I-TASSER results

Input Sequence in FASTA format

>protein (110 residues)
MPGVITNSESPTAADHDRITATRETLEDYTLRLAPRSYRRWPPAVVGISALGGIAYLADF
AIGANVGITWGTANALCGIAIFALVVFVTGLPLAYYAARYNIDLDLIYPR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MPGVITNSESPTAADHDRITATRETLEDYTLRLAPRSYRRWPPAVVGISALGGIAYLADFAIGANVGITWGTANALCGIAIFALVVFVTGLPLAYYAARYNIDLDLIYPR
Prediction	CCCCCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCHHHCCCCHHHHHHHHHHHHHHHHHHHHCHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCEEHCCC
Conf.Score	98777887766554456555466654443344477666557768899999999999999987556666547899999999999999999999999999878973444579
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MPGVITNSESPTAADHDRITATRETLEDYTLRLAPRSYRRWPPAVVGISALGGIAYLADFAIGANVGITWGTANALCGIAIFALVVFVTGLPLAYYAARYNIDLDLIYPR
Prediction	75563677445344524533355642432103312543462333313321322221333333213233333331023033312333332233202201434032312358
	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

CCCCCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCHHHCCCCHHHHHHHHHHHHHHHHHHHHCHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCEEHCCC
MPGVITNSESPTAADHDRITATRETLEDYTLRLAPRSYRRWPPAVVGISALGGIAYLADFAIGANVGITWGTANALCGIAIFALVVFVTGLPLAYYAARYNIDLDLIYPR

1h2sB

0.11

0.05

0.49

1.31

dPPAS2

--------------------------------------------GAVFIFVGALTVLFGAIAYGEVTAAAAVQEAAVSAILGLIILLGINLGLVAATL------------

1ifdA

0.16

0.07

0.45

1.18

dPPAS2

----------------------------------------AEGDDPAKAAFDSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS--------------------

