I-TASSER results

Input Sequence in FASTA format

>protein (122 residues)
MSRPHPPVLTVRSDRSQQCFAAGRDVVVGSDLRADMRVAHPLIARAHLLLRFDRGNWIAI
DNDSQSGMFVDGQRVSEVDIYDGLTINIGKPTGPWITFEVGHHQGIIGRLSRTPSSRPGS
PI

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSRPHPPVLTVRSDRSQQCFAAGRDVVVGSDLRADMRVAHPLIARAHLLLRFDRGNWIAIDNDSQSGMFVDGQRVSEVDIYDGLTINIGKPTGPWITFEVGHHQGIIGRLSRTPSSRPGSPI
Prediction	CCCCCCCEEEEEHCCCEEEHCCCCCEEEHCCCCCCEEHCCCCCCEEEEEEEEHCCEEEEEHCCCCCCEEHCCEEEEEEHCCCCEEEEEHCCCCCEEEEEHCCCCCCCCCCCCCCCCCCCCCC
Conf.Score	99999978999988967998799859998689998887897543357899998999999989999876779988658877999899995787768999977888877788988889999999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSRPHPPVLTVRSDRSQQCFAAGRDVVVGSDLRADMRVAHPLIARAHLLLRFDRGNWIAIDNDSQSGMFVDGQRVSEVDIYDGLTINIGKPTGPWITFEVGHHQGIIGRLSRTPSSRPGSPI
Prediction	86555333020324654331346440201125703030525400220010114743020212403201203444056250454130301537333030323447444543455465646448
	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

CCCCCCCEEEEEHCCCEEEHCCCCCEEEHCCCCCCEEHCCCCCCEEEEEEEEHCCEEEEEHCCCCCCEEHCCEEEEEEHCCCCEEEEEHCCCCCEEEEEHCCCCCCCCCCCCCCCCCCCCCC
MSRPHPPVLTVRSDRSQQCFAAGRDVVVGSDLRADMRVAHPLIARAHLLLRFDRGNWIAIDNDSQSGMFVDGQRVSEVDIYDGLTINIGKPTGPWITFEVGHHQGIIGRLSRTPSSRPGSPI

2kfuA

0.21

0.19

0.91

2.16

MUSTER

GLPPGSALLVVKRGPNSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAEFRLENNEFNVVDVGSLNGTYVNREPVDSAVLANGDEVQIGKF---RLVFLTGPKQGED-------DGSTGGP-

3po8A

0.22

0.17

0.79

5.14

dPPAS

-----GTSVTLQLDDGRTYQLREGSNIIGRGQDAQFRLPDTGVSRRHLEIRWDGQVALLADLNSTNGTTVNNAPVQEWQLADGDVIRLGHS---EIIVRMHPLT------------------

3po8A

0.22

0.17

0.79

4.78

wdPPAS

-----GTSVTLQLDDGRTYQLREGSNIIGRGQDAQFRLPDTGVSRRHLEIRWDGQVALLADLNSTNGTTVNNAPVQEWQLADGDVIRLGHS---EIIVRMHPLT------------------

2kfuA

0.21

0.19

0.91

2.68

wMUSTER

GLPPGSALLVVKRGPGSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAEFRLENNEFNVVDVGSLNGTYVNREPVDSAVLANGDEVQIGKF---RLVFLTGPKQGED-------DGSTGGP-

3po8A

0.22

0.17

0.79

3.56

wPPAS

-----GTSVTLQLDDGRTYQLREGSNIIGRGQDAQFRLPDTGVSRRHLEIRWDGQVALLADLNSTNGTTVNNAPVQEWQLADGDVIRLGHS---EIIVRMHPLT------------------

3po8A

0.22

0.17

0.79

6.29

dPPAS2

-----GTSVTLQLDDGRTYQLREGSNIIGRGQDAQFRLPDTGVSRRHLEIRWDGQVALLADLNSTNGTTVNNAPVQEWQLADGDVIRLGHS---EIIVRMHPLT------------------

