I-TASSER results

Input Sequence in FASTA format

>protein (94 residues)
MGGPFDADAEAHFDEVAEAFAKLTNVDRDVGVDLEKELCMTVEADDRSDALVTRRLLPRV
PRCIPLAARLAPGTIGCPSFWNPIATGGASRQAL

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MGGPFDADAEAHFDEVAEAFAKLTNVDRDVGVDLEKELCMTVEADDRSDALVTRRLLPRVPRCIPLAARLAPGTIGCPSFWNPIATGGASRQAL
Prediction	CCCCCCCCHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHEEEEHCCCCCCHHHHHHHCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCC
Conf.Score	9998888667879999999999877875558875445444544578765466665556787445677764898778987777656788754469
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MGGPFDADAEAHFDEVAEAFAKLTNVDRDVGVDLEKELCMTVEADDRSDALVTRRLLPRVPRCIPLAARLAPGTIGCPSFWNPIATGGASRQAL
Prediction	8734254625431440151134135244623351455113314365444231144014413401410342343323034223323434454648
	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

CCCCCCCCHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHEEEEHCCCCCCHHHHHHHCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCC
MGGPFDADAEAHFDEVAEAFAKLTNVDRDVGVDLEKELCMTVEADDRSDALVTRRLLPRVPRCIPLAARLAPGTIGCPSFWNPIATGGASRQAL

