I-TASSER results

Input Sequence in FASTA format

>protein (112 residues)
MKGHLATFGHPALPTYRGSWLSREPGSPYRLPAGAGRDRGDACRRIPRRTGSGTLLRPGQ
RCTFAANADPMAKGVDRALCEIVAERRQLDLDLAKAQVRSALANQRYHRDVH

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MKGHLATFGHPALPTYRGSWLSREPGSPYRLPAGAGRDRGDACRRIPRRTGSGTLLRPGQRCTFAANADPMAKGVDRALCEIVAERRQLDLDLAKAQVRSALANQRYHRDVH
Prediction	CCCCCCCCCCCCCHHHHHHHHHHCCCCCEEEEEEHCCCCCCHHHHHHHHHHHHHHHHHCCEEEEHCCCCCCHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCCCCCCC
Conf.Score	9886545678654899999999768997688865435788546788999999999986988999758986558999999999999869999999999999999899754579
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MKGHLATFGHPALPTYRGSWLSREPGSPYRLPAGAGRDRGDACRRIPRRTGSGTLLRPGQRCTFAANADPMAKGVDRALCEIVAERRQLDLDLAKAQVRSALANQRYHRDVH
Prediction	8643334223342641454026456642341321214446532431453563330045301000012264115302500340047347344740451055047652245337
	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

CCCCCCCCCCCCCHHHHHHHHHHCCCCCEEEEEEHCCCCCCHHHHHHHHHHHHHHHHHCCEEEEHCCCCCCHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCCCCCCC
MKGHLATFGHPALPTYRGSWLSREPGSPYRLPAGAGRDRGDACRRIPRRTGSGTLLRPGQRCTFAANADPMAKGVDRALCEIVAERRQLDLDLAKAQVRSALANQRYHRDVH

1ddiA3

0.25

0.99

2.52

MUSTER

PGKNWLFFGNPHFTLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWR-AHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ddiA3

0.25

1.00

4.29

dPPAS

PGKNWLFFGNPHFTLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWRWAHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ddiA3

0.25

0.99

4.04

wdPPAS

PGKNWLFFGNPHDFLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWR-AHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ddiA3

0.25

0.99

2.88

wMUSTER

PGKNWLFFGNPHFTLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWR-AHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ddiA3

0.25

0.99

3.19

wPPAS

PGKNWLFFGNPHDFLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWR-AHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ddiA3

0.26

1.00

6.85

dPPAS2

APGKWLFFGNPHFTLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWRWAHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ddiA3

0.26

0.99

2.80

PPAS

APGNWLFFGNPHFTLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWR-AHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ddiA3

0.26

1.00

3.24

Env-PPAS

APGNWLFFGNPHFTLYQVEWQRYVEGVLTRIDLAWSRDQKEKVYVQDKLREQGAELWRWAHIYVCGDANRMAKDVEQALLEVIAEFGGMDTEAADEFLSELRVERRYQRDVY

1ja0A3

0.21

0.98

2.38

MUSTER

VGETLLYYGCRRSDLYREELARFKDGALTQLNVAFSREQAHKVYVQHLLKRDREHLWK-AHIYVCGDARNMAKDVQNTFYDIVAEFGPMEHTQAVDYVKKLMTKGRYSLDV-

1ja0A3

0.21

0.99

4.19

dPPAS

VGETLLYYGCRRSDEYREELARFKDGALTQLNVAFSREQAHKVYVQHLLKRDREHLWKLAHIYVCGDARNMAKDVQNTFYDIVAEFGPMEHTQAVDYVKKLMTKGRYSLDV-

(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 1 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=1.32

Estimated TM-score = 0.90±0.06

Estimated RMSD = 1.7±1.5Å

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	1ddiA	0.952	0.97	0.241	1.000
2	1ja0A3	0.920	1.20	0.207	0.991
3	2bf4A	0.917	1.37	0.179	1.000
4	2qtzA2	0.917	1.50	0.188	1.000
5	1tllA	0.915	1.26	0.162	0.991
6	4dqkA	0.911	1.41	0.161	1.000
7	1qgaA	0.808	1.95	0.140	0.955
8	1ewyA2	0.804	1.96	0.168	0.955
9	1jb9A2	0.799	2.08	0.121	0.955
10	2b5oA	0.799	2.05	0.168	0.955

