I-TASSER results

Input Sequence in FASTA format

>protein (154 residues)
MTAAPNDWDVVLRPHWTPLFAYAAAFLIAVAHVAGGLLLKVGSSGVVFQTADQVAMGALG
LVLAGAVLLFARPRLRVGSAGLSVRNLLGDRIVGWSEVIGVSFPGGSRWARIDLADDEYI
PVMAIQAVDKDRAVAAMDTVRSLLARYRPDLCAR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MTAAPNDWDVVLRPHWTPLFAYAAAFLIAVAHVAGGLLLKVGSSGVVFQTADQVAMGALGLVLAGAVLLFARPRLRVGSAGLSVRNLLGDRIVGWSEVIGVSFPGGSRWARIDLADDEYIPVMAIQAVDKDRAVAAMDTVRSLLARYRPDLCAR
Prediction	CCCCCCCCCEEEHCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCEEEHHHHHHHHHHHHHHHHHHHHHHCCEEEHCCCEEEEEEEEEEEEEHCCEEEEEEHCCCCCEEEEHCCCCCEEEEHCHCCCCHHHHHHHHHHHHHHHHHHCCCCCCC
Conf.Score	9999999878997775779999999999999999887433678875675567889999999999999998455799679878999856769985445888875899876899869998788754444448999999999999999985566789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MTAAPNDWDVVLRPHWTPLFAYAAAFLIAVAHVAGGLLLKVGSSGVVFQTADQVAMGALGLVLAGAVLLFARPRLRVGSAGLSVRNLLGDRIVGWSEVIGVSFPGGSRWARIDLADDEYIPVMAIQAVDKDRAVAAMDTVRSLLARYRPDLCAR
Prediction	8466677141202143023202310223333323211003345443313332331133333331331333121303147520201112344404163034130475331030204444412021123433640252054025016524764578
	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

CCCCCCCCCEEEHCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCEEEHHHHHHHHHHHHHHHHHHHHHHCCEEEHCCCEEEEEEEEEEEEEHCCEEEEEEHCCCCCEEEEHCCCCCEEEEHCHCCCCHHHHHHHHHHHHHHHHHHCCCCCCC
MTAAPNDWDVVLRPHWTPLFAYAAAFLIAVAHVAGGLLLKVGSSGVVFQTADQVAMGALGLVLAGAVLLFARPRLRVGSAGLSVRNLLGDRIVGWSEVIGVSFPGGSRWARIDLADDEYIPVMAIQAVDKDRAVAAMDTVRSLLARYRPDLCAR

1h2sB

0.15

0.06

0.39

1.15

dPPAS2

----------------GAVFIFVGALTVLFGAIAYGEVTAAAATGDAAAVQEAAVSAILGLIILLGINLGLVAATL------------------------------------------------------------------------------

5awwG

0.17

0.06

0.39

1.13

dPPAS2

--------------MDLLYTLVILFYLGVAGLLVYLVLVQEPKQGAGVTGGLYRLTVILGVVFAALALVIGLPR--------------------------------------------------------------------------------

3jbrE

0.10

0.09

0.90

0.71

MUSTER

MSPT----------EAPKVRVTLFCILVGIVLAMTAVVSDHWAVLSEFTTQKEYSISAAAISVFSLGFLIMGTICALMAFRKKRDYLLRPASMFY-VFAGLCLFVSLEVMRQSVKRMIYYYSWSFACACAAFVLLFLGGISLLLFSL-PR----

1h2sB

0.15

0.06

0.39

0.66

dPPAS

----------------GAVFIFVGALTVLFGAIAYGEVTAAAATGDAAAVQEAAVSAILGLIILLGINLGLVAATL------------------------------------------------------------------------------

4chjA

0.14

0.10

0.71

0.80

wdPPAS

------------------------------------ADLEIGREGEVIQVSKEAFDNWMNRYEAGDTMEVLFPKIDRPKNFMNLTFNQKVRPIQLDDIAAVLYGSKNPVVGFRLASGRAIAFS----KDITDAQCFVSFLDDEIKKNQE-----

