I-TASSER results

Input Sequence in FASTA format

>protein (118 residues)
MLIIALVLALIGLLALVFAVVTSNQLVAWVCIGASVLGVALLIVDALRERQQGGADEADG
AGETGVAEEADVDYPEEAPEESQAVDAGVIGSEEPSEEASEATEESAVSADRSDDSAK

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MLIIALVLALIGLLALVFAVVTSNQLVAWVCIGASVLGVALLIVDALRERQQGGADEADGAGETGVAEEADVDYPEEAPEESQAVDAGVIGSEEPSEEASEATEESAVSADRSDDSAK
Prediction	CHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Conf.Score	5789999999999999999864868999999999999999999999997555777777877788877788888998888667888888888888888888888888865678999999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MLIIALVLALIGLLALVFAVVTSNQLVAWVCIGASVLGVALLIVDALRERQQGGADEADGAGETGVAEEADVDYPEEAPEESQAVDAGVIGSEEPSEEASEATEESAVSADRSDDSAK
Prediction	4121113323323331321133433321111231233122111021035356465665655655555764536446645765446746456464555646554666444574667778
	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

CHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MLIIALVLALIGLLALVFAVVTSNQLVAWVCIGASVLGVALLIVDALRERQQGGADEADGAGETGVAEEADVDYPEEAPEESQAVDAGVIGSEEPSEEASEATEESAVSADRSDDSAK

4behB

0.19

0.14

0.75

1.31

wPPAS

M-VASYLLAALG-AKDIKKILDS---DDRLNKVISELG----IEDVIAQGIGKAGGAVAVSAAPGSAAPAAGSAPAAAEEKKDEKKEESEESDDDMGD--------------------

4behB

0.13

0.11

0.82

1.21

PPAS

M-VASYLLAALG-AKDIKKILDIEADDDRLNKVISELG----IEDVIAQGIGKLASVPAGGAVAVSAAPGSAAPAAGSAPAAAEEKKDEKKEESEESDDDMG-D--------------

4behA

0.23

0.18

0.76

1.20

wPPAS

MIYSALILTEDKINALIKAAVNVE--PFWPGLFAKALNV---IGSLICNVGAGGPAPAAGAAPAGGPAPSTAAAPAEEKKVEAKKEESEESDDD---D--------------------

4behA

0.23

0.18

0.76

1.06

PPAS

MIYSALILHEDKINALIKAA--VNVEPFWPGLFAKALNV---IGSLICNVGAGGPAPAAGAAPAGGPAPSTAAAPAEEKKVEAKKEESEESDDD---D--------------------

1p49A1

0.18

0.07

0.37

1.20

wPPAS

KRLVFLPLQIVGVTLLTLAALNG-VFFSLLFLAALILTLFLGFLH-------------------------------------------------------------------------

2mm4A

0.20

0.08

0.42

1.12

wPPAS

VNSVLLFLAFVVFLLVTLAILTALRLAAYAAIVVSLVKPTVYVYSRVKNL--------------------------------------------------------------------

2mmuA

0.17

0.07

0.39

1.11

wPPAS

FVSLFIGLMLIGLIWLMVFQLLG-PWNYAIAFAFMITGLLLTMR-----HLE------------------------------------------------------------------

2mi2A

0.16

0.14

0.86

0.98

MUSTER

MFIGFSELLLVFIIGLVVL---PQRLPVAVKTVAGWIRALRSLATTVQNELTQELKLQEFQDSLKKVEKASLTNLTPELKASMDELRQAAESMKRSYVANDPLEH-------------

4behA

0.13

0.96

0.87

dPPAS

ASVSELACIYSALILHDDEVTVTEDKINALIKAAGVNVEPFWPGLFAKALANVNIGSLICNVGAGGPAPAAGAAPAGGPAPSTAAAPAEEKKVEAKKEESEESDDDMGFGLFD-----

4behB

0.14

0.12

0.82

0.99

wdPPAS

M-VASYLLAALG-AKDIKKILDSEADDDRLNKVISELG----IEDVIAQGIGKLASVPAGGAVAVSAAPGSAAPAAGSAPAAAEEKKDEKKEESEESDDDMG--D-------------

(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=-4.01

Estimated TM-score = 0.29±0.09

Estimated RMSD = 13.6±4.0Å

Download Model 2

C-score=-4.02

Download Model 3

C-score=-4.32

Download Model 4

C-score=-4.39

Download Model 5

C-score=-4.32

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	4behA	0.660	2.13	0.162	0.797
2	3chnS	0.462	4.27	0.065	0.831
3	4bedA	0.445	4.92	0.063	0.839
4	4o9xA	0.442	4.97	0.062	0.839
5	5ca8A	0.438	4.51	0.035	0.754
6	3dmkA	0.435	4.83	0.071	0.814
7	2q2eB	0.423	4.58	0.048	0.780
8	4pjuA	0.419	5.02	0.037	0.822
9	2uvcG	0.417	4.94	0.087	0.805
10	3t5oA	0.410	4.35	0.022	0.737

