I-TASSER results

Input Sequence in FASTA format

>protein (136 residues)
MLPSTVVGVLLAAGAGRWYGKPKVLVDGWLDTAVGALRDGGCNDVILVLGAVEVSAPAGV
TAITAPDWQQGLSASVRAGLAQADREHADYAVLHVIDTPDVNAKVVARVLGRALVSRSGL
AGRGRIPAHSARRRGC

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MLPSTVVGVLLAAGAGRWYGKPKVLVDGWLDTAVGALRDGGCNDVILVLGAVEVSAPAGVTAITAPDWQQGLSASVRAGLAQADREHADYAVLHVIDTPDVNAKVVARVLGRALVSRSGLAGRGRIPAHSARRRGC
Prediction	CCCCCEEEEEHCCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCEEEEEHCCCHHHCCCCCEEEHCCCCCCCHHHHHHHHHHHHCCCCCCEEEEEHCCCCCCCHHHHHHHHHHHCCCCCHCCCCCCCCEEHCCCCCC
Conf.Score	9999779999679998878988876589999999999996998699996885676467988998798555958999999999667899889998588899999999999998756665447767985775577899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MLPSTVVGVLLAAGAGRWYGKPKVLVDGWLDTAVGALRDGGCNDVILVLGAVEVSAPAGVTAITAPDWQQGLSASVRAGLAQADREHADYAVLHVIDTPDVNAKVVARVLGRALVSRSGLAGRGRIPAHSARRRGC
Prediction	8664400000000231252544130042003200420471504300000224354154604203043364231200210042037650300000003022033500430164244333114233221011236357
	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                 120

                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCEEEEEHCCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCEEEEEHCCCHHHCCCCCEEEHCCCCCCCHHHHHHHHHHHHCCCCCCEEEEEHCCCCCCCHHHHHHHHHHHCCCCCHCCCCCCCCEEHCCCCCC
MLPSTVVGVLLAAGAGRWYGKPKVLVDGWLDTAVGALRDGGCNDVILVLGAVEVSAPAGVTAITAPDWQQGLSASVRAGLAQADREHADYAVLHVIDTPDVNAKVVARVLGRALVSRSGLAGRGRIPAHSARRRGC

2wawA

0.27

0.26

0.96

2.03

MUSTER

LR-SRVTGVVLAAGYSRRLGTPKQLLPTLLGATLAMARRCPFDQLIVTLGGAADEVLDGLDIVLVDDAGLG-SSSLKSALTWVDP-TAEGIVLMLGDQPGITASAVASLIAGGRGATCEYANGIGHPFWVSRGV--

2wawA

0.27

0.26

0.98

2.72

dPPAS

-LRSRVTGVVLAAGYSRRLGTPKQLLPTLLGATLAMARRCPFDQLIVTLGGAADEVLDGLDIVLVDDAGLG-SSSLKSALTWV-DPTAEGIVLMLGDQPGITASAVASLIAGGRGATCEYANGIGHPFWVSRGVFG

3d8vA1

0.26

0.18

0.71

2.72

wdPPAS

MTPGDTAVLVLAAGPGTRMRSPKVLHTSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSG----------------------------------------

2wawA

0.28

0.26

0.96

2.37

wMUSTER

--RSRVTGVVLAAGYSRRLGTPKQLLPTLLGATLAMARRCPFDQLIVTLGGAADEVLDGLDIVLVDDAGLG-SSSLKSALTWVDP-TAEGIVLMLGDQPGITASAVASLIAGGRGATCEYANGIGHPFWVSRGV--

2we9A

0.25

0.24

0.95

2.76

wPPAS

---TQITGVVLAAGRSNRLGTPKQLLPTVLGATLDVARQAGFDQLILTLGGAASAVRAAADVVVVEDV--ERAASLRVALARVHPR--ATGIVLLGDQPQVAPATLRRIIDVGPEIVCRYADGVGHPFWFSRTVGV