3k7mX

0.15

0.13

0.87

0.67

wMUSTER

ENQDLEDLDIPLN-EYVDKLDLPPVSRQFLLAWAWNML---GQPADQASALWMLQLVAAHHYSILGVVLSLDEVFS---NGSAVDAMIPEIRLQTV-VTGID---SGDVVNVTVKDGHAFQAHSVIVA-------PMNTWRRI--VFTPALPER

5da0A2

0.17

0.12

0.69

0.81

wPPAS

F------------PKGETVVMLATVAVTVFTH-------------------DLSLGVLIGVVLSALFFARKVSQSQVTVDGTRTYRVRGQL----HDFLHFDFTHPARRVVIDL---SDAHFW-----D----GSAVGALDKVMLKFM-AASAT

2mawA

0.07

0.03

0.48

1.10

dPPAS2

MPSTSDSSP------SIAQYFASTMIIVGLSVVVTVIVLDPDGGEGGGEGIDRLCLMAFSVFTIICTIGILMSAPNFVEE--------------------------------------------------------------------------

4xfrA2

0.15

0.14

0.88

0.76

PPAS

AAAGARTWAPTLAQLADDRNWAAWTAEVEAAEHGPAVDALLLAPEGRLAGLDADSVARRLGELAARLVLAHGAAGVVATGGDGASAVLAA------QASGIAL-GGVPLGTLTGGQAAGLPVV--GFGEQDVLIRAAQAIRE---RFT------

2qguA

0.11

0.99

0.68

Env-PPAS

VLATIKGDPDLRGGNLQKVFQLVDQKIVPRAFKRTTQIAGRFWSQATPEQQQQIQDGFKSLLIRTYAGALANFRAAADDTDVVVRSTVNNNGEPVALDYRVEKSPNG-WKVYDI-NISGLWLSETYKNQFADVISKRGGVGGLVQFLDEAQLAK

(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=-3.87

Estimated TM-score = 0.30±0.10

Estimated RMSD = 13.9±3.9Å

Download Model 2

C-score=-3.96

Download Model 3

C-score=-3.96

Download Model 4

C-score=-4.95

Download Model 5

C-score=-4.49

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	3ba6A	0.521	4.63	0.072	0.805
2	3i39X	0.521	5.18	0.026	0.903
3	3kdpA	0.519	4.46	0.039	0.812
4	3i04A	0.518	5.12	0.045	0.883
5	1jqkA	0.518	5.09	0.065	0.877
6	4mt1A	0.511	4.83	0.040	0.844
7	1mhsA	0.509	4.41	0.059	0.766
8	3ixzA	0.504	4.75	0.033	0.812
9	3b8cA	0.504	4.81	0.040	0.825
10	3k07A2	0.504	4.74	0.054	0.818

(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	0.04	2	4f4sN	EFO	Rep, Mult	58,59,62
2	0.04	2	5l1gB	GYB	Rep, Mult	28,29
3	0.04	2	1jh0L	BPH	Rep, Mult	22,25,26,30,57
4	0.04	2	3ar3A	PTY	Rep, Mult	102,141,145,148,149
5	0.04	2	3huxH	MG	Rep, Mult	36,129,130
6	0.04	2	2c88A	NA	Rep, Mult	61,62,63,64,65,86
7	0.04	2	1pt8A	ACO	Rep, Mult	105,106,126
8	0.02	1	1k77A	MG	Rep, Mult	128,129
9	0.02	1	3ar3A	PTY	Rep, Mult	61,64,68,72,121
10	0.02	1	3n92A	BGC	Rep, Mult	95,96,104,105
11	0.02	1	3wmnA	MQ8	Rep, Mult	33,37
12	0.02	1	2agvA	PTY	Rep, Mult	61,132,136,139,140
13	0.02	1	2h9dD	CA	Rep, Mult	49,52
14	0.02	1	3akkA	MG	Rep, Mult	86,116
15	0.02	1	1vf5S	III	Rep, Mult	68,69
16	0.02	1	2eauA	PTY	Rep, Mult	139,143,147
17	0.02	1	4fnnA	STE	Rep, Mult	64,67
18	0.02	1	3wmoP	BCL	Rep, Mult	70,71
19	0.02	1	2gjpA	GLC	Rep, Mult	95,109
20	0.02	1	3a0bZ	CLA	Rep, Mult	30,33