3lnoB

0.27

0.21

0.80

0.66

MUSTER

-----NASQEAFENKLYANLEAV--IDPELGVDI--NLGLDVTADENNNAVIT----TTSIGC-PAGQIVSPEEV--P-PWSK--ERSRAKIAL

2jv7A

0.21

0.17

0.81

0.69

dPPAS

-DQPSVGDAFDKYNEAVRVFTQLSSAANCDWAACLSSL----SASSAACIAAVGELGLDVPLDLACAATATSSTEACKGLW-------------

3lnoB

0.27

0.21

0.80

0.70

wdPPAS

-----NASQEAFENKLYANLEAV--IDPELGVDI--NLGLDVTADENNNAVIT----TTSIGC-PAGQIVSPEVV--PP-WSK--ERSRAKIAL

3lnoB

0.27

0.21

0.79

0.67

wMUSTER

------ASQEAFENKLYANLEAV--IDPELGVDI--NLGLDVTADENNNAVIT----TTSIGC-PAGQIVSPEEV--P-PWSK--ERSRAKIAL

3lnoB

0.27

0.21

0.80

0.69

wPPAS

-----NASQEAFENKLYANLEAV--IDPELGVDI--NLGLDVTADENNNAVIT----TTSIGC-PAGQIVSPEEV--P-PWSK--ERSRAKIAL

3lnoB

0.26

0.21

0.83

0.73

dPPAS2

-----NASQEAFENKLYANLEAV--IDPELGVDIV-NLGLDVTADENNNAVIT----TTSIGC-PAGQIVSPEVNEIP-PWSK--ERSRAKIAL

3lnoB

0.26

0.21

0.82

0.74

PPAS

-----NASQEAFENKLYANLEAV--IDPELGVDI--NLGLDVTADENNNAVIT----TTSIGC-PAGQIVSPEVNEIP-PWSK--ERSRAKIAL

3lnoB

0.26

0.21

0.83

0.85

Env-PPAS

-----NASQEAFENKLYANLEAV--IDPELGVDIV-NLGLDVTADENNNAVIT----TTSIGC-PAGQIVSPEVNEIP-PWSK--ERSRAKIAL

4xkzA2

0.21

0.17

0.83

0.66

MUSTER

-----DAAAEGDIEWVKALMLGVRQIRGEMNISMAKRIDIILKNAS----PSDHRRL----DNEPLLMKLALESI---RVLEAGEEAPMSATAL

4xkzA2

0.16

0.13

0.82

0.66

dPPAS

-----DAAAEGDIEWVKALMLGVRQIRGEMNISMAKRIDIILKNASPSDHRRLADNEP----LLMKLAKLESIRV--------LEAGEEAPMSA

(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=-2.45

Estimated TM-score = 0.43±0.14

Estimated RMSD = 9.1±4.6Å

Download Model 2

C-score=-3.46

Download Model 3

C-score=-3.74

Download Model 4

C-score=-4.21

Download Model 5

C-score=-4.06

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	2i53A	0.586	3.26	0.088	0.904
2	3wrnA	0.578	3.44	0.045	0.872
3	1ivzA	0.576	3.02	0.063	0.830
4	1n4mA	0.575	3.56	0.043	0.968
5	2vxoB	0.575	3.38	0.036	0.862
6	4zadA	0.571	3.11	0.070	0.862
7	4s13A	0.565	3.03	0.120	0.830
8	2ql8B	0.562	2.91	0.025	0.787
9	4jzaA	0.562	4.03	0.087	0.915
10	2ywcA3	0.560	3.30	0.086	0.840

(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	0.14	14	3a0gA	OXY	Rep, Mult	12,16
2	0.10	10	2wfyB	III	Rep, Mult	12,16,19,22,47,51,52,66,67,68
3	0.06	6	4evdA	CD	Rep, Mult	14,15,18
4	0.05	5	3mnnG	PTW	Rep, Mult	17,18,21
5	0.04	4	1sumB	FE	Rep, Mult	6,10
6	0.03	3	2vmaA	CA	Rep, Mult	10,14
7	0.02	2	4il6R	HEM	Rep, Mult	19,23
8	0.02	2	3msaA	B3R	Rep, Mult	21,34,56,60
9	0.02	2	4ez1C	MN	Rep, Mult	8,12
10	0.01	1	3tcsA	MG	Rep, Mult	53,56
11	0.01	1	1l0oB	MG	Rep, Mult	24,25
12	0.01	1	2vl1C	III	Rep, Mult	4,6,46
13	0.01	1	1espA	CA	Rep, Mult	24,33,37