(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	0.08	4	2q9dA	MTN	Rep, Mult	28,31
2	0.06	3	4xk8L	CLA	Rep, Mult	13,42
3	0.06	3	3ze3D	78M	Rep, Mult	29,32,36,40
4	0.06	3	1zyrM	STD	Rep, Mult	14,15,16,18,21
5	0.04	2	2bf0X	CA	Rep, Mult	37,40
6	0.04	2	2ppbC	STD	Rep, Mult	14,18,21,28,30
7	0.04	2	4ag5C	MG	Rep, Mult	45,49
8	0.04	2	1j95A	TBA	Rep, Mult	22,36
9	0.04	2	1bjeA	AZI	Rep, Mult	13,37
10	0.02	1	3ddlB	PCW	Rep, Mult	8,12,16
11	0.02	1	4bo7D	J2T	Rep, Mult	2,6,29,33

	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	1yfeA	0.352	4.78	0.048	0.627	4.2.1.2	NA
2	0.060	3btaA	0.355	5.45	0.018	0.771	3.4.24.69	NA
3	0.060	2pffD	0.367	5.80	0.060	0.822	2.3.1.86	NA
4	0.060	3hz3A	0.409	4.90	0.089	0.780	2.4.1.5	17,38
5	0.060	3netA	0.367	3.41	0.028	0.525	6.1.1.21	5,16,38
6	0.060	2jgdA	0.406	3.28	0.019	0.585	1.2.4.2	NA
7	0.060	1zvuA	0.356	5.59	0.074	0.771	5.99.1.-	NA
8	0.060	1hm9B	0.249	4.73	0.042	0.466	2.3.1.157,2.7.7.23	NA
9	0.060	1p58A	0.359	4.31	0.019	0.627	2.7.7.48	NA
10	0.060	3c8xA	0.200	4.95	0.019	0.364	2.7.10.1	28,46
11	0.060	1j3uA	0.345	4.41	0.008	0.593	4.3.1.1	NA
12	0.060	2iw5A	0.307	5.09	0.057	0.593	1.-.-.-	NA
13	0.060	2hvgA	0.357	5.20	0.036	0.695	4.3.2.2	NA
14	0.060	2q2eB	0.423	4.58	0.048	0.780	5.99.1.3	8
15	0.060	2v0nA	0.349	4.35	0.101	0.576	2.7.7.65	37
16	0.060	1mhsA	0.374	4.25	0.065	0.627	3.6.3.6	NA
17	0.060	1f1oA	0.312	4.61	0.009	0.559	4.3.2.2	NA
18	0.060	3gtdA	0.351	4.32	0.036	0.593	4.2.1.2	NA
19	0.060	1vdkA	0.353	4.36	0.034	0.602	4.2.1.2	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	0.660	2.13	0.16	0.80	4behA	GO:0000184 GO:0002181 GO:0003735 GO:0005622 GO:0005737 GO:0005829 GO:0005840 GO:0005925 GO:0006364 GO:0006412 GO:0006413 GO:0006414 GO:0006614 GO:0019083 GO:0022625 GO:0030295 GO:0030529 GO:0030687 GO:0032147 GO:0045860 GO:0070062 GO:0070180
1	0.06	0.462	4.27	0.07	0.83	3chnS	GO:0001580 GO:0001792 GO:0001895 GO:0002415 GO:0005576 GO:0005615 GO:0005886 GO:0005887 GO:0007173 GO:0016020 GO:0016021 GO:0038093 GO:0043113 GO:0043235 GO:0070062
2	0.06	0.264	4.64	0.01	0.49	4u7mA	GO:0007605 GO:0016020 GO:0016021 GO:0032474 GO:0060384
3	0.06	0.290	2.69	0.15	0.38	3a1yA	GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0006414 GO:0030529
4	0.06	0.254	5.13	0.06	0.48	2c5dC	GO:0000166 GO:0001618 GO:0001764 GO:0001779 GO:0001786 GO:0001961 GO:0001974 GO:0002376 GO:0004672 GO:0004713 GO:0004714 GO:0005524 GO:0005615 GO:0005622 GO:0005886 GO:0005887 GO:0006468 GO:0006909 GO:0006954 GO:0007165 GO:0007167 GO:0007283 GO:0009986 GO:0016020 GO:0016021 GO:0016032 GO:0016301 GO:0016310 GO:0016740 GO:0018108 GO:0021885 GO:0030154 GO:0030168 GO:0031668 GO:0032689 GO:0032720 GO:0032825 GO:0032940 GO:0034101 GO:0034446 GO:0035457 GO:0042698 GO:0043066 GO:0043277 GO:0043491 GO:0043524 GO:0044228 GO:0045087 GO:0046718 GO:0046982 GO:0048010 GO:0048469 GO:0048549 GO:0051250 GO:0051897 GO:0060068 GO:0070062 GO:0071222 GO:0097028 GO:2000669