2we9A

0.24

0.23

0.93

6.09

dPPAS2

---TQITGVVLAAGRSNRLGTPKQLLPTVLGATLDVARQAGFDQLILTLGGAASAVLDGTDVVVVEDV--ERAASLRVALARVHPRAT--GIVLLGDQPQVAPATLRRIIDVGPEIVCRYADGVGHPFWFSRT--V

2we9A

0.25

0.24

0.95

2.59

PPAS

---TQITGVVLAAGRSNRLGTPKQLLPTVLGATLDVARQAGFDQLILTLGGAASAVLDGTDVVVVEDV--ERAASLRVALARVHPR--ATGIVLLGDQPQVAPATLRRIIDVGPEIVCRYADGVGHPFWFSRTVGV

2we9A

0.25

0.24

0.95

2.95

Env-PPAS

---TQITGVVLAAGRSNRLGTPKQLLPTVLGATLDVARQAGFDQLILTLGGAASAVRDGTDVVVVEDV--ERAASLRVALARVHPR--ATGIVLLGDQPQVAPATLRRIIDVGPEIVCRYADGVGHPFWFSRTVGV

3d5nA

0.23

0.21

0.90

1.81

MUSTER

----NIGVIILAAGEGKRFGGDKLLAKPII----RTIRIYGDLEKIIIVGKYVNELPLDQIVIYNPFWNEGISTSLKLGLRFF--KDYDAVLVALGD-PFVTKEDVNKIINTFKPNCKTHKGERGNPVLISKSL--

2we9A

0.24

0.23

0.95

2.71

dPPAS

---TQITGVVLAAGRSNRLGTPKQLLPTVLGATLDVARQAGFDQLILTLGGAASAVLDGTDVVVVEDV--ERAASLRVALARVHPRAT--GIVLLGDQPQVAPATLRRIIDVGPEIVCRYADGVGHPFWFSRTVFG

(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=0.76

Estimated TM-score = 0.82±0.09

Estimated RMSD = 3.1±2.2Å

Download Model 2

C-score=-5.00

Download Model 3

C-score=-5.00

Download Model 4

C-score=-5.00

Download Model 5

C-score=-5.00

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	2wawA	0.886	1.69	0.256	0.978
2	2we9A	0.860	1.48	0.256	0.949
3	3d8vA	0.844	2.14	0.207	0.993
4	1vpaA	0.827	1.93	0.229	0.963
5	2xwlA	0.824	1.83	0.242	0.941
6	1i52A	0.824	1.90	0.223	0.956
7	1hm8A1	0.821	1.95	0.168	0.963
8	1h7gA	0.815	1.96	0.171	0.949
9	4xwiA	0.812	2.27	0.121	0.971
10	1yp3C1	0.809	2.28	0.172	0.985

(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	0.63	82	2xwlA	CTP	Rep, Mult	11,12,13,14,15,16,17,18,23,68,69,71,72,75,95,96,97
2	0.09	11	3jukA	MG	Rep, Mult	23,97
3	0.01	2	1yp2A	PMB	Rep, Mult	9,11,47,48,49,62,63
4	0.01	1	4k6rA	ATP	Rep, Mult	13,14,15,16,17,18,50,65,68,69,71,75
5	0.01	1	2oi7A	GN1	Rep, Mult	12,15,48,49,50,51

