoiQ	HEM	Rep, Mult	16,19,20,23,45,49,52,55,56
3	0.08	7	4uyoF	79M	Rep, Mult	18,28,47,54,87,90,91,94,97
4	0.04	4	5jqhB	CLR	Rep, Mult	26,48,49
5	0.03	4	4zzcA	XE	Rep, Mult	53,86,88
6	0.03	4	4zzcA	XE	Rep, Mult	46,49,50
7	0.02	2	3m4oA	C7P	Rep, Mult	55,56,59
8	0.02	2	4z9hA	ASP	Rep, Mult	64,67
9	0.02	2	3a7kA	22B	Rep, Mult	38,42,46,88,92,95
10	0.02	3	3a0bK	CLA	Rep, Mult	81,82,84
11	0.02	2	2xquE	CVM	Rep, Mult	25,28,29
12	0.01	1	4ezcC	SPL	Rep, Mult	65,68,72,87,91,97
13	0.01	1	4hgaA	PC4	Rep, Mult	45,49
14	0.01	1	2zfeA	XE	Rep, Mult	26,27,30,40,43,44
15	0.01	1	2o012	CLA	Rep, Mult	19,20
16	0.01	1	2psdA	IMD	Rep, Mult	8,31,97
17	0.01	1	3abwB	22B	Rep, Mult	9,12,16,19,52,55,62
18	0.01	1	2wieC	CVM	Rep, Mult	95,96
19	0.01	1	1q90M	BCR	Rep, Mult	88,92
20	0.01	1	3qbgB	22B	Rep, Mult	47,51,54,80,86