5	0.06	0.295	2.84	0.14	0.39	4v3pLt	GO:0003735 GO:0005622 GO:0005840 GO:0006414 GO:0030529
6	0.06	0.295	2.84	0.24	0.39	4v6iBt	GO:0002181 GO:0003735 GO:0005622 GO:0005737 GO:0005840 GO:0006414 GO:0022625 GO:0030295 GO:0030529 GO:0030687 GO:0032147 GO:0045860 GO:0070180
7	0.06	0.343	4.68	0.04	0.62	2v5yA	GO:0001937 GO:0004721 GO:0004725 GO:0005001 GO:0005737 GO:0005887 GO:0005911 GO:0005913 GO:0006470 GO:0007155 GO:0007156 GO:0007165 GO:0010596 GO:0010842 GO:0016020 GO:0016021 GO:0016311 GO:0016525 GO:0016787 GO:0016791 GO:0030027 GO:0031175 GO:0031290 GO:0035335 GO:0042493 GO:0042802 GO:0045296 GO:0045909 GO:0048471
8	0.06	0.263	3.71	0.12	0.40	3hdlA	GO:0004601 GO:0005576 GO:0006979 GO:0016491 GO:0020037 GO:0042744 GO:0046872 GO:0055114 GO:0098869
9	0.06	0.225	4.49	0.02	0.39	4hh8A	GO:0016020 GO:0016021
10	0.06	0.212	4.51	0.01	0.40	1nqbA	GO:0003823 GO:0006910 GO:0006911 GO:0006958 GO:0009897 GO:0034987 GO:0042571 GO:0042742 GO:0045087 GO:0050853 GO:0050871 GO:0072562
11	0.06	0.226	4.08	0.03	0.36	3bp5B	GO:0005886 GO:0016020 GO:0016021 GO:0032689 GO:0032693 GO:0042102 GO:0042130 GO:0046007 GO:0070062
12	0.06	0.225	4.39	0.01	0.39	1ry7B	GO:0000165 GO:0000166 GO:0001501 GO:0001958 GO:0002062 GO:0003416 GO:0004672 GO:0004713 GO:0004714 GO:0005007 GO:0005088 GO:0005524 GO:0005576 GO:0005634 GO:0005737 GO:0005783 GO:0005794 GO:0005886 GO:0005887 GO:0005925 GO:0006468 GO:0006915 GO:0007259 GO:0007267 GO:0008284 GO:0008543 GO:0009986 GO:0010518 GO:0014066 GO:0016020 GO:0016021 GO:0016023 GO:0016301 GO:0016303 GO:0016310 GO:0016740 GO:0017134 GO:0018108 GO:0030133 GO:0030282 GO:0031410 GO:0035988 GO:0036092 GO:0042511 GO:0042517 GO:0043410 GO:0043547 GO:0043552 GO:0046777 GO:0046854 GO:0046934 GO:0048015 GO:0048640 GO:0060349 GO:0070374 GO:0070977 GO:1902178
13	0.06	0.208	3.71	0.03	0.32	1vpkA	GO:0003677 GO:0003887 GO:0005737 GO:0006260 GO:0008408 GO:0009360 GO:0016740 GO:0016779 GO:0071897 GO:0090305
14	0.06	0.174	4.75	0.01	0.32	2gjjA
15	0.06	0.277	5.19	0.06	0.56	2jllA	GO:0005886 GO:0007155 GO:0007158 GO:0016020 GO:0016021 GO:0030424
16	0.06	0.229	4.81	0.01	0.42	3mnvA
17	0.06	0.215	4.44	0.02	0.38	4bfiA	GO:0004872 GO:0005886 GO:0009897 GO:0016020 GO:0016021 GO:0043235
18	0.06	0.209	4.52	0.01	0.36	2p1yA

Consensus prediction of GO terms

Molecular Function	GO:0005198	GO:0019887	GO:0019209	GO:0019843
GO-Score	0.52	0.42	0.42	0.42
Biological Processes	GO:0006412	GO:0042254	GO:0006613	GO:0045859	GO:0001934	GO:0016072	GO:0032774	GO:0033674	GO:0034470	GO:0045047	GO:0000956	GO:0019080
GO-Score	0.52	0.42	0.42	0.42	0.42	0.42	0.42	0.42	0.42	0.42	0.42	0.42
Cellular Component	GO:0005924	GO:0015934	GO:0022626	GO:0030684	GO:0070062
GO-Score	0.42	0.42	0.42	0.42	0.30

(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 Rv2144c

[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]