I-TASSER results

Input Sequence in FASTA format

>protein (105 residues)
MHFAFIAYVLAGGFLALRWRRTMWLHVPAVIWGIGIAAKRVDCPLTWVERWARTKAAMTP
LSPDGFVAHYITGVIYPAGWVAAAQLVMFAIVAASWTLYLWLPRR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MHFAFIAYVLAGGFLALRWRRTMWLHVPAVIWGIGIAAKRVDCPLTWVERWARTKAAMTPLSPDGFVAHYITGVIYPAGWVAAAQLVMFAIVAASWTLYLWLPRR
Prediction	HHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHCCCCCCCCCCHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHEHCC
Conf.Score	566789999997776644455799999999999999998888999599999999989988999984676767654887678999999999999999987653469
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MHFAFIAYVLAGGFLALRWRRTMWLHVPAVIWGIGIAAKRVDCPLTWVERWARTKAAMTPLSPDGFVAHYITGVIYPAGWVAAAQLVMFAIVAASWTLYLWLPRR
Prediction	422110331331232233333121112321331311333434021230043025426565156422022203300224423331223112223313312333346
	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

HHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHCCCCCCCCCCHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHEHCC
MHFAFIAYVLAGGFLALRWRRTMWLHVPAVIWGIGIAAKRVDCPLTWVERWARTKAAMTPLSPDGFVAHYITGVIYPAGWVAAAQLVMFAIVAASWTLYLWLPRR

