I-TASSER results

Input Sequence in FASTA format

>protein (108 residues)
MFQISPEQWMHSAAQVTTQGEGLAVGHLSSDYRMQAAQFGWQGASAMALNAKMDDWLDAS
RALLTRIGDHAFGLQEAAIQHAAAEAERAQALAQVGVSADVVAGPRGV

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MFQISPEQWMHSAAQVTTQGEGLAVGHLSSDYRMQAAQFGWQGASAMALNAKMDDWLDASRALLTRIGDHAFGLQEAAIQHAAAEAERAQALAQVGVSADVVAGPRGV
Prediction	CEEHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCC
Conf.Score	946779988877777665555666788888888887545777656899999999999999999999999888899999999999899999999985546877787889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MFQISPEQWMHSAAQVTTQGEGLAVGHLSSDYRMQAAQFGWQGASAMALNAKMDDWLDASRALLTRIGDHAFGLQEAAIQHAAAEAERAQALAQVGVSADVVAGPRGV
Prediction	734042640342234145424413343243444164344414233243034315513521441243025304313531442341466415314612642423442768
	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

CEEHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCC
MFQISPEQWMHSAAQVTTQGEGLAVGHLSSDYRMQAAQFGWQGASAMALNAKMDDWLDASRALLTRIGDHAFGLQEAAIQHAAAEAERAQALAQVGVSADVVAGPRGV

3zbhA

0.16

0.13

0.83

1.50

MUSTER

---LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR---------------

3zbhA

0.16

0.13

0.83

0.99

dPPAS

---LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR---------------

3zbhA

0.16

0.13

0.83

1.59

wdPPAS

---LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR---------------

3zbhA

0.16

0.13

0.83

1.70

wMUSTER

---LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR---------------

3zbhA

0.16

0.13

0.83

1.96

wPPAS

---LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR---------------

3zbhA

0.16

0.13

0.83

1.45

dPPAS2

---LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR---------------

3zbhA

0.16

0.13

0.83

1.50

PPAS

---LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR---------------

3gvmA

0.15

0.13

0.85

1.65

Env-PPAS

MIKLTPEELRSSAQKYTAGSQQVTEVLNLLTQEQAVIDENWDGSTFDSFEAQFNELSPKITEFAQLLEDINQQLLKVADIIEQTDADIASQI----------------

3gvmA

0.14

0.12

0.85

1.41

MUSTER

QIKLTPEELRSSAQKYTAGSQQVTEVLNLLTQEQAVIDENWDGSTFDSFEAQFNELSPKITEFAQLLEDINQQLLKVADIIEQTDADIASQI----------------

3gvmA

0.14

0.12

0.85

0.90

dPPAS

QIKLTPEELRSSAQKYTAGSQQVTEVLNLLTQEQAVIDENWDGSTFDSFEAQFNELSPKITEFAQLLEDINQQLLKVADIIEQTDADIASQI----------------

(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=-0.51

Estimated TM-score = 0.65±0.13

Estimated RMSD = 5.1±3.3Å

Download Model 2

C-score=-1.74

Download Model 3

C-score=-3.12

Download Model 4

C-score=-2.16

Download Model 5

C-score=-4.40

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	3zbhA	0.816	0.57	0.156	0.833
2	3gvmA	0.815	0.87	0.141	0.852
3	2vrzA	0.768	1.48	0.075	0.861
4	2efkA	0.753	2.85	0.038	0.954
5	2ch7A	0.747	1.89	0.103	0.880
6	3hhmB2	0.745	2.22	0.079	0.898
7	3zgxA	0.741	2.53	0.010	0.944
8	4mh6A	0.735	2.16	0.104	0.889
9	4wpcA	0.730	2.99	0.019	0.935
10	3fx7B	0.726	1.31	0.126	0.806

(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	0.25	77	2htnA	HEM	Rep, Mult	17,20,21,24,61,65,68,69,71,72
2	0.07	23	4ismA	ZN	Rep, Mult	16,67,70
3	0.05	18	2yjjI	OFE	Rep, Mult	31,34,50,54
4	0.04	16	2y02A	2CV	Rep, Mult	27,30,53,57,60
5	0.04	16	2h7hA	NUC	Rep, Mult	49,50,53,54,56,61
6	0.03	9	1hjbA	NUC	Rep, Mult	52,53,56,57,59,60,63
7	0.03	9	3hahA	CA	Rep, Mult	37,38,40,42,46
8	0.03	12	1w5cB	CLA	Rep, Mult	9,74,77,80,81,84
9	0.02	6	1nf4G	FEC	Rep, Mult	20,27,28,31,35,54,61,65
10	0.02	8	3qblD	22B	Rep, Mult	19,23,59,63,66,67,70
11	0.00	1	2frdB	NAP	Rep, Mult	5,8
12	0.00	1	4m1mA	HG	Rep, Mult	16,17,71
13	0.00	1	1h2aL	F3S	Rep, Mult	33,38
14	0.00	1	1i4d1	III	Rep, Mult	21,24,27,28,31,32,34,35,36,38,39,54,57,61,64,65
15	0.00	2	1jccA	ZN	Rep, Mult	45,54