(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	0.34	39	1frnA	FAD	Rep, Mult	110,112
2	0.31	26	4yalA	2AM	Rep, Mult	10,36,37,42,44,46,70,71,74
3	0.10	11	1ja1B	NAP	Rep, Mult	10,36,37,42,44,46,67,69,70,71,74,112
4	0.02	2	3mhpA	III	Rep, Mult	13,14,16,18,19,22,25
5	0.01	1	1queA	SO4	Rep, Mult	36,37,42,44
6	0.01	1	3qfrA	CA	Rep, Mult	32,52
7	0.01	1	2rc5A	ZN	Rep, Mult	26

	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	1bx0A	0.795	2.05	0.140	0.955	1.18.1.2	NA
2	0.060	2rc6A	0.778	2.33	0.112	0.955	1.18.1.2	74
3	0.060	2ok7C	0.670	2.15	0.065	0.821	1.18.1.2	NA
4	0.060	3es9B	0.934	1.15	0.205	1.000	1.6.2.4	NA
5	0.060	1fdrA	0.681	2.48	0.112	0.857	1.18.1.2	NA
6	0.060	2b5oA	0.799	2.05	0.168	0.955	1.18.1.2	NA
7	0.060	1qfjA	0.656	2.59	0.109	0.812	1.5.1.29,	64
8	0.060	1gvhA	0.657	2.66	0.022	0.812	1.14.12.17	107
9	0.060	3fpkA	0.669	2.56	0.112	0.857	1.18.1.2	NA
10	0.060	1cqxB	0.661	2.49	0.099	0.812	1.14.12.17	NA
11	0.060	2c4mC	0.603	3.29	0.059	0.911	2.4.1.1	NA
12	0.060	2r6hC	0.636	2.47	0.101	0.786	1.6.5.-	NA
13	0.060	3jqqC	0.670	2.16	0.075	0.830	1.18.1.2	9,111
14	0.060	1jb9A	0.799	2.08	0.121	0.955	1.18.1.2	NA
15	0.060	1cqxA	0.669	2.47	0.099	0.812	1.14.12.17	NA
16	0.060	1cneA	0.615	2.67	0.044	0.786	1.7.1.1,1.6.6.1	NA
17	0.060	1i7pA	0.629	2.83	0.089	0.804	1.6.2.2	NA
18	0.060	2rc5A	0.780	2.35	0.112	0.955	1.18.1.2	NA
19	0.060	2gdzA	0.600	3.60	0.087	0.857	1.1.1.141	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	0.32	0.942	1.06	0.23	1.00	1ddgA	GO:0000103 GO:0004783 GO:0008652 GO:0009337 GO:0010181 GO:0016491 GO:0019344 GO:0042602 GO:0050660 GO:0055114 GO:0070814
1	0.26	0.911	1.41	0.16	1.00	4dqkA	GO:0003824 GO:0003958 GO:0004497 GO:0005506 GO:0005737 GO:0008152 GO:0010181 GO:0016491 GO:0016705 GO:0016712 GO:0020037 GO:0042802 GO:0046872 GO:0055114 GO:0070330
2	0.22	0.933	1.17	0.20	1.00	1ja1A	GO:0003420 GO:0003958 GO:0004128 GO:0005737 GO:0005739 GO:0005783 GO:0005789 GO:0007584 GO:0008941 GO:0009055 GO:0009437 GO:0009812 GO:0010181 GO:0016020 GO:0016021 GO:0016491 GO:0016787 GO:0018393 GO:0019395 GO:0019899 GO:0030586 GO:0032332 GO:0032770 GO:0042493 GO:0043066 GO:0043154 GO:0043231 GO:0043602 GO:0045542 GO:0045880 GO:0046210 GO:0047726 GO:0050660 GO:0050661 GO:0055114 GO:0060192 GO:0070988 GO:0071371 GO:0071372 GO:0071375 GO:0090031 GO:0090181 GO:0090346
3	0.21	0.919	1.50	0.18	1.00	2qtlA	GO:0000096 GO:0003958 GO:0005654 GO:0005737 GO:0005829 GO:0006306 GO:0006555 GO:0008652 GO:0009086 GO:0009235 GO:0010181 GO:0016491 GO:0016723 GO:0030586 GO:0032259 GO:0033353 GO:0043418 GO:0045111 GO:0046655 GO:0050444 GO:0050660 GO:0050661 GO:0055114 GO:0070402 GO:0071949 GO:1904042
4	0.21	0.917	1.37	0.18	1.00	2bf4A	GO:0003958 GO:0005737 GO:0005739 GO:0005741 GO:0005783 GO:0005789 GO:0005886 GO:0006629 GO:0006694 GO:0006696 GO:0008202 GO:0009055 GO:0010181 GO:0016020 GO:0016021 GO:0016126 GO:0016491 GO:0050660 GO:0050661 GO:0055114
