I-TASSER results

Input Sequence in FASTA format

>protein (96 residues)
MGLRDADERWDTVGQAIGLFLRGHTLRTAAPTALIVGTVLCAVNQGATLAEGAATIGTWV
RMVINYLVPFLVASVGYLGARRGVRRASGRSDPSAQ

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MGLRDADERWDTVGQAIGLFLRGHTLRTAAPTALIVGTVLCAVNQGATLAEGAATIGTWVRMVINYLVPFLVASVGYLGARRGVRRASGRSDPSAQ
Prediction	CCCCCCCCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCC
Conf.Score	987656654454999999998586455667878888688998765688875865555589999999999999999999999999999855675559
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MGLRDADERWDTVGQAIGLFLRGHTLRTAAPTALIVGTVLCAVNQGATLAEGAATIGTWVRMVINYLVPFLVASVGYLGARRGVRRASGRSDPSAQ
Prediction	764654744353034004303444223401310021113213312231224444344401302102311331233132344353555545655688
	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

CCCCCCCCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCC
MGLRDADERWDTVGQAIGLFLRGHTLRTAAPTALIVGTVLCAVNQGATLAEGAATIGTWVRMVINYLVPFLVASVGYLGARRGVRRASGRSDPSAQ

1zzaA

0.21

0.17

0.80

0.97

wPPAS

MSIMD-----SPTTGVVTVIV---LIAIAALGALILGCWLQRISQSESIVGDGETKE-----------PFLLVQYSAKGPCVERKAKLMTNGPEVH

2m67A

0.14

0.11

0.82

1.06

dPPAS2

---------MKDPKTLLRVSI-IGTTLVALSSFTPVLVILLGVVGLSALTG-------YLDYVLLPALAIFIGLTIYAIQRKRQADASSTPKFNGV

2x2vA

0.19

0.14

0.71

1.03

dPPAS2

----------AFLGAAIAAGL--AAVAGAIAVAIIVKATIEGTTRQPELR-GTLQTLMFIGVPLAEAVPIIAIVISLLILF---------------

3c4iA2

0.17

0.07

0.42

1.01

dPPAS2

-------MNKAELIDVLTQKLGSDRRQATAAVENVVDTIVRAVHKGD-------------------------------------------------

4yxzA1

0.15

0.14

0.93

0.84

MUSTER

ISVEE------LLKLAKAAYYSGTTVEEAYKLALKLGSVEELLKLAEAAYYSGTTVEEAYKLALKL-VEELLKLAKAAYYSTTVEEAYKLALKLGI

2m67A

0.10

0.08

0.84

0.72

dPPAS

---------MKDPKTLLRVSI-IGTTLVALSSFTPVLVILLGVVGLSALTGYLDYVLLPALAIFIGLTIYAIQRKRQADASSTPKFNGVKK-----

1zzaA

0.21

0.17

0.81

0.78

wdPPAS

MSIMDH----SPTTGVVTVIV---LIAIAALGALILGCWLQRISQSESIVGDGETKE-----------PFLLVQYSAKGPCVERKAKLMTNGPEVH

2n39A

0.14

0.95

0.80

wMUSTER

LGSLDQKERMRPVKAALKQLDRPEQLEHTRQCLIKIGDHITECLKEY---TNPEQIKQWRKNLWIFVSKF-FDARKLHKLYKHAIKKRQESQQNS-

2ndjA

0.19

0.97

0.89

wPPAS

METTNGTETWYESLHAVLKALN-ATLHSNLLCRPGPG--LGPDNQTEERRASLPGRDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDPKNR

2mp8A

0.06

0.04

0.67

1.00

dPPAS2

------------LTANLGI--SSYAAKKVIDIINTGSAVATIIALVTAVVGGGLITAGIVATAKSLIKKYGAKYAAAW------------------

(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=-2.71

Estimated TM-score = 0.40±0.14

Estimated RMSD = 9.8±4.6Å

Download Model 2

C-score=-3.56

Download Model 3

C-score=-4.66

Download Model 4

C-score=-4.23

Download Model 5

C-score=-4.03

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	2n39A	0.676	2.49	0.100	0.885
2	3zheB	0.640	3.34	0.074	0.927
3	1ciyA	0.630	3.67	0.063	0.948
4	4w8jA	0.625	3.62	0.074	0.938
5	3msvA	0.618	3.69	0.045	0.885
6	5cwqA	0.614	3.22	0.079	0.885
7	5fvmA	0.605	3.12	0.114	0.865
8	2wpvC	0.600	3.43	0.071	0.823
9	4ackA	0.597	2.67	0.053	0.781
10	4lz6A1	0.596	3.29	0.078	0.854