	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	2imcB	0.447	4.26	0.050	0.688	3.4.24.69	NA
2	0.060	3i39X	0.521	5.18	0.026	0.903	1.2.99.2	101,120,122
3	0.060	2vkzG	0.461	5.13	0.060	0.812	2.3.1.38,3.1.2.14	66,96
4	0.060	1mhsA	0.509	4.41	0.059	0.766	3.6.3.6	NA
5	0.060	3b8eC	0.505	4.75	0.046	0.831	3.6.3.9	23,66,94
6	0.060	2r8qA	0.459	4.78	0.101	0.753	3.1.4.17	30
7	0.060	1eulA	0.503	4.47	0.052	0.766	3.6.3.8	NA
8	0.060	1q50A	0.455	5.21	0.090	0.825	5.3.1.9	NA
9	0.060	2w2dA	0.448	4.22	0.050	0.695	3.4.24.69	NA
10	0.060	2f89F	0.463	3.72	0.048	0.656	2.5.1.1,2.5.1.10	76,103
11	0.060	2o2dB	0.459	4.98	0.076	0.812	5.3.1.9	NA
12	0.060	1t3cA	0.448	4.16	0.050	0.682	3.4.24.69	NA
13	0.060	1z0hB	0.360	5.17	0.065	0.643	3.4.24.69	NA
14	0.060	1hbmA	0.459	4.33	0.093	0.695	2.8.4.1	NA
15	0.060	3b8eA	0.506	4.86	0.040	0.825	3.6.3.9	NA
16	0.060	3ffzA	0.476	4.51	0.049	0.760	3.4.24.69	NA
17	0.060	1zn3A	0.447	4.17	0.050	0.682	3.4.24.69	NA
18	0.060	1e1hC	0.315	5.33	0.078	0.597	3.4.24.69	133,136
19	0.060	1jqkF	0.519	5.08	0.065	0.877	1.2.99.2	64,100,142

