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I-TASSER results for job id S802420

(Click on S802420_results.tar.bz2 to download the tarball file including all modeling results listed on this page. Click on Annotation of I-TASSER Output to read the instructions for how to interpret the results on this page. Model results are kept on the server for 60 days, there is no way to retrieve the modeling data older than 2 months)

Submitted Sequence in FASTA format

>protein
MLILMRLFPVVVQHEVLMSLILGLLRSWNDPLYHLVTEVRGMKGAPDAILSRAIEIEEEN
KRLLEGMEMIFGQVSSLMKASLLFS

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MLILMRLFPVVVQHEVLMSLILGLLRSWNDPLYHLVTEVRGMKGAPDAILSRAIEIEEENKRLLEGMEMIFGQVSSLMKASLLFS
Prediction	CCCHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCC
Conf.Score	9300023464477999999999999998739999999873078999999999999999999999999999985587621256789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MLILMRLFPVVVQHEVLMSLILGLLRSWNDPLYHLVTEVRGMKGAPDAILSRAIEIEEENKRLLEGMEMIFGQVSSLMKASLLFS
Prediction	4341344442415454123102311301340032014204627723450143044046325402520441143134636646628
	Values range from 0 (buried residue) to 9 (highly exposed residue)

Predicted normalized B-factor

(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

(I-TASSER modeling starts from the structure templates identified by LOMETS from the PDB library. LOMETS is a meta-server threading approach containing multiple threading programs, where each threading program can generate tens of thousands of template alignments. I-TASSER only uses the templates of the highest significance in the threading alignments, the significance of which are measured by the Z-score, i.e. the difference between the raw and average scores in the unit of standard deviation. The templates in this section are the 10 best templates selected from the LOMETS threading programs. Usually, one template of the highest Z-score is selected from each threading program, where the threading programs are sorted by the average performance in the large-scale benchmark test experiments.)

Rank

PDB
Hit

Iden1

Iden2

Cov

Norm.
Z-score

Download
Align.

                  20                  40                  60                  80
                   |                   |                   |                   |     

Sec.Str
Seq

CCCHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCC
MLILMRLFPVVVQHEVLMSLILGLLRSWNDPLYHLVTEVRGMKGAPDAILSRAIEIEEENKRLLEGMEMIFGQVSSLMKASLLFS

7wc4A

0.09

0.17

0.93

0.69

Download

-KEAADLEDNWETLNDNLKVIEKAAAQVKDALTKMRAAALDAG---DILVGQIDDALKLANEKVKEAQAAAEQLKTTINAYIQ--

1rw5

0.51

0.53

1.00

4.73

Download

ATPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIYP

1rw5

0.51

0.53

1.00

3.59

Download

SCPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIYP

1rw5

0.59

0.53

0.86

5.94

Download

-----------MNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIY-

3nceA

0.49

0.52

1.00

1.61

Download

ATPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLERMELIVSQVHPETKENEIYP

1rw5A

0.51

0.53

1.00

0.82

Download

ATPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIYP

7rcwA

0.07

0.26

1.00

0.57

Download

EYLKSHMSSYNVNLNDAIKLADKMKAEKEKELSLIKKKLENKDLKDEERKKLEEELEDGDKVNSSYLRKAIKELNPKITDKQDYG

1rw5A

0.51

0.53

0.99

2.05

Download

-TPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIYP

1n9dA

0.51

0.53

1.00

2.73

Download

ATPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIYP

3ew3A

0.65

0.53

0.76

1.31

Download

-----------MNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHP---------

(a)	All the residues are colored in black; however, those residues in template which are identical to the residue in the query sequence are highlighted in color. Coloring scheme is based on the property of amino acids, where polar are brightly coloured while non-polar residues are colored in dark shade. (more about the colors used)
(b)	Rank of templates represents the top ten threading templates used by I-TASSER.
(c)	Ident1 is the percentage sequence identity of the templates in the threading aligned region with the query sequence.
(d)	Ident2 is the percentage sequence identity of the whole template chains with query sequence.
(e)	Cov represents the coverage of the threading alignment and is equal to the number of aligned residues divided by the length of query protein.
(f)	Norm. Z-score is the normalized Z-score of the threading alignments. Alignment with a Normalized Z-score >1 mean a good alignment and vice versa.
(g)	Download Align. provides the 3D structure of the aligned regions of the threading templates.
(h)	The top 10 alignments reported above (in order of their ranking) are from the following threading programs:
	1: SPARKS-X 2: HHSEARCH2 3: HHSEARCH I 4: HHSEARCH 5: pGenTHREADER 6: wdPPAS 7: PROSPECT2 8: PRC 9: SP3 10: FFAS03

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 a higher value signifies a model with a higher 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.)