(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	0.13	5	2iypB	UUU	Rep, Mult	67,70,71,73
2	0.06	2	3ze3D	78M	Rep, Mult	36,39,43,47
3	0.05	2	4amiA	2CV	Rep, Mult	64,68
4	0.05	2	5d56B	78M	Rep, Mult	33,36,40
5	0.03	1	3kziX	CLA	Rep, Mult	34,37
6	0.03	1	3wmoP	BCL	Rep, Mult	49,50
7	0.03	1	2jkvA	NAP	Rep, Mult	32,72,73,77
8	0.03	1	1gk9B	EDO	Rep, Mult	52,63,64,65
9	0.03	1	3c9iA	XE	Rep, Mult	49,66
10	0.03	1	3rkoN	LFA	Rep, Mult	40,41,44,63,64,67
11	0.03	1	3a3yB	CLR	Rep, Mult	66,70
12	0.03	1	3se1A	MG	Rep, Mult	42,45

	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	0.162	3h36A	0.509	2.80	0.096	0.688	2.7.7.8	15,39
2	0.066	1r6rB	0.452	3.74	0.079	0.760	2.1.1.56,2.7.7.48	12,31,34
3	0.060	2o36A	0.569	3.42	0.095	0.865	3.4.24.15	37
4	0.060	1tiwA	0.583	3.23	0.094	0.844	1.5.1.12,1.5.99.8	6
5	0.060	2pulA	0.559	3.96	0.083	0.906	2.7.1.100	NA
6	0.060	1s4bP	0.568	3.43	0.095	0.865	3.4.24.15	77
7	0.060	1bwkA	0.542	3.73	0.146	0.885	1.6.99.1	NA
8	0.060	2uxwA	0.552	3.99	0.099	0.927	1.3.99.-	46
9	0.060	3lomA	0.557	2.71	0.042	0.750	2.5.1.10	67
10	0.060	1rh9A	0.551	3.85	0.082	0.854	3.2.1.78	NA
11	0.060	2f6dA	0.564	2.91	0.126	0.760	3.2.1.3	69
12	0.060	2iz1B	0.587	3.95	0.000	0.927	1.1.1.44	65
13	0.060	1yi8A	0.555	3.24	0.123	0.833	6.1.1.2	NA
14	0.060	3fwnA	0.566	3.73	0.044	0.896	1.1.1.44	65
15	0.060	3hhsB	0.576	3.63	0.047	0.896	1.14.18.1	NA
16	0.060	1jtnA	0.339	4.60	0.054	0.521	3.2.1.17	NA
17	0.060	1pgjA	0.550	4.03	0.043	0.896	1.1.1.44	37
18	0.060	1vbgA	0.554	4.28	0.089	0.917	2.7.9.1	NA
19	0.060	2i2xA	0.554	3.62	0.011	0.896	2.1.1.90	68
20	0.060	2w90B	0.591	3.79	0.000	0.927	1.1.1.44	65
21	0.060	2v8tA	0.558	3.71	0.022	0.854	1.11.1.6	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	0.19	0.676	2.49	0.10	0.89	2n39A	GO:0000166 GO:0003677 GO:0004003 GO:0004386 GO:0005524 GO:0005634 GO:0005737 GO:0006338 GO:0006351 GO:0006355 GO:0006357 GO:0016568 GO:0016787 GO:0032508 GO:0035064 GO:0043923
1	0.07	0.640	3.34	0.07	0.93	3zheB	GO:0000184 GO:0005634 GO:0005737
2	0.07	0.549	3.98	0.04	0.86	4d8mA	GO:0009405 GO:0030435
3	0.07	0.630	3.67	0.06	0.95	1ciyA	GO:0005102 GO:0006952 GO:0009405 GO:0030435
4	0.07	0.625	3.62	0.07	0.94	4w8jA	GO:0005102 GO:0006952 GO:0009405 GO:0030435
5	0.07	0.510	3.70	0.05	0.81	2c9kA	GO:0005102 GO:0006952 GO:0009405 GO:0030435
6	0.07	0.549	3.96	0.10	0.89	4moaA	GO:0005102 GO:0006952 GO:0009405 GO:0030435
7	0.07	0.525	4.15	0.05	0.85	1ji6A	GO:0005102 GO:0006952 GO:0009405 GO:0030435
8	0.07	0.570	3.43	0.08	0.81	1i5pA	GO:0005102 GO:0006952 GO:0009405 GO:0030435
9	0.07	0.505	4.27	0.08	0.89	1dlcA	GO:0005102 GO:0006952 GO:0009405 GO:0030435