	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	2cjlA	0.509	3.41	0.013	0.755	3.2.1.14	NA
2	0.060	3cqlA	0.539	3.61	0.037	0.830	3.2.1.14	NA
3	0.060	2vxoB	0.575	3.38	0.036	0.862	6.3.5.2	NA
4	0.060	2iobB	0.522	4.10	0.066	0.872	3.5.1.78,6.3.1.8	17,19
5	0.060	1yfeA	0.508	3.66	0.079	0.798	4.2.1.2	NA
6	0.060	1nyeD	0.530	3.38	0.063	0.819	1.11.1.15	10,17,41,72
7	0.060	1lbuA	0.534	3.21	0.081	0.777	3.4.17.14	NA
8	0.060	1gpmA	0.560	3.36	0.120	0.851	6.3.5.2	NA
9	0.060	3dvaA	0.518	3.68	0.038	0.808	1.2.4.1	55
10	0.060	2dr9A	0.522	3.35	0.062	0.840	2.7.7.21,2.7.7.25	NA
11	0.060	1xo2A	0.534	3.47	0.058	0.851	2.7.11.22	59
12	0.060	3ifgA	0.459	4.27	0.070	0.851	1.2.1.16	NA
13	0.060	1espA	0.531	3.59	0.043	0.808	3.4.24.28	NA
14	0.060	2pfmA	0.507	3.95	0.068	0.840	4.3.2.2	NA
15	0.060	8tlnE	0.535	3.65	0.033	0.819	3.4.24.27	NA
16	0.060	1bqbA	0.516	4.05	0.065	0.830	3.4.21.19,3.4.24.29	NA
17	0.060	1f1oA	0.444	3.19	0.079	0.681	4.3.2.2	35
18	0.060	1wvuB	0.513	3.42	0.040	0.755	3.2.1.14	NA
19	0.060	1cnsA	0.462	3.97	0.048	0.808	3.2.1.14	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	0.17	0.547	3.68	0.06	0.89	3ddqD	GO:0000079 GO:0005634 GO:0005737 GO:0007049 GO:0007067 GO:0010389 GO:0019901 GO:0051301
1	0.07	0.566	3.42	0.02	0.89	2ivxA	GO:0000079 GO:0001223 GO:0003682 GO:0004674 GO:0005634 GO:0005654 GO:0005737 GO:0006351 GO:0006355 GO:0006366 GO:0006368 GO:0006468 GO:0007049 GO:0008024 GO:0016032 GO:0016538 GO:0019085 GO:0019086 GO:0019901 GO:0042795 GO:0045737 GO:0045944 GO:0048471 GO:0051147 GO:0051301 GO:0070063 GO:0097322 GO:1901409
2	0.07	0.576	3.02	0.06	0.83	1ivzA	GO:0009897 GO:0016020 GO:0016021
3	0.07	0.504	3.47	0.10	0.83	2w96A	GO:0000082 GO:0000122 GO:0000307 GO:0000320 GO:0001889 GO:0001934 GO:0003714 GO:0004672 GO:0005622 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005923 GO:0006351 GO:0006355 GO:0006468 GO:0006974 GO:0007049 GO:0007595 GO:0008134 GO:0008284 GO:0010033 GO:0010039 GO:0010165 GO:0010243 GO:0010971 GO:0014070 GO:0016020 GO:0016055 GO:0016301 GO:0016538 GO:0017053 GO:0019899 GO:0019901 GO:0030178 GO:0030857 GO:0030968 GO:0031100 GO:0031571 GO:0032026 GO:0032355 GO:0032403 GO:0033197 GO:0033327 GO:0033598 GO:0033601 GO:0042493 GO:0042826 GO:0043627 GO:0044321 GO:0045444 GO:0045471 GO:0045737 GO:0045787 GO:0048545 GO:0051301 GO:0051384 GO:0051412 GO:0051592 GO:0051726 GO:0060070 GO:0060749 GO:0070064 GO:0070141 GO:0071157 GO:0071310 GO:0097421 GO:2000045
4	0.07	0.586	3.26	0.09	0.90	2i53A	GO:0000079 GO:0002944 GO:0002945 GO:0004674 GO:0004693 GO:0005634 GO:0005654 GO:0006351 GO:0006355 GO:0006366 GO:0006368 GO:0006468 GO:0006974 GO:0007049 GO:0007067 GO:0008353 GO:0016538 GO:0019901 GO:0042795 GO:0044828 GO:0045737 GO:0045944 GO:0051301 GO:0071157 GO:2001165
5	0.07	0.537	3.55	0.07	0.90	5hbhB	GO:0000151 GO:0000307 GO:0004674 GO:0005634 GO:0005654 GO:0006351 GO:0006355 GO:0006367 GO:0006468 GO:0016538 GO:0016567 GO:0016592 GO:0045737 GO:0045944 GO:0061630 GO:0090209 GO:1901409
6	0.07	0.557	3.60	0.03	0.89	2w2hA	GO:0000307 GO:0003677 GO:0003682 GO:0005634 GO:0005654 GO:0006351 GO:0006355 GO:0006468 GO:0007049 GO:0008024 GO:0016032 GO:0016538 GO:0017069 GO:0044212 GO:0045737 GO:0045944 GO:0051301 GO:0097322 GO:1900364 GO:1901409