	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	0.254	2h8nA	0.473	1.57	0.088	0.518	3.5.1.98	81,83,87
2	0.207	1wt6B	0.468	1.74	0.134	0.518	2.7.11.1	85
3	0.168	1cxzB	0.535	2.30	0.041	0.676	2.7.11.13	21
4	0.155	1urfA	0.538	2.40	0.105	0.676	2.7.11.13	19,67
5	0.066	1wu0A	0.480	2.68	0.113	0.648	3.6.3.14	NA
6	0.060	1mo7A	0.281	4.66	0.059	0.509	3.6.3.9	NA
7	0.060	2dq3A	0.600	3.60	0.047	0.898	6.1.1.11	40
8	0.060	3lssB	0.647	2.66	0.058	0.806	6.1.1.11	43
9	0.060	1ukwA	0.564	2.79	0.048	0.704	1.3.99.3	NA
10	0.060	1u7lA	0.613	3.06	0.056	0.880	3.6.3.14	NA
11	0.060	1dcnB	0.533	3.71	0.065	0.843	4.3.2.1	NA
12	0.060	1w27A	0.591	3.43	0.049	0.898	4.3.1.24	NA
13	0.060	2o6yA	0.501	3.30	0.041	0.704	4.3.1.-	NA
14	0.060	2iw5A	0.660	2.52	0.089	0.833	1.-.-.-	NA
15	0.060	2b5uA	0.683	2.54	0.049	0.880	3.1.-.-	NA
16	0.060	2ohyB	0.544	3.25	0.077	0.787	5.4.3.6	NA
17	0.060	1z0hB	0.321	4.80	0.047	0.648	3.4.24.69	NA
18	0.060	3b8eC	0.571	3.86	0.075	0.926	3.6.3.9	72
19	0.060	1c3cA	0.600	2.85	0.050	0.768	4.3.2.2	NA
20	0.060	2e9fB	0.625	2.68	0.069	0.796	4.3.2.1	NA
21	0.060	3b8cB	0.563	3.81	0.038	0.833	3.6.3.6	NA
22	0.060	3b8eA	0.553	4.28	0.076	0.935	3.6.3.9	NA
23	0.060	1jswB	0.559	2.77	0.048	0.759	4.3.1.1	NA
24	0.060	1p49A	0.563	3.97	0.067	0.926	3.1.6.2	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	0.30	0.781	1.42	0.09	0.87	2vrzA	GO:0005576 GO:0009405
1	0.22	0.577	2.65	0.09	0.75	3k9aA
2	0.20	0.617	1.93	0.06	0.73	3wfvA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
3	0.18	0.540	2.71	0.07	0.73	3p30A
4	0.18	0.563	1.65	0.09	0.66	1jq0A	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
5	0.17	0.768	2.84	0.04	0.97	2efkA	GO:0001891 GO:0005086 GO:0005096 GO:0005654 GO:0005737 GO:0005764 GO:0005794 GO:0005802 GO:0005829 GO:0005856 GO:0005886 GO:0005938 GO:0006897 GO:0007154 GO:0007165 GO:0008289 GO:0016020 GO:0016192 GO:0030036 GO:0042802 GO:0042995 GO:0043231 GO:0043547 GO:0048471 GO:0051056 GO:0070062
6	0.17	0.470	1.50	0.06	0.52	3q8tB	GO:0000045 GO:0000407 GO:0000910 GO:0001666 GO:0005634 GO:0005737 GO:0005739 GO:0005768 GO:0005776 GO:0005783 GO:0005789 GO:0005794 GO:0005802 GO:0006897 GO:0006914 GO:0006915 GO:0006995 GO:0007040 GO:0007049 GO:0007080 GO:0008285 GO:0010008 GO:0010508 GO:0016020 GO:0016023 GO:0016236 GO:0016239 GO:0019898 GO:0030425 GO:0031410 GO:0031625 GO:0031966 GO:0032258 GO:0032465 GO:0032801 GO:0033197 GO:0034271 GO:0034272 GO:0035032 GO:0042149 GO:0042493 GO:0043066 GO:0043234 GO:0043548 GO:0043652 GO:0044804 GO:0045324 GO:0045335 GO:0048666 GO:0050435 GO:0050790 GO:0051301 GO:0051607 GO:0051707 GO:0060548 GO:0071275 GO:0071364 GO:0098779 GO:1902425 GO:1903599 GO:2000378
7	0.17	0.585	3.00	0.03	0.84	2ezoA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
8	0.16	0.646	3.44	0.06	0.95	3i2wA	GO:0000281 GO:0005543 GO:0005768 GO:0005829 GO:0005886 GO:0007053 GO:0007112 GO:0007269 GO:0008289 GO:0030100 GO:0030496 GO:0032154 GO:0036090 GO:0045211 GO:0045887 GO:0048488 GO:0061024 GO:0071212
9	0.16	0.651	3.42	0.06	0.94	3i2wB	GO:0000281 GO:0005543 GO:0005768 GO:0005829 GO:0005886 GO:0007053 GO:0007112 GO:0007269 GO:0008289 GO:0030100 GO:0030496 GO:0032154 GO:0036090 GO:0045211 GO:0045887 GO:0048488 GO:0061024 GO:0071212