3po8A

0.22

0.17

0.79

3.23

PPAS

-----GTSVTLQLDDGRTYQLREGSNIIGRGQDAQFRLPDTGVSRRHLEIRWDGQVALLADLNSTNGTTVNNAPVQEWQLADGDVIRLGHS---EIIVRMHPLT------------------

3po8A

0.22

0.17

0.79

4.19

Env-PPAS

-----GTSVTLQLDDGRTYQLREGSNIIGRGQDAQFRLPDTGVSRRHLEIRWDGQVALLADLNSTNGTTVNNAPVQEWQLADGDVIRLGHS---EIIVRMHPLT------------------

2kb4A

0.19

0.16

0.83

2.02

MUSTER

NLPAGSALLVVKRGPGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINEGEFEVVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKF---RLVFLAGPAE------------------

1r21A

0.16

0.13

0.80

4.56

dPPAS

-MWPTRRLVTIKRSGVPHFPLSLSTCLFGRGIECDIRIQLPVVSKQHCKIEIHEQEAILHNFSSTNPTQVNGSVIDPVRLKHGDVITIIDR---SFRYENE---------------------

(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=-0.37

Estimated TM-score = 0.67±0.13

Estimated RMSD = 5.1±3.3Å

Download Model 2

C-score=-1.76

Download Model 3

C-score=-1.26

Download Model 4

C-score=-2.22

Download Model 5

C-score=-0.34

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	3po8A	0.762	0.77	0.219	0.787
2	1uhtA	0.744	2.12	0.200	0.836
3	2ff4A	0.734	2.12	0.194	0.836
4	5a8iA	0.727	1.89	0.129	0.811
5	2cswA	0.717	3.21	0.188	0.943
6	3gqsB	0.713	1.14	0.161	0.762
7	2jkdA	0.708	2.33	0.136	0.828
8	1mzkA	0.703	2.07	0.150	0.811
9	1wlnA	0.701	2.10	0.152	0.803
10	4jonA	0.700	2.14	0.132	0.811

(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	0.65	24	3va4B	III	Rep, Mult	30,41,42,43,44,45,65,66,90
2	0.05	3	1yjmC	III	Rep, Mult	30,31,37,38,39,41,44,45
3	0.02	1	1k3nA	III	Rep, Mult	41,42,65,66,90,91
4	0.02	1	3poaA	ZN	Rep, Mult	82,101
5	0.02	1	2ff4B	III	Rep, Mult	45,65

	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	0.245	2jqjA	0.672	2.06	0.162	0.787	2.7.11.1	35,61,69,89
2	0.155	1gxcA	0.665	2.47	0.124	0.795	2.7.11.1	69
3	0.126	1j4lA	0.690	2.40	0.102	0.811	2.7.11.1	74
4	0.060	1iphA	0.439	4.94	0.027	0.787	1.11.1.6	52
5	0.060	2zjlA	0.428	5.10	0.038	0.803	3.4.23.46	NA
6	0.060	2jzcA	0.454	4.27	0.028	0.730	2.4.1.141	42
7	0.060	2g18G	0.444	4.16	0.054	0.721	1.3.7.5	69
8	0.060	1uzgA	0.381	4.31	0.028	0.639	2.1.1.56,2.7.7.48,3.4.21.91	73
9	0.060	3pvaA	0.345	4.87	0.037	0.647	3.5.1.11	NA
10	0.060	1sy7B	0.419	4.79	0.019	0.754	1.11.1.6	43
11	0.060	1qqwB	0.455	4.79	0.036	0.779	1.11.1.6	NA
12	0.060	2brfA	0.606	2.23	0.144	0.738	2.7.1.78,3.1.3.32	27,29,59,72,94
13	0.060	1g6gA	0.684	2.34	0.163	0.803	2.7.11.1	56,75,83
14	0.060	2j2mA	0.434	4.41	0.046	0.738	1.11.1.6	47,87
15	0.060	1ye9A	0.337	5.18	0.032	0.647	1.11.1.6	47
16	0.060	3jrqA	0.452	3.74	0.085	0.705	3.1.3.16	37
17	0.060	2q5fA	0.480	3.78	0.100	0.713	2.7.1.23	39
18	0.060	1txoB	0.472	3.45	0.097	0.697	3.1.3.16	35
19	0.060	1m7sD	0.428	4.47	0.036	0.738	1.11.1.6	84
20	0.060	1iruH	0.434	4.61	0.074	0.770	3.4.25.1	NA
21	0.060	1m7sA	0.438	4.50	0.046	0.746	1.11.1.6	47,87
22	0.060	1rypH	0.431	4.58	0.092	0.770	3.4.25.1,3.4.99.46	46