(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	0.25	0.506	4.86	0.04	0.82	3b8eA	GO:0000166 GO:0002028 GO:0005391 GO:0005524 GO:0005886 GO:0005890 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0010107 GO:0010248 GO:0015991 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0030955 GO:0031402 GO:0036376 GO:0042383 GO:0043231 GO:0046872 GO:0051117 GO:0086009 GO:0090662 GO:1990573
1	0.07	0.498	4.51	0.07	0.77	3w5bA	GO:0000166 GO:0005388 GO:0005509 GO:0005524 GO:0005783 GO:0005789 GO:0005793 GO:0006810 GO:0006811 GO:0006816 GO:0006942 GO:0016020 GO:0016021 GO:0016529 GO:0016787 GO:0031448 GO:0031673 GO:0031674 GO:0033017 GO:0045988 GO:0046872 GO:0048471 GO:0070588
2	0.06	0.504	4.75	0.03	0.81	3ixzA	GO:0000166 GO:0000287 GO:0005391 GO:0005524 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0008900 GO:0010107 GO:0010248 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0036376 GO:0043231 GO:0046872
3	0.06	0.522	5.26	0.05	0.90	3i01A	GO:0003824 GO:0006091 GO:0015977 GO:0016151 GO:0016491 GO:0018492 GO:0043885 GO:0046872 GO:0051536 GO:0051539 GO:0055114
4	0.06	0.509	4.41	0.06	0.77	1mhsA	GO:0000166 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0043231 GO:0046872 GO:0051453 GO:1902600
5	0.06	0.504	4.81	0.04	0.82	3b8cA	GO:0000166 GO:0000287 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0046872 GO:0051453
6	0.06	0.468	4.90	0.04	0.77	3a3yA	GO:0000166 GO:0005391 GO:0005524 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0010248 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0090662
7	0.06	0.518	5.09	0.07	0.88	1jqkA	GO:0003824 GO:0005737 GO:0005886 GO:0006091 GO:0016020 GO:0016151 GO:0016491 GO:0018492 GO:0043885 GO:0046872 GO:0051536 GO:0051539 GO:0055114
8	0.06	0.485	5.10	0.05	0.84	3cf4A	GO:0003824 GO:0005506 GO:0006084 GO:0015948 GO:0016151 GO:0016491 GO:0018492 GO:0019385 GO:0043885 GO:0046872 GO:0051536 GO:0051539 GO:0055114
9	0.06	0.367	4.47	0.10	0.55	4umvA	GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
10	0.06	0.521	5.18	0.03	0.90	3i39X	GO:0003824 GO:0005737 GO:0005886 GO:0006091 GO:0016020 GO:0016151 GO:0016491 GO:0018492 GO:0019415 GO:0043885 GO:0046872 GO:0051536 GO:0051539 GO:0055114
11	0.06	0.370	5.38	0.06	0.67	1oj7A	GO:0000302 GO:0005829 GO:0008106 GO:0008270 GO:0016491 GO:0018455 GO:0033721 GO:0046872 GO:0055114 GO:1990002
12	0.06	0.425	4.25	0.12	0.61	4bbjA	GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0046872 GO:0098655
13	0.06	0.337	4.65	0.07	0.55	2caiB	GO:0004364 GO:0016740
14	0.06	0.409	5.32	0.08	0.75	3j09A	GO:0000166 GO:0005507 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
15	0.06	0.320	4.87	0.06	0.53	3hklB	GO:0000166 GO:0001934 GO:0004672 GO:0004713 GO:0004714 GO:0005524 GO:0005886 GO:0006468 GO:0007275 GO:0007528 GO:0007613 GO:0008582 GO:0009897 GO:0010628 GO:0010629 GO:0014850 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0018108 GO:0019901 GO:0030054 GO:0030154 GO:0031594 GO:0032224 GO:0042995 GO:0043113 GO:0045202 GO:0045211 GO:0045887 GO:0046777 GO:0046872 GO:0048678 GO:0050731 GO:0051602 GO:0060041 GO:0060291 GO:0090102
16	0.06	0.342	4.67	0.05	0.55	4v7rAD	GO:0000028 GO:0002181 GO:0003723 GO:0003729 GO:0003735 GO:0005737 GO:0005840 GO:0006407 GO:0006412 GO:0006450 GO:0015935 GO:0019843 GO:0022627 GO:0030529
17	0.06	0.326	4.77	0.04	0.53	1u3iA	GO:0004364 GO:0016740
18	0.06	0.336	3.71	0.01	0.48	1nosA	GO:0001542 GO:0001666 GO:0004517 GO:0005102 GO:0005516 GO:0005622 GO:0005737 GO:0005777 GO:0005829 GO:0006527 GO:0006801 GO:0006809 GO:0006954 GO:0007263 GO:0007623 GO:0010181 GO:0010629 GO:0016491 GO:0018119 GO:0020037 GO:0030863 GO:0031284 GO:0032310 GO:0032496 GO:0034617 GO:0034618 GO:0035690 GO:0042127 GO:0042177 GO:0042742 GO:0042803 GO:0045776 GO:0045909 GO:0046872 GO:0048471 GO:0050660 GO:0050796 GO:0051712 GO:0055114 GO:0071222 GO:0071345 GO:0071346 GO:0071407 GO:0072604 GO:0072606 GO:1900015

Consensus prediction of GO terms

Molecular Function	GO:0008556	GO:0015081	GO:0031420	GO:0019899	GO:0005524
GO-Score	0.59	0.59	0.49	0.49	0.38
Biological Processes	GO:0006875	GO:0055075	GO:0055078	GO:0071436	GO:0030004	GO:0090662	GO:0015988	GO:0071805	GO:0098739	GO:0010959	GO:0042391
GO-Score	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.49	0.49	0.49
Cellular Component	GO:0090533	GO:0098797	GO:0005887	GO:0043231
GO-Score	0.49	0.49	0.49	0.34

(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 Rv1417

[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]