	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	0.107	1a91A	0.500	2.14	0.075	0.639	3.6.3.14	NA
2	0.106	1wu0A	0.550	1.81	0.077	0.670	3.6.3.14	NA
3	0.060	1k7wD	0.558	3.77	0.090	0.876	4.3.2.1	70
4	0.060	1b8fA	0.611	3.48	0.063	0.907	4.3.1.3	NA
5	0.060	1k04A	0.612	2.98	0.022	0.938	2.7.10.2	53
6	0.060	2qcxB	0.633	3.09	0.056	0.907	3.5.99.2	NA
7	0.060	1fftA	0.660	2.63	0.055	0.938	1.10.3.-	NA
8	0.060	1qleA	0.584	2.97	0.043	0.887	1.9.3.1	NA
9	0.060	1i0aA	0.633	3.53	0.065	0.949	4.3.2.1	NA
10	0.060	1eulA	0.617	3.03	0.110	0.866	3.6.3.8	NA
11	0.060	1m56A	0.637	3.02	0.086	0.928	1.9.3.1	NA
12	0.060	3b8eA	0.628	2.94	0.124	0.917	3.6.3.9	NA
13	0.060	1fziA	0.611	3.36	0.065	0.938	1.14.13.25	NA
14	0.060	2hvgA	0.606	3.32	0.111	0.928	4.3.2.2	NA
15	0.060	3ixzA	0.632	2.90	0.124	0.917	3.6.3.10	NA
16	0.060	3gm1B	0.618	3.19	0.022	0.949	2.7.10.2	53,59,72,77
17	0.060	1mo7A	0.305	5.05	0.068	0.629	3.6.3.9	87,95
18	0.060	2e9fB	0.649	3.18	0.065	0.959	4.3.2.1	NA
19	0.060	3dwwA	0.639	3.17	0.074	0.959	5.3.99.3	13,23,49,86
20	0.060	2ix6E	0.611	3.61	0.064	0.959	1.3.3.6	50
21	0.060	1rqiA	0.611	3.64	0.140	0.897	2.5.1.10	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	0.21	0.740	2.46	0.04	0.98	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	0.17	0.817	1.73	0.15	0.95	5f15A	GO:0016020 GO:0016021 GO:0016740
2	0.14	0.640	3.06	0.07	0.95	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
3	0.14	0.700	2.70	0.03	0.97	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
4	0.12	0.759	2.29	0.09	0.97	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
5	0.12	0.695	2.80	0.02	0.95	3g9gA	GO:0000144 GO:0000147 GO:0001400 GO:0004857 GO:0005934 GO:0005935 GO:0006897 GO:0007049 GO:0032185 GO:0042802 GO:0043086 GO:0061645
6	0.08	0.679	2.65	0.12	0.93	5djqA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006119 GO:0009055 GO:0009060 GO:0015078 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0019411 GO:0019646 GO:0019825 GO:0020037 GO:0045154 GO:0045278 GO:0046872 GO:0055114 GO:0070069 GO:0070469 GO:0070470 GO:1902600
7	0.07	0.642	3.37	0.12	0.98	3eh3A	GO:0004129 GO:0005506 GO:0005886 GO:0006119 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
8	0.07	0.453	3.82	0.13	0.68	3ollA	GO:0000122 GO:0001046 GO:0001541 GO:0001662 GO:0003677 GO:0003700 GO:0003707 GO:0003713 GO:0004879 GO:0005496 GO:0005576 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005886 GO:0005929 GO:0006351 GO:0006355 GO:0006367 GO:0007165 GO:0007267 GO:0007611 GO:0008144 GO:0008270 GO:0008289 GO:0008584 GO:0008585 GO:0009414 GO:0009725 GO:0014070 GO:0014823 GO:0017085 GO:0019899 GO:0021549 GO:0021764 GO:0021854 GO:0030284 GO:0030308 GO:0030518 GO:0030520 GO:0030850 GO:0031667 GO:0032355 GO:0032993 GO:0033574 GO:0033595 GO:0034056 GO:0035690 GO:0038052 GO:0042493 GO:0042562 GO:0042975 GO:0043005 GO:0043025 GO:0043065 GO:0043204 GO:0043401 GO:0043523 GO:0043565 GO:0043627 GO:0044752 GO:0044849 GO:0045471 GO:0045742 GO:0045893 GO:0045909 GO:0045944 GO:0046872 GO:0048019 GO:0048471 GO:0048521 GO:0048662 GO:0050680 GO:0051091 GO:0060009 GO:0060011 GO:0060548 GO:0070374 GO:0071259 GO:0071392 GO:0071407 GO:0071548 GO:1900116 GO:1901215 GO:1902074 GO:1903924 GO:1903925 GO:1990239 GO:2000252 GO:2000378
9	0.06	0.452	3.99	0.05	0.75	1r5aA	GO:0016740 GO:0046872
10	0.06	0.426	3.21	0.06	0.65	3j1oH	GO:0000122 GO:0001097 GO:0001104 GO:0001138 GO:0005634 GO:0006351 GO:0006355 GO:0006357 GO:0016592 GO:0045944 GO:0051123 GO:0070847
11	0.06	0.398	4.70	0.05	0.76	1e3aB	GO:0008953 GO:0016787 GO:0016811 GO:0017000 GO:0042597 GO:0046677 GO:0046872
12	0.06	0.436	4.37	0.06	0.79	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
13	0.06	0.712	2.59	0.07	0.97	3s84B	GO:0001523 GO:0002227 GO:0005319 GO:0005507 GO:0005576 GO:0005615 GO:0005769 GO:0005788 GO:0005829 GO:0006695 GO:0006810 GO:0006869 GO:0006982 GO:0007159 GO:0008203 GO:0008289 GO:0009986 GO:0010873 GO:0010898 GO:0015485 GO:0016209 GO:0017127 GO:0019430 GO:0030300 GO:0031102 GO:0031210 GO:0032374 GO:0033344 GO:0033700 GO:0034361 GO:0034364 GO:0034371 GO:0034372 GO:0034375 GO:0034378 GO:0034380 GO:0034445 GO:0035634 GO:0042157 GO:0042158 GO:0042627 GO:0042632 GO:0042744 GO:0042803 GO:0043691 GO:0044240 GO:0044267 GO:0045723 GO:0046470 GO:0051006 GO:0055088 GO:0060228 GO:0065005 GO:0070062 GO:0070328 GO:0072562
14	0.06	0.410	3.92	0.06	0.73	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
15	0.06	0.415	4.12	0.03	0.71	3drwA	GO:0000287 GO:0005737 GO:0005975 GO:0006000 GO:0006096 GO:0008443 GO:0016301 GO:0016310 GO:0016740 GO:0016773 GO:0043844 GO:0046835 GO:0046872
16	0.06	0.364	3.91	0.00	0.61	4b8cB	GO:0000288 GO:0000289 GO:0000749 GO:0000932 GO:0005634 GO:0005737 GO:0006351 GO:0006355 GO:0006357 GO:0006368 GO:0007124 GO:0017148 GO:0030015 GO:0032947 GO:0032968 GO:0051726
17	0.06	0.484	3.09	0.02	0.69	3fhnA	GO:0005783 GO:0005789 GO:0006810 GO:0006890 GO:0015031 GO:0016020 GO:0016192 GO:0048193 GO:0070939
18	0.06	0.462	2.89	0.05	0.61	3dt5A	GO:0005886 GO:0016020 GO:0016021

Consensus prediction of GO terms

Molecular Function	GO:0005085	GO:0005543
GO-Score	0.43	0.42
Biological Processes	GO:0051345	GO:0098916	GO:0043087	GO:0006897
GO-Score	0.43	0.43	0.43	0.41
Cellular Component	GO:0070382	GO:0098791	GO:0044459	GO:0099501	GO:0098793	GO:0031252	GO:0030054	GO:0015629
GO-Score	0.43	0.43	0.43	0.43	0.43	0.43	0.33	0.31

(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 Rv0463

[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]