(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	0.37	0.734	2.12	0.19	0.84	2ff4A	GO:0000160 GO:0003677 GO:0003924 GO:0005618 GO:0005622 GO:0005886 GO:0006351 GO:0006355 GO:0016887
1	0.36	0.675	1.45	0.22	0.75	3hx1B
2	0.36	0.713	1.14	0.16	0.76	3gqsB	GO:0016020 GO:0016021
3	0.29	0.680	1.79	0.21	0.77	2lc1A	GO:0005618 GO:0005737 GO:0005829
4	0.29	0.687	2.32	0.18	0.83	2kb4A	GO:0005737
5	0.28	0.717	1.51	0.14	0.78	3va4A	GO:0005634 GO:0005654 GO:0005694 GO:0005925 GO:0006281 GO:0006974 GO:0007049 GO:0008022 GO:0070975
6	0.27	0.727	1.89	0.13	0.81	5a8iA	GO:0008270
7	0.26	0.744	2.12	0.20	0.84	1uhtA
8	0.26	0.708	2.33	0.14	0.83	2jkdA	GO:0000398 GO:0005634 GO:0005737 GO:0006397 GO:0006406 GO:0008380 GO:0051237 GO:0070274
9	0.25	0.664	1.45	0.16	0.73	3fm8A	GO:0000166 GO:0003777 GO:0005524 GO:0005737 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005902 GO:0006605 GO:0007018 GO:0007165 GO:0008017 GO:0016887 GO:0019901 GO:0030424 GO:0030705 GO:0033270 GO:0042110 GO:0042995 GO:0050770 GO:0071889
10	0.25	0.717	3.21	0.19	0.94	2cswA	GO:0000151 GO:0000781 GO:0003682 GO:0004842 GO:0005634 GO:0005654 GO:0005694 GO:0005737 GO:0006281 GO:0006302 GO:0006303 GO:0006511 GO:0006974 GO:0007049 GO:0007067 GO:0007286 GO:0008270 GO:0010212 GO:0016567 GO:0016568 GO:0016874 GO:0030496 GO:0031625 GO:0033522 GO:0033523 GO:0034244 GO:0035861 GO:0036297 GO:0042393 GO:0042803 GO:0043486 GO:0045190 GO:0045739 GO:0046872 GO:0051301 GO:0051865 GO:0070534 GO:0070535 GO:0070936
11	0.24	0.669	1.99	0.16	0.78	4h87A	GO:0005634 GO:0005654 GO:0005737 GO:0005886 GO:0043231
12	0.23	0.703	2.07	0.15	0.81	1mzkA	GO:0003824 GO:0004721 GO:0004722 GO:0005886 GO:0006470 GO:0016020 GO:0016021 GO:0016787 GO:0043169 GO:0046872 GO:0050408
13	0.23	0.703	1.69	0.15	0.77	3uotA	GO:0005634 GO:0005654 GO:0005694 GO:0005925 GO:0006281 GO:0006303 GO:0006974 GO:0007049 GO:0008022 GO:0016925 GO:0031573 GO:0070975
14	0.22	0.701	2.10	0.15	0.80	1wlnA	GO:0005654 GO:0005737 GO:0005886 GO:0005911 GO:0005912 GO:0005913 GO:0007155 GO:0007165 GO:0017016 GO:0021537 GO:0021987 GO:0030054 GO:0034334 GO:0043547 GO:0045177 GO:0048854 GO:0048872 GO:0050839 GO:0060019 GO:0060563 GO:0070445 GO:0090557
15	0.21	0.639	2.92	0.16	0.80	2kfuA	GO:0005576 GO:0005618 GO:0005886 GO:0042802 GO:0043457 GO:0045820 GO:0046777