10	0.14	0.604	2.49	0.05	0.79	1qbzA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
11	0.13	0.678	3.39	0.02	0.94	3syvC	GO:0005654 GO:0005737 GO:0005768 GO:0005802 GO:0005886 GO:0006897 GO:0008092 GO:0008289 GO:0016020 GO:0019855 GO:0045806 GO:0051044 GO:0051926 GO:0070062 GO:0097320
12	0.12	0.677	3.20	0.06	0.92	2eflA	GO:0005086 GO:0005737 GO:0005764 GO:0005802 GO:0005856 GO:0005886 GO:0005905 GO:0005938 GO:0006897 GO:0008289 GO:0016020 GO:0016023 GO:0016192 GO:0031410 GO:0042802 GO:0043547
13	0.12	0.649	3.40	0.09	0.94	3m3wB	GO:0005654 GO:0005737 GO:0005768 GO:0005802 GO:0005886 GO:0006897 GO:0008092 GO:0008289 GO:0016020 GO:0019855 GO:0045806 GO:0051044 GO:0051926 GO:0070062 GO:0097320
14	0.11	0.747	1.89	0.10	0.88	2ch7A	GO:0004871 GO:0005886 GO:0006935 GO:0007165 GO:0016020 GO:0016021
15	0.11	0.651	3.38	0.10	0.94	3haiA	GO:0005543 GO:0005737 GO:0005768 GO:0005829 GO:0005886 GO:0006897 GO:0007015 GO:0008092 GO:0008289 GO:0016020 GO:0030054 GO:0030100 GO:0030137 GO:0030659 GO:0031410 GO:0032587 GO:0042995 GO:0043005 GO:0043209 GO:0043679 GO:0045202 GO:0045806 GO:0048471 GO:0048488 GO:0048666 GO:0048812 GO:0072657 GO:0090002 GO:0097320 GO:1900006
16	0.10	0.686	2.98	0.07	0.87	3syvB	GO:0005654 GO:0005737 GO:0005768 GO:0005802 GO:0005886 GO:0006897 GO:0008092 GO:0008289 GO:0016020 GO:0019855 GO:0045806 GO:0051044 GO:0051926 GO:0070062 GO:0097320
17	0.09	0.610	3.32	0.06	0.88	2v0oA	GO:0001786 GO:0005546 GO:0005886 GO:0005905 GO:0006897 GO:0010324 GO:0016020 GO:0030136 GO:0035091 GO:0048268 GO:0072583 GO:0072659
18	0.09	0.638	2.91	0.07	0.89	4wpeA	GO:0000142 GO:0000144 GO:0000281 GO:0000917 GO:0005737 GO:0005856 GO:0005935 GO:0007049 GO:0007067 GO:0008092 GO:0044697 GO:0051301 GO:0090339
19	0.07	0.645	3.39	0.07	0.94	3qniA	GO:0005543 GO:0005737 GO:0005768 GO:0005829 GO:0005886 GO:0006897 GO:0007015 GO:0008092 GO:0008289 GO:0016020 GO:0030054 GO:0030100 GO:0030137 GO:0030659 GO:0031410 GO:0032587 GO:0042995 GO:0043005 GO:0043209 GO:0043679 GO:0045202 GO:0045806 GO:0048471 GO:0048488 GO:0048666 GO:0048812 GO:0072657 GO:0090002 GO:0097320 GO:1900006
20	0.06	0.375	4.10	0.05	0.58	2eabA	GO:0003824 GO:0016020 GO:0016021 GO:0046872
21	0.06	0.285	3.94	0.03	0.39	4h1zB	GO:0003824 GO:0008152 GO:0009063 GO:0046872
22	0.06	0.283	5.00	0.03	0.56	1j6uA	GO:0000166 GO:0005524 GO:0005737 GO:0007049 GO:0008360 GO:0008763 GO:0009058 GO:0009252 GO:0016874 GO:0051301 GO:0071555
23	0.06	0.300	4.25	0.07	0.49	4gvpA	GO:0000160 GO:0003677 GO:0005737 GO:0006351 GO:0006355 GO:0046677
24	0.06	0.221	4.21	0.01	0.31	2ox1A	GO:0003824 GO:0003855 GO:0008652 GO:0009073 GO:0009423 GO:0016829

Consensus prediction of GO terms

Molecular Function	GO:0005198
GO-Score	0.35
Biological Processes	GO:0039663	GO:0019062
GO-Score	0.35	0.35
Cellular Component	GO:0016021	GO:0019031	GO:0055036	GO:0044175
GO-Score	0.35	0.35	0.35	0.35

(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 Rv2798c

[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]