	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	0.192	2px7A	0.752	2.06	0.225	0.882	2.7.7.60	16,22,36
2	0.130	2vsiB	0.795	2.20	0.126	0.934	2.7.7.60	11
3	0.105	1eziA	0.792	2.34	0.131	0.949	2.7.7.43	NA
4	0.099	1vpaA	0.827	1.93	0.229	0.963	2.7.7.60	NA
5	0.090	1qwjB	0.807	2.12	0.115	0.963	2.7.7.43	11,14,73
6	0.075	1vgwB	0.770	2.30	0.153	0.912	2.7.7.60	12
7	0.067	3k8dA	0.801	2.30	0.153	0.963	2.7.7.38	NA
8	0.067	3hl3A	0.788	2.06	0.134	0.934	2.7.7.24	NA
9	0.060	1jv3A	0.760	2.88	0.096	0.993	2.7.7.23	12
10	0.060	3jtjA	0.804	2.28	0.153	0.963	2.7.7.38	NA
11	0.060	1i52A	0.824	1.90	0.223	0.956	2.7.7.60,2.7.7.-	NA
12	0.060	1vicA	0.799	2.25	0.122	0.963	2.7.7.38	NA
13	0.060	2pa4B	0.796	2.31	0.143	0.978	2.7.7.9	NA
14	0.060	1h7eA	0.814	1.96	0.171	0.949	2.7.7.38	NA
15	0.060	1yp3C	0.809	2.28	0.172	0.985	2.7.7.27	108
16	0.060	2v0hA	0.795	2.15	0.153	0.963	2.3.1.157,2.7.7.23	NA
17	0.060	2icyB	0.757	2.68	0.112	0.985	2.7.7.9	11,20
18	0.060	1lvwA	0.765	2.56	0.122	0.963	2.7.7.24	17
19	0.060	3brkX	0.738	2.72	0.146	0.956	2.7.7.27	37
20	0.060	1h7tA	0.814	1.96	0.163	0.949	2.7.7.38	23
21	0.060	2cu2A	0.787	2.33	0.183	0.963	2.7.7.13	NA
22	0.060	1mc3A	0.744	2.43	0.134	0.934	2.7.7.24	NA
23	0.060	2i5kB	0.751	2.81	0.097	0.985	2.7.7.9	11,20,23,24,30
24	0.060	3d8vA	0.844	2.14	0.207	0.993	2.7.7.23,2.3.1.157	NA
25	0.060	2ux8A	0.773	2.59	0.135	0.971	2.7.7.9	NA
26	0.060	2ggoA	0.760	2.28	0.176	0.919	2.7.7.24	NA
27	0.060	3fwwA	0.795	2.07	0.177	0.956	2.3.1.157,2.7.7.23	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	0.45	0.876	1.64	0.25	0.97	2we9B	GO:0046872
1	0.36	0.824	1.90	0.22	0.96	1i52A	GO:0000287 GO:0003824 GO:0005829 GO:0008299 GO:0016114 GO:0016740 GO:0016779 GO:0019288 GO:0042802 GO:0050518
2	0.35	0.827	1.93	0.23	0.96	1vpaA	GO:0003824 GO:0008299 GO:0016114 GO:0016740 GO:0016779 GO:0019288 GO:0050518
3	0.33	0.824	1.77	0.23	0.94	2xwlB	GO:0000166 GO:0003824 GO:0008299 GO:0016114 GO:0016740 GO:0016779 GO:0019288 GO:0050518
4	0.32	0.795	2.07	0.18	0.96	3fwwA	GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0006048 GO:0008152 GO:0008360 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0046872 GO:0071555
5	0.31	0.816	2.06	0.15	0.96	2oi6B	GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0005829 GO:0006048 GO:0008152 GO:0008360 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0042802 GO:0046872 GO:0071555
6	0.27	0.770	2.53	0.20	0.92	3d5nA
7	0.23	0.834	1.97	0.20	0.97	2xwnB	GO:0000287 GO:0002135 GO:0003824 GO:0005886 GO:0008270 GO:0008299 GO:0016114 GO:0016740 GO:0016779 GO:0019288 GO:0030145 GO:0040007 GO:0050518 GO:0051484
8	0.23	0.821	1.95	0.17	0.96	1hm8A	GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0006048 GO:0008152 GO:0008360 GO:0009058 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0046872 GO:0071555
9	0.22	0.886	1.69	0.26	0.98	2wawA
10	0.20	0.844	2.14	0.21	0.99	3d8vA	GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0006048 GO:0008152 GO:0008360 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0040007 GO:0046872 GO:0070569 GO:0071555