16	0.21	0.626	2.17	0.20	0.75	4a0eA	GO:0016020 GO:0016021
17	0.21	0.671	1.47	0.17	0.74	2g1lA	GO:0000166 GO:0003774 GO:0003777 GO:0005524 GO:0005737 GO:0005783 GO:0005794 GO:0005856 GO:0005871 GO:0005874 GO:0006890 GO:0007018 GO:0008017 GO:0016887 GO:0030705 GO:0044822
18	0.21	0.692	2.17	0.13	0.81	4jonB	GO:0005737 GO:0005813 GO:0005814 GO:0005819 GO:0005856 GO:0005874 GO:0031965
19	0.21	0.677	2.36	0.17	0.79	2eh0A	GO:0000166 GO:0003777 GO:0005524 GO:0005737 GO:0005739 GO:0005856 GO:0005871 GO:0005874 GO:0005875 GO:0006915 GO:0007018 GO:0007270 GO:0007274 GO:0008017 GO:0008089 GO:0016023 GO:0016887 GO:0019894 GO:0030659 GO:0030705 GO:0031410 GO:0043005 GO:0047497 GO:1904115
20	0.18	0.698	2.41	0.10	0.82	3vpyA	GO:0003723 GO:0005634 GO:0005829 GO:0008283 GO:0009507 GO:0031047 GO:0035196 GO:0048638
21	0.17	0.675	1.94	0.16	0.77	1r21A	GO:0000166 GO:0000775 GO:0000793 GO:0005524 GO:0005634 GO:0005694 GO:0005730 GO:0005737 GO:0006259 GO:0007049 GO:0007126 GO:0008022 GO:0008283 GO:0014070 GO:0016020 GO:0030212 GO:0031100 GO:0034605 GO:0044822 GO:0072574 GO:1990705
22	0.17	0.677	1.98	0.15	0.77	4egxA	GO:0000166 GO:0003774 GO:0003777 GO:0005524 GO:0005737 GO:0005856 GO:0005871 GO:0005874 GO:0007018 GO:0008017 GO:0008089 GO:0016887 GO:1904115
23	0.17	0.672	2.06	0.16	0.79	2jqjA	GO:0000077 GO:0000166 GO:0004672 GO:0004674 GO:0005524 GO:0005634 GO:0006468 GO:0006974 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0018107 GO:0048478
24	0.13	0.675	1.79	0.14	0.75	5djoB	GO:0000139 GO:0000166 GO:0000910 GO:0003777 GO:0005524 GO:0005737 GO:0005768 GO:0005794 GO:0005813 GO:0005815 GO:0005856 GO:0005871 GO:0005874 GO:0006810 GO:0006886 GO:0007018 GO:0007049 GO:0008017 GO:0008333 GO:0010008 GO:0015031 GO:0016020 GO:0016887 GO:0030496 GO:0032438 GO:0032588 GO:0035459 GO:0043001 GO:0051301 GO:0072383
25	0.06	0.351	5.10	0.05	0.66	4k6aA	GO:0003824 GO:0004807 GO:0005737 GO:0006094 GO:0006096 GO:0006098 GO:0008152 GO:0016853

Consensus prediction of GO terms

Molecular Function	GO:0003677	GO:0003924	GO:0016887
GO-Score	0.37	0.37	0.37
Biological Processes	GO:0006355	GO:0000160
GO-Score	0.37	0.37
Cellular Component	GO:0044444	GO:0005618	GO:0005886	GO:0016021
GO-Score	0.59	0.55	0.37	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 Rv3360

[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]