3fblA

0.19

0.13

0.70

0.95

wPPAS

LRLAIKEICKTDG-------------IPNIKWGMYIAFG------KLLKSYLKMKAGSA---SSDMIAEYINNAIF-TGISQETAQKIADFITSNY---------

4mndA2

0.12

0.11

0.95

1.77

dPPAS2

SILDRFVDFLFLAIIALLYPKTATVAMFAIFGSVMVSYTS-----EKYKAEFGESIRVLNYIPGKRDERIFLIMIISLQWIFWMFLFVAAISLTRVVVTLLAVLV

5d92D3

0.12

0.11

0.91

1.06

PPAS

GDSSVFTGIVIWFFLGGANPTIAILALICLVLSSLVSYSKLTANVGIAERSERLVV---------LVATGLVGLGIPSWVLLVVLIVLAIASVVTIFQRVLTVRE

5d92D3

0.12

0.10

0.82

1.73

dPPAS2

GDSSVFTGIVIWFFLGGANPTIAILALICLVLSSLVSYSKLTA-------------------NVGIVATGLVGLGIPSWVLLVVLIVLAIASVVTIFQRVLTVRE

4o6mA2

0.10

0.91

1.68

dPPAS2

RYSDFIIVFSITYVLSASNPVYWIIGFLAAFASLMIAYT------GDKFVAAYMRTYSPEGFAIPILIIFACSVV---NLPSLALVIIALLGNFEALRRIVALRS

2na8A

0.10

0.04

0.38

1.67

dPPAS2

--------------------------------------------------------GKRSWDTES---------VLPMWVLALIVIFLTIAVLLALRFCGIYGYR

5a6eB

0.08

0.07

0.80

1.53

dPPAS2

ICTLLCLVFTGTCGIQHLERAGEKLSLFKSFYFCIVTFSTV---------------GYGDVTPKIWPSQLLVVIM---ICVALVVLPLQFEELVYLWMERQK---

5d92D3

0.12

0.11

0.92

1.00

MUSTER

GDSSVFTGIVIWFFLGGANPTIAILALICLVLSSLVSYSKLTANVGIAERSERLVV--------VLVATGLVGLGIPSWVLLVVLIVLAIASVVTIFQRVLTVRE

5d92D3

0.12

0.11

0.92

0.96

dPPAS

GDSSVFTGIVIWFFLGGANPTIAILALICLVLSSLVSYSKLTANVGIAERSERLVV--------VLVATGLVGLGIPSWVLLVVLIVLAIASVVTIFQRVLTVRE

3fblA

0.19

0.13

0.69

0.96

wdPPAS

LRLAIKEICKTDG-------------IPNIKWGMYIAFG------KLLKSYLKMKAGSA---SSDMIAEYINNAI--TGISQETAQKIADFITSNY---------

(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=-1.26

Estimated TM-score = 0.56±0.15

Estimated RMSD = 6.6±4.0Å

Download Model 2

C-score=-2.93

Download Model 3

C-score=-1.65

Download Model 4

C-score=-2.76

Download Model 5

C-score=-4.00

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	5d92D3	0.829	1.67	0.093	0.924
2	3op0A1	0.696	2.74	0.082	0.895
3	5cwpA2	0.661	2.27	0.033	0.819
4	5cwoA	0.660	2.91	0.113	0.876
5	4kblA2	0.659	2.98	0.040	0.943
6	1ocrN2	0.659	2.90	0.112	0.933
7	1m56A1	0.657	2.84	0.093	0.924
8	1fbvA1	0.656	3.23	0.040	0.933
9	5cwiA1	0.653	3.04	0.042	0.905
10	5cwfA1	0.646	2.49	0.071	0.809

(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	0.12	5	2zmyA	CU	Rep, Mult	2,26
2	0.07	3	2zo5A	HEC	Rep, Mult	1,2,5,36,37,41,45,49,52,53
3	0.05	2	4o6mA	MPG	Rep, Mult	25,86,90
4	0.05	2	4o6nB	MPG	Rep, Mult	25,82,86
5	0.05	2	4amiA	2CV	Rep, Mult	6,10
6	0.03	1	4c31A	III	Rep, Mult	99,100
7	0.02	1	3l1tA	CA	Rep, Mult	70,81,84,85
8	0.02	1	1fipA	III	Rep, Mult	44,45
9	0.02	1	1nzbF	MG	Rep, Mult	22,26
10	0.02	1	1we1A	IPA	Rep, Mult	14,27,98
11	0.02	1	2jbsA	FMN	Rep, Mult	35,91,94
12	0.02	1	1fs7A	HEM	Rep, Mult	29,48,51,55