(By right-click on the images, you can export image file or change the configurations, e.g. modifying the background color or stopping the spin of your models)

Download Model 1 C-score=0.49 (Read more about C-score) Estimated TM-score = 0.78±0.10 Estimated RMSD = 2.7±2.0Å	Download Model 2 C-score = -3.28	Download Model 3 C-score = -3.77	Download Model 4 C-score = -3.80	Download Model 5 C-score = -4.85

Proteins structurally close to the target in the 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	Alignment
1	2q98A	0.848	1.61	0.494	1.000	Download
2	1pvhD	0.771	1.88	0.051	0.918	Download
3	3ew3A	0.771	1.85	0.488	0.941	Download
4	7d5iA	0.770	2.53	0.036	0.988	Download
5	1f6fA	0.769	1.71	0.304	0.929	Download
6	7nhrA	0.764	2.55	0.060	0.941	Download
7	3fseB2	0.761	2.00	0.078	0.906	Download
8	3fvbA	0.750	2.59	0.072	0.894	Download
9	7qbkA	0.748	2.51	0.071	0.977	Download
10	1jgcA	0.748	2.69	0.060	0.894	Download

(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 COFACTOR and COACH

(This section reports biological annotations of the target protein by COFACTOR and COACH based on the I-TASSER structure prediction. While COFACTOR deduces protein functions (ligand-binding sites, EC and GO) using structure comparison and protein-protein networks, COACH is a meta-server approach that combines multiple function annotation results (on ligand-binding sites) 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	0.31	158	3is7K	HEM	Rep, Mult	26,29,30,33,54,58,61,62,64,65
2	0.09	50	4ismA	ZN	Rep, Mult	25,60,63
3	0.08	48	2yjjI	OFE	Rep, Mult	33,36,50,54
4	0.04	21	3qblD	22B	Rep, Mult	21,25,59,63,66,67,70
5	0.04	25	1gwgA	IOD	Rep, Mult	40,47,50

	Download the residue-specific ligand binding probability, which is estimated by SVM.
	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	0.332	3ee4A	0.721	2.81	0.048	0.988	1.17.4.1	NA
2	0.326	1biqB	0.727	2.55	0.061	0.965	1.17.4.1	NA
3	0.325	1rsrB	0.728	2.57	0.061	0.965	1.17.4.1	NA
4	0.323	2uw1B	0.725	2.54	0.073	0.953	1.14.99.6	NA
5	0.320	1jk0A	0.691	2.92	0.036	0.965	1.17.4.1	NA

	Click on the radio buttons to visualize predicted active site residues.
(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
Top 10 homologous GO templates in PDB
1	0.37	0.8389	1.61	0.51	1.00	1rw5A	GO:0005576 GO:0040014 GO:0046427 GO:0005829 GO:0007166 GO:0005148 GO:0007565 GO:0007595 GO:0008283 GO:0005179
2	0.35	0.7712	1.85	0.49	0.94	3ew3A	GO:0005576 GO:0040014 GO:0046427 GO:0005829 GO:0007166 GO:0005148 GO:0007565 GO:0007595 GO:0008283 GO:0005179
3	0.34	0.7689	1.71	0.30	0.93	1f6fA	GO:0005179 GO:0005576
4	0.33	0.7499	2.59	0.07	0.89	3fvbA	GO:0046872 GO:0006879 GO:0006826 GO:0008199 GO:0016491 GO:0046914 GO:0055114
5	0.33	0.7269	2.55	0.06	0.96	1biqB	GO:0004748 GO:0006260 GO:0055114 GO:0005829 GO:0005515 GO:0016491 GO:0046872 GO:0009186 GO:0046914
6	0.32	0.7681	1.91	0.05	0.92	2q7nB	GO:0051461 GO:0048708 GO:0033141 GO:0008083 GO:0005125 GO:0048286 GO:0031100 GO:0060463 GO:0060290 GO:0008284 GO:0005146 GO:0001974 GO:0042517 GO:0045835 GO:0019827 GO:0005102 GO:0042511 GO:0072108 GO:0010976 GO:0007275 GO:0005576 GO:0008285 GO:0060426 GO:0060708 GO:0016525 GO:0060707 GO:0045944 GO:0042503 GO:0048666 GO:0048861 GO:0007566 GO:0030324 GO:0005615 GO:0050731 GO:0046888 GO:0045595 GO:0048711 GO:0043410 GO:0046697 GO:0045651 GO:0033138 GO:0048644 GO:0060135 GO:0072307 GO:0070373 GO:0060041 GO:0006955
7	0.32	0.7275	2.14	0.04	0.88	3qhbA	GO:0046872 GO:0009842 GO:0009536 GO:0016491 GO:0046914 GO:0055114
8	0.32	0.7232	1.40	0.53	0.82	3d48P	GO:0005148 GO:0007565 GO:0007595 GO:0008283 GO:0005179 GO:0005576 GO:0040014 GO:0046427 GO:0005829 GO:0007166
9	0.32	0.7293	2.41	0.09	0.88	1tjlA	GO:0008270 GO:0046872 GO:0005737
10	0.32	0.7484	2.69	0.06	0.89	1jgcA	GO:0016491 GO:0055114 GO:0008199 GO:0046914 GO:0046872 GO:0006879 GO:0006826

Consensus prediction of GO terms

Molecular Function GO:0005179 GO:0005148 GO:0008199 GO:0004748

GO-Score 0.73 0.59 0.33 0.33

Biological Process GO:0046427 GO:0040014 GO:0007166 GO:0007565 GO:0007595 GO:0008283 GO:0055114 GO:0006826 GO:0006879 GO:0009186

GO-Score 0.59 0.59 0.59 0.59 0.59 0.59 0.55 0.33 0.33 0.33

Cellular Component GO:0005576 GO:0005829

GO-Score 0.73 0.72

(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 S802420_results.tar.bz2 to download the tarball file including all modeling results listed on this page]

Please cite the following articles when you use the I-TASSER server:

Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. Cell Reports Methods, 1: 100014 (2021).
Chengxin Zhang, Peter L. Freddolino, and Yang Zhang. COFACTOR: improved protein function prediction by combining structure, sequence and protein-protein interaction information. Nucleic Acids Research, 45: W291-299 (2017).
Jianyi Yang, Yang Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.