10	0.07	0.547	3.37	0.04	0.81	3eb7A	GO:0005102 GO:0006952 GO:0009405 GO:0030435
11	0.07	0.521	3.75	0.08	0.82	4um2A	GO:0000184 GO:0000333 GO:0000723 GO:0000781 GO:0003677 GO:0004518 GO:0004519 GO:0004521 GO:0005634 GO:0005694 GO:0005697 GO:0005730 GO:0005737 GO:0005829 GO:0006406 GO:0016787 GO:0032210 GO:0035145 GO:0035303 GO:0042162 GO:0043021 GO:0046872 GO:0070034 GO:0070182 GO:0090305 GO:0090502 GO:1904354
12	0.07	0.488	4.03	0.07	0.80	1ya0B	GO:0000184 GO:0005634 GO:0005737 GO:0005829 GO:0006406 GO:0035303 GO:0042162 GO:0045111 GO:0051721
13	0.07	0.395	4.32	0.03	0.72	1t5cA	GO:0000166 GO:0000278 GO:0000775 GO:0000776 GO:0000777 GO:0000779 GO:0000940 GO:0003777 GO:0005524 GO:0005634 GO:0005694 GO:0005737 GO:0005819 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0006890 GO:0007018 GO:0007049 GO:0007059 GO:0007062 GO:0007067 GO:0007079 GO:0007080 GO:0007275 GO:0008017 GO:0015630 GO:0016020 GO:0016887 GO:0019886 GO:0030071 GO:0030496 GO:0043515 GO:0045860 GO:0051301 GO:0051315 GO:0051382 GO:1990023
14	0.07	0.444	3.57	0.09	0.70	3n9sA	GO:0003824 GO:0004332 GO:0005975 GO:0006096 GO:0008270 GO:0016829 GO:0016832 GO:0030388 GO:0046872
15	0.07	0.504	3.91	0.06	0.80	2c0mC	GO:0000268 GO:0005052 GO:0005622 GO:0005737 GO:0005777 GO:0005778 GO:0005782 GO:0005829 GO:0006625 GO:0006810 GO:0008022 GO:0015031 GO:0016020 GO:0016558 GO:0016560 GO:0016561 GO:0019899 GO:0031267 GO:0043234 GO:0045046 GO:0047485 GO:0051262 GO:1901094
16	0.06	0.447	3.53	0.04	0.69	4eqfA	GO:0000268 GO:0005052 GO:0005737 GO:0005778 GO:0005829 GO:0016020 GO:0016560 GO:0030425 GO:0031267 GO:0042391 GO:0043235 GO:0043949 GO:0045185
17	0.06	0.427	3.84	0.05	0.67	2iewA	GO:0000122 GO:0000166 GO:0000821 GO:0000823 GO:0000824 GO:0000825 GO:0000827 GO:0005524 GO:0005634 GO:0006351 GO:0006355 GO:0006525 GO:0008440 GO:0016236 GO:0016301 GO:0016310 GO:0016740 GO:0030674 GO:0032958 GO:0035004 GO:0045944 GO:0046854 GO:0046872 GO:0050821
18	0.06	0.414	3.65	0.06	0.64	2vyiA	GO:0005737 GO:0005829 GO:0016020 GO:0016032 GO:1903071 GO:1904288

Consensus prediction of GO terms

Molecular Function	GO:0008094	GO:0032559	GO:0042393	GO:0032550	GO:0003676	GO:0035639	GO:0003678	GO:0008026
GO-Score	0.38	0.38	0.38	0.38	0.38	0.38	0.38	0.38
Biological Processes	GO:0006355	GO:0050434	GO:0043921	GO:0006325	GO:0006366	GO:0032392	GO:0030154	GO:0048646	GO:0043934
GO-Score	0.38	0.38	0.38	0.38	0.38	0.38	0.37	0.37	0.37
Cellular Component	GO:0043231
GO-Score	0.50

(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 Rv2433c

[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]