	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	2z8yD	0.599	3.32	0.038	0.857	1.2.7.4,1.2.99.2	11
2	0.060	1u6jL	0.594	3.27	0.109	0.876	1.5.99.9	NA
3	0.060	1jqkF	0.578	3.32	0.029	0.848	1.2.99.2	71
4	0.060	1rx0A	0.563	3.66	0.062	0.867	1.3.99.-	13
5	0.060	2rf7D	0.615	3.53	0.104	0.857	1.7.2.2	26,32,48
6	0.060	1qdbA	0.615	3.77	0.081	0.876	1.7.2.2	33,48
7	0.060	2yyjA	0.580	3.73	0.063	0.876	1.14.13.3	NA
8	0.060	1siqA	0.605	3.80	0.031	0.924	1.3.99.7	NA
9	0.060	3bnjA	0.611	3.78	0.071	0.876	1.7.2.2	48,64
10	0.060	1fftA	0.596	3.27	0.021	0.895	1.10.3.-	NA
11	0.060	2ow6A	0.606	3.72	0.020	0.876	3.2.1.114	NA
12	0.060	2ckpB	0.359	4.37	0.030	0.571	2.7.1.32	NA
13	0.060	2hkeA	0.553	3.30	0.053	0.790	4.1.1.33	NA
14	0.060	2rgzB	0.576	3.51	0.096	0.829	1.14.99.3	26
15	0.060	2r0nA	0.603	3.69	0.031	0.914	1.3.99.7	90
16	0.060	2nyfA	0.590	3.71	0.072	0.924	4.3.1.5	25
17	0.060	3czoB	0.487	4.10	0.062	0.809	4.3.1.3	NA
18	0.060	3f2sA	0.460	3.96	0.057	0.781	2.7.1.32	NA
19	0.060	1udyA	0.573	4.05	0.113	0.914	1.3.99.3	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	0.18	0.831	1.69	0.10	0.92	5d92B	GO:0000166 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016780 GO:0046872
1	0.10	0.694	2.85	0.08	0.90	3op0A	GO:0001784 GO:0004842 GO:0004871 GO:0005154 GO:0005509 GO:0005634 GO:0007166 GO:0007175 GO:0008270 GO:0016567 GO:0016874 GO:0017124 GO:0023051 GO:0042059 GO:0042787 GO:0043407 GO:0046872 GO:0061630 GO:0070062
2	0.10	0.593	3.41	0.06	0.91	4mndA	GO:0003824 GO:0008152 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016779 GO:0016780 GO:0046872
3	0.09	0.653	3.25	0.05	0.92	3zniA	GO:0000209 GO:0001784 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006607 GO:0007165 GO:0007166 GO:0008270 GO:0009629 GO:0009725 GO:0016567 GO:0016874 GO:0019901 GO:0023051 GO:0045121 GO:0046872
4	0.08	0.572	3.35	0.03	0.86	1fbvA	GO:0001784 GO:0003700 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005737 GO:0005829 GO:0005886 GO:0005913 GO:0006355 GO:0007166 GO:0007173 GO:0007179 GO:0008270 GO:0008543 GO:0014068 GO:0016020 GO:0016567 GO:0016600 GO:0016874 GO:0017124 GO:0019901 GO:0023051 GO:0042059 GO:0042787 GO:0043066 GO:0045742 GO:0046872 GO:0046875 GO:0048260 GO:0061630 GO:0098609 GO:0098641
5	0.07	0.629	2.62	0.09	0.84	4o6mB	GO:0000166 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016780 GO:0046872
6	0.07	0.634	2.97	0.10	0.83	3vrqA	GO:0001784 GO:0004842 GO:0004871 GO:0005154 GO:0005509 GO:0005634 GO:0007166 GO:0007175 GO:0008270 GO:0016567 GO:0016874 GO:0017124 GO:0023051 GO:0042059 GO:0042787 GO:0043407 GO:0046872 GO:0061630 GO:0070062
7	0.07	0.568	3.41	0.03	0.87	3pfvB	GO:0000209 GO:0001784 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006607 GO:0007165 GO:0007166 GO:0008270 GO:0009629 GO:0009725 GO:0016567 GO:0016874 GO:0019901 GO:0023051 GO:0045121 GO:0046872
8	0.06	0.433	4.53	0.04	0.69	4iwbA	GO:0044780
9	0.06	0.372	5.23	0.05	0.77	2ywcA	GO:0000166 GO:0003922 GO:0005524 GO:0006164 GO:0006177 GO:0006541 GO:0016462 GO:0016874
10	0.06	0.357	4.90	0.06	0.70	1ijxA	GO:0004930 GO:0005576 GO:0005615 GO:0007186 GO:0007275 GO:0008285 GO:0010721 GO:0014033 GO:0016021 GO:0016055 GO:0017147 GO:0030154 GO:0030178 GO:0030308 GO:0035567 GO:0042472 GO:0042813 GO:0043065 GO:0045600 GO:0060029 GO:0061037 GO:0061053 GO:0070367 GO:0090090 GO:0090103
11	0.06	0.387	4.68	0.06	0.68	3gdeA	GO:0000166 GO:0003677 GO:0003909 GO:0003910 GO:0005524 GO:0006260 GO:0006281 GO:0006310 GO:0006974 GO:0007049 GO:0016874 GO:0046872 GO:0051103 GO:0051301 GO:0071897
12	0.06	0.364	2.83	0.08	0.50	2w2uA	GO:0005524
13	0.06	0.383	4.73	0.08	0.70	5a0yB	GO:0015948 GO:0016740 GO:0050524
14	0.06	0.340	3.51	0.06	0.45	2wgbB	GO:0003677 GO:0006351 GO:0006355
15	0.06	0.316	4.67	0.04	0.59	1q20A	GO:0000103 GO:0004027 GO:0005634 GO:0005737 GO:0005783 GO:0005829 GO:0006629 GO:0008146 GO:0008202 GO:0016740 GO:0043231 GO:0050294 GO:0050427 GO:0070062
16	0.06	0.476	4.55	0.04	0.79	2p5oB	GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
17	0.06	0.438	4.60	0.01	0.71	2p5oD	GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
18	0.06	0.302	3.76	0.03	0.44	2o5aA	GO:0005737 GO:0006417 GO:0017148 GO:0042256 GO:0090071

Consensus prediction of GO terms

Molecular Function	GO:0016772	GO:0046914	GO:0045309	GO:1901265	GO:0036094	GO:0061659	GO:0019904	GO:0019900
GO-Score	0.52	0.50	0.50	0.36	0.36	0.35	0.35	0.32
Biological Processes	GO:0006644	GO:0090407	GO:0008610	GO:0044249	GO:0032446	GO:1901185	GO:0042058	GO:0006511
GO-Score	0.52	0.52	0.52	0.52	0.50	0.35	0.35	0.35
Cellular Component	GO:0043231	GO:0031224	GO:0044444	GO:0071944
GO-Score	0.50	0.41	0.32	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 Rv2044c

[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]