5	0.21	0.915	1.26	0.16	0.99	1tllA	GO:0001666 GO:0001917 GO:0004517 GO:0005506 GO:0005516 GO:0005634 GO:0005737 GO:0005739 GO:0005741 GO:0005829 GO:0005886 GO:0006527 GO:0006809 GO:0007263 GO:0007565 GO:0007568 GO:0008016 GO:0008285 GO:0009408 GO:0010181 GO:0010243 GO:0010288 GO:0012506 GO:0014069 GO:0014070 GO:0014823 GO:0016020 GO:0016491 GO:0016597 GO:0017080 GO:0018119 GO:0019899 GO:0020037 GO:0030425 GO:0031284 GO:0031667 GO:0031965 GO:0032496 GO:0033137 GO:0033197 GO:0035094 GO:0042383 GO:0042582 GO:0042803 GO:0042995 GO:0043066 GO:0043197 GO:0043234 GO:0043434 GO:0043627 GO:0044325 GO:0045202 GO:0045471 GO:0045776 GO:0045822 GO:0045906 GO:0045909 GO:0046676 GO:0046870 GO:0046872 GO:0048148 GO:0048471 GO:0050660 GO:0050661 GO:0051117 GO:0051481 GO:0051930 GO:0055114 GO:0071260 GO:0071731 GO:0071872 GO:0097110 GO:1900273 GO:1901216 GO:1902307
6	0.20	0.910	1.14	0.18	0.97	3fjoA	GO:0003420 GO:0003958 GO:0004128 GO:0005737 GO:0005739 GO:0005741 GO:0005783 GO:0005789 GO:0005886 GO:0006629 GO:0006694 GO:0006696 GO:0006805 GO:0007584 GO:0008202 GO:0008941 GO:0009055 GO:0009437 GO:0009812 GO:0010181 GO:0016020 GO:0016021 GO:0016126 GO:0016491 GO:0016787 GO:0018393 GO:0019395 GO:0019899 GO:0030586 GO:0032332 GO:0032770 GO:0042493 GO:0043066 GO:0043154 GO:0043231 GO:0043602 GO:0045542 GO:0045880 GO:0046210 GO:0047726 GO:0050660 GO:0050661 GO:0055114 GO:0060192 GO:0070988 GO:0071371 GO:0071372 GO:0071375 GO:0090031 GO:0090181 GO:0090346
7	0.17	0.804	1.96	0.17	0.96	1ewyA	GO:0004324 GO:0009579 GO:0016020 GO:0016491 GO:0030089 GO:0042651 GO:0050660 GO:0050661 GO:0055114
8	0.16	0.799	2.05	0.17	0.96	2b5oA	GO:0004324 GO:0009579 GO:0016020 GO:0016491 GO:0030089 GO:0042651 GO:0055114
9	0.16	0.795	2.05	0.14	0.96	1bx0A	GO:0004324 GO:0009507 GO:0009535 GO:0009536 GO:0009570 GO:0009579 GO:0015979 GO:0016020 GO:0016491 GO:0055114
10	0.16	0.808	1.95	0.14	0.96	1qgaA	GO:0004324 GO:0009507 GO:0009535 GO:0009536 GO:0009570 GO:0009579 GO:0015979 GO:0016020 GO:0016491 GO:0055114
11	0.16	0.790	2.11	0.13	0.96	3vo2A	GO:0000166 GO:0004324 GO:0016491 GO:0055114
12	0.16	0.805	1.97	0.14	0.96	1qfyA	GO:0004324 GO:0009507 GO:0009535 GO:0009536 GO:0009570 GO:0009579 GO:0015979 GO:0016020 GO:0016491 GO:0055114
13	0.16	0.780	2.35	0.11	0.96	2rc5A	GO:0000166 GO:0004324 GO:0016491 GO:0046872 GO:0055114
14	0.15	0.799	2.03	0.11	0.96	1gawB	GO:0000166 GO:0016491 GO:0055114
15	0.15	0.800	2.05	0.12	0.96	3lvbA	GO:0000166 GO:0004324 GO:0016491 GO:0055114
16	0.13	0.669	2.20	0.06	0.84	3jqpD	GO:0000166 GO:0004324 GO:0008937 GO:0009055 GO:0016491 GO:0020011 GO:0042802 GO:0055114
17	0.10	0.669	2.47	0.10	0.81	1cqxA	GO:0005344 GO:0005737 GO:0006810 GO:0008941 GO:0009636 GO:0015671 GO:0016491 GO:0019825 GO:0020037 GO:0046872 GO:0051409 GO:0055114 GO:0071949
18	0.08	0.656	2.59	0.11	0.81	1qfjA	GO:0005829 GO:0006810 GO:0006811 GO:0006979 GO:0008047 GO:0016491 GO:0030091 GO:0042602 GO:0043085 GO:0047138 GO:0052873 GO:0052875 GO:0055072 GO:0055114 GO:0071949