11	0.19	0.814	1.96	0.17	0.95	1h7eA	GO:0005737 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
12	0.18	0.783	2.10	0.13	0.93	2y6pB	GO:0005737 GO:0005829 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
13	0.18	0.828	1.92	0.21	0.96	3dk5A	GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0006048 GO:0008152 GO:0008360 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0046872 GO:0071555
14	0.18	0.819	2.28	0.17	0.97	4zdqA	GO:0003824 GO:0008299 GO:0016114 GO:0016740 GO:0016779 GO:0019288 GO:0050518
15	0.18	0.796	2.31	0.14	0.98	2pa4B	GO:0003983 GO:0009058 GO:0016740 GO:0016779
16	0.17	0.773	2.56	0.14	0.97	2ux8G	GO:0003983 GO:0006011 GO:0009058 GO:0016740 GO:0016779
17	0.17	0.773	2.59	0.14	0.97	2ux8A	GO:0003983 GO:0006011 GO:0009058 GO:0016740 GO:0016779
18	0.17	0.787	2.29	0.12	0.94	3tqdA	GO:0005737 GO:0005829 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
19	0.17	0.807	2.12	0.12	0.96	1qwjB	GO:0005634 GO:0005829 GO:0006054 GO:0006055 GO:0008781 GO:0016020 GO:0016740 GO:0016779
20	0.17	0.801	2.30	0.15	0.96	3k8dA	GO:0000287 GO:0005737 GO:0005829 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
21	0.16	0.794	2.14	0.15	0.96	4e1kA	GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0006048 GO:0008152 GO:0008360 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0046872 GO:0071555
22	0.15	0.774	2.43	0.13	0.96	4jd0A	GO:0009058 GO:0016740 GO:0016779
23	0.15	0.754	2.88	0.13	0.99	4bqhA	GO:0003977 GO:0005829 GO:0006011 GO:0006048 GO:0008152 GO:0016740 GO:0016779 GO:0070569
24	0.15	0.760	2.28	0.18	0.92	2ggoA	GO:0000166 GO:0003977 GO:0009058 GO:0016740 GO:0016779 GO:0019134
25	0.09	0.812	2.27	0.12	0.97	4xwiA	GO:0005737 GO:0005829 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
26	0.08	0.805	2.28	0.13	0.97	3oamA	GO:0005737 GO:0005829 GO:0008690 GO:0009103 GO:0009244 GO:0016740 GO:0016779 GO:0019294 GO:0033468
27	0.08	0.804	2.28	0.15	0.96	3jtjA	GO:0005737 GO:0005829 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
28	0.07	0.799	2.25	0.12	0.96	1vicA	GO:0005737 GO:0005829 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
29	0.07	0.786	2.47	0.13	0.97	5i1fA	GO:0003983 GO:0006011 GO:0009058 GO:0016740 GO:0016779
30	0.07	0.801	2.25	0.15	0.96	4d48B	GO:0003983 GO:0006011 GO:0009058 GO:0016740 GO:0016779
31	0.07	0.804	2.29	0.14	0.97	2e3dC	GO:0000287 GO:0003983 GO:0005829 GO:0006011 GO:0009058 GO:0009103 GO:0009242 GO:0016740 GO:0016779 GO:0033499
32	0.07	0.789	2.50	0.13	0.98	3polA	GO:0005737 GO:0008690 GO:0009103 GO:0016740 GO:0016779 GO:0019294 GO:0033468
33	0.07	0.770	2.40	0.14	0.96	5j49A	GO:0003983 GO:0006011 GO:0009058 GO:0016740 GO:0016779

Consensus prediction of GO terms

Molecular Function	GO:0050518	GO:0000287	GO:0042802	GO:0000166	GO:0019134	GO:0003977
GO-Score	0.72	0.56	0.36	0.34	0.32	0.32
Biological Processes	GO:0016114	GO:0019288	GO:0009245	GO:0009252	GO:0006048	GO:0009103	GO:0071555	GO:0008360
GO-Score	0.72	0.72	0.32	0.32	0.32	0.32	0.32	0.32
Cellular Component	GO:0005829
GO-Score	0.36

(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 Rv0345

[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]