7	0.07	0.540	3.25	0.06	0.83	4wimB	GO:0003921 GO:0003922 GO:0005524 GO:0005829 GO:0006164 GO:0006177 GO:0016462 GO:0016874
8	0.07	0.558	3.73	0.05	0.97	4ellB	GO:0000075 GO:0000082 GO:0000083 GO:0000122 GO:0000785 GO:0001047 GO:0001102 GO:0003677 GO:0003700 GO:0003713 GO:0005634 GO:0005654 GO:0005667 GO:0005819 GO:0006338 GO:0006351 GO:0006355 GO:0006357 GO:0006469 GO:0006915 GO:0007049 GO:0007050 GO:0007070 GO:0007093 GO:0007265 GO:0007346 GO:0008024 GO:0008134 GO:0008285 GO:0010629 GO:0016032 GO:0016514 GO:0016568 GO:0016605 GO:0019899 GO:0019900 GO:0030182 GO:0030521 GO:0031134 GO:0031175 GO:0031625 GO:0034088 GO:0034349 GO:0035189 GO:0035914 GO:0042551 GO:0042802 GO:0043353 GO:0043433 GO:0043550 GO:0045445 GO:0045651 GO:0045786 GO:0045842 GO:0045879 GO:0045892 GO:0045893 GO:0045930 GO:0045944 GO:0048565 GO:0048667 GO:0050680 GO:0050681 GO:0051146 GO:0051219 GO:0051301 GO:0051402 GO:0051726 GO:0071459 GO:0071466 GO:0071922 GO:0071930 GO:0090230 GO:0097284 GO:2000134 GO:2000679
9	0.07	0.552	3.30	0.06	0.84	3tqiA	GO:0000166 GO:0003921 GO:0003922 GO:0005524 GO:0005829 GO:0006164 GO:0006177 GO:0006541 GO:0016462 GO:0016874
10	0.07	0.560	3.36	0.12	0.85	1gpmA	GO:0000166 GO:0003921 GO:0003922 GO:0005524 GO:0005829 GO:0006164 GO:0006177 GO:0006541 GO:0016462 GO:0016874 GO:0042802
11	0.07	0.559	3.36	0.07	0.85	2dplA	GO:0000166 GO:0003922 GO:0005524 GO:0006164 GO:0006177 GO:0016462 GO:0016874
12	0.07	0.498	3.34	0.05	0.73	2e7vA	GO:0004252 GO:0005576 GO:0005886 GO:0005887 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016787 GO:0070062
13	0.07	0.552	3.77	0.06	0.84	4kw3A	GO:0019079
14	0.07	0.558	3.61	0.03	0.96	4yooA	GO:0000122 GO:0005634 GO:0005654 GO:0005667 GO:0006351 GO:0006355 GO:0006357 GO:0007049 GO:0008134 GO:0010629 GO:0016032 GO:0016568 GO:0043550 GO:0045944 GO:0051726 GO:1990841
15	0.07	0.555	3.52	0.08	0.86	3uowB	GO:0003921 GO:0003922 GO:0005524 GO:0005829 GO:0006164 GO:0006177 GO:0016462 GO:0016874
16	0.07	0.575	3.38	0.04	0.86	2vxoB	GO:0000166 GO:0003921 GO:0003922 GO:0005524 GO:0005737 GO:0005829 GO:0006164 GO:0006177 GO:0006541 GO:0009113 GO:0009168 GO:0016462 GO:0016874
17	0.07	0.575	3.46	0.04	0.87	4pp4A	GO:0000166 GO:0003677 GO:0005524 GO:0006260 GO:0016032 GO:0019079 GO:0039526 GO:0039592 GO:0039645 GO:0039685 GO:0060153
18	0.07	0.549	4.02	0.03	0.90	1jkwA	GO:0000082 GO:0000086 GO:0005634 GO:0005654 GO:0005675 GO:0006283 GO:0006294 GO:0006351 GO:0006355 GO:0006361 GO:0006362 GO:0006363 GO:0006366 GO:0006367 GO:0006368 GO:0006370 GO:0006468 GO:0007049 GO:0008094 GO:0008353 GO:0016301 GO:0016310 GO:0016538 GO:0019907 GO:0045737 GO:0045944 GO:0070985 GO:1901409

Consensus prediction of GO terms

Molecular Function	GO:0019887	GO:0019901
GO-Score	0.37	0.33
Biological Processes	GO:0000280	GO:1903506	GO:2000112	GO:0045787	GO:1904031	GO:0071902	GO:0010468	GO:1901990	GO:1902749	GO:0000086	GO:0051301
GO-Score	0.45	0.37	0.37	0.37	0.37	0.37	0.37	0.35	0.35	0.35	0.33
Cellular Component	GO:0031981
GO-Score	0.37

(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 Rv3047c

[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]