4x5mA

0.15

0.12

0.76

0.83

MUSTER

-----------DTILLTGLFAAFFT----TFAFAPQSIKTIRTRNTEGI----VVMYIMFLTGVISWIAYGIMRSDFAVLIANIVTLFLAAPVLVITLINR-------KK

1h2sB

0.17

0.09

0.54

0.73

dPPAS

-------------------------------------------GAVFIFVGALTVLFGAIAYGVTAAAATGDAAAVQEAAVSAILGLIILLGINLGLVAATL--------

5ezmA3

0.20

0.12

0.60

0.81

wdPPAS

------------------------------------SPRSWGKQLIGMAIVAACGLLASPVV-ATLNAN-HIPNSFYRAYAVWVAVAFVVMLLGIAVARL------LLRR

2qeuB

0.17

0.16

0.94

0.88

wMUSTER

LPEALVQ-LAEYAPEYSRRTTLKSEADGAKL---PLKYKHL-ILVVLDAIRDEPIGIVNHTRAANAGL--SVDELIEGILLGIIVYGPAWGKTGRKAVTFAVEFELAGKR

1esxA

0.21

0.15

0.70

0.89

wPPAS

MEQAPEDQ--PQREPYNDWT---ELLEE-AVRHFP---RIW-----------------LHSLGQHIYETYG--TGVEALIRILQQLLFIHFRIGCRHSRIGII-----RR

2c0wA

0.16

0.07

0.45

1.13

dPPAS2

----------------------------------------AEGDDPAKAAFDSLQASATEMIGYAWAMVVVIVGATIGIKLFKKFTSKAS--------------------

4rngA

0.17

0.11

0.65

0.89

PPAS

--------------DLNNLIG--------TSALIPQALKIYKTKSAR------LAMFIFMAIGITLWFFYGVLIKEIPVILANLISLILIFLIIFMKIRY----------

1esxA

0.19

0.15

0.78

0.84

Env-PPAS

M-EQAPEDQGPQREPYNDWTLELEELKNEAVRHFP---RIW-----------------LHSLGQHIYETYGTWTGVEALIRILQQLLFIHFRIGCRHSRIGI---IQQRR

(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=-2.45

Estimated TM-score = 0.43±0.14

Estimated RMSD = 9.5±4.6Å

Download Model 2

C-score=-2.82

Download Model 3

C-score=-3.62

Download Model 4

C-score=-4.00

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	3uo2A	0.634	2.93	0.084	0.836
2	3jd8A3	0.624	3.26	0.067	0.900
3	1fpoA2	0.622	2.69	0.079	0.782
4	4k1pA	0.618	3.50	0.057	0.846
5	4ut1A	0.616	2.99	0.072	0.818
6	1sumB	0.611	3.77	0.028	0.864
7	4q25A	0.607	3.61	0.066	0.855
8	2lm9A	0.605	2.14	0.049	0.736
9	4a01A	0.604	3.42	0.085	0.864
10	3hhoB	0.602	2.35	0.074	0.736

(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	0.10	4	4am2B	HEM	Rep, Mult	54,57,58,61,84,88,91,94
2	0.09	4	3s90A	III	Rep, Mult	44,46,49,50,53,56,57,60,63,79,93
3	0.05	2	5c65B	37X	Rep, Mult	39,52,86,89
4	0.05	2	5l8gV	CA	Rep, Mult	64,79,82
5	0.05	2	2dysA	DCW	Rep, Mult	57,91,94
6	0.05	2	3aodA	MIY	Rep, Mult	37,38,43,46,50
7	0.05	2	2qveA	247	Rep, Mult	27,29,32
8	0.02	1	3au2A	CA	Rep, Mult	103,105
9	0.02	1	2bfnA	CA	Rep, Mult	27,28
10	0.02	1	3tyhC	CU	Rep, Mult	95,96
11	0.02	1	3a0hJ	MGE	Rep, Mult	60,63,64,67

	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	0.194	1vp7B	0.451	2.61	0.030	0.554	3.1.11.6	55,57,64,83
2	0.060	1s5jA	0.575	3.87	0.073	0.909	2.7.7.7	NA
3	0.060	1knpA	0.571	3.43	0.050	0.827	1.4.3.16	36
4	0.060	1jk0A	0.550	3.98	0.067	0.809	1.17.4.1	NA
5	0.060	2j62A	0.567	3.35	0.082	0.782	3.2.1.52	6,9
6	0.060	3gnrA	0.552	3.63	0.095	0.846	3.2.1.21	27
7	0.060	3gnoA	0.552	3.63	0.095	0.846	3.2.1.21	NA
8	0.060	2oa6D	0.558	3.68	0.040	0.900	4.2.3.9	NA
9	0.060	2dgaA	0.549	3.61	0.085	0.836	3.2.1.21	NA
10	0.060	1clqA	0.399	4.64	0.020	0.727	2.7.7.7	65
11	0.060	1yq3A	0.537	3.77	0.065	0.827	1.3.5.1	NA
12	0.060	3kb9A	0.588	3.79	0.107	0.927	4.2.3.37	96,108
13	0.060	1qleC	0.550	4.12	0.047	0.882	1.9.3.1	55
14	0.060	3ckeD	0.556	3.71	0.040	0.900	4.2.3.9	NA
15	0.060	1dgpA	0.551	3.77	0.030	0.900	4.2.3.9,4.1.99.7	NA
16	0.060	2jguA	0.579	3.66	0.073	0.873	2.7.7.7	58
17	0.060	1kf6A	0.559	3.71	0.115	0.827	1.3.99.1	NA
18	0.060	1tgoA	0.573	3.91	0.055	0.882	2.7.7.7	34,56
19	0.060	1chuA	0.572	3.67	0.060	0.836	1.4.3.16	32
20	0.060	1jnrA	0.560	3.94	0.086	0.855	1.8.99.2	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	0.12	0.363	3.43	0.03	0.52	3ucsC	GO:0003677 GO:0003681 GO:0005737 GO:0006457 GO:0009295 GO:0051082
1	0.08	0.565	2.86	0.08	0.74	3uo2B	GO:0005739 GO:0005743 GO:0005758