Consensus prediction of GO terms

Molecular Function	GO:0010181	GO:0050660	GO:0003958	GO:0005515	GO:0046906	GO:0046914	GO:0004497	GO:0050661	GO:0016708	GO:0016675	GO:0030586	GO:0009055	GO:0004783	GO:0042602
GO-Score	0.75	0.67	0.64	0.52	0.52	0.52	0.52	0.51	0.43	0.43	0.38	0.38	0.32	0.32
Biological Processes	GO:0008652	GO:0060191	GO:0008589	GO:0071371	GO:0032330	GO:0046209	GO:0043434	GO:0006631	GO:1903010	GO:0031667	GO:0034440	GO:0018394	GO:0042127	GO:2000027	GO:2000117	GO:0051353	GO:0003419	GO:0045597	GO:0090030	GO:0043281	GO:0090345	GO:0045540	GO:0006475	GO:0061036	GO:0090205	GO:1901653	GO:0044270	GO:1902932	GO:0043069	GO:0042126	GO:0046620	GO:0032768	GO:0006577	GO:0009967	GO:0032354	GO:0046886	GO:0010893	GO:0044728	GO:1904041	GO:0051350	GO:0033013	GO:0043603	GO:0046500	GO:0006555	GO:0006305	GO:0009067	GO:0046498	GO:0006760	GO:0000098	GO:0043414	GO:1901606	GO:0006767	GO:0050667	GO:0008204	GO:0016129	GO:0044108	GO:0097384	GO:0000103	GO:0070814	GO:0019344
GO-Score	0.46	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.42	0.42	0.42	0.42	0.32	0.32	0.32
Cellular Component	GO:0031981	GO:0005856	GO:0071944	GO:0031966	GO:0031968	GO:0005789	GO:0016021	GO:0009337
GO-Score	0.43	0.43	0.42	0.42	0.42	0.38	0.38	0.32

(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 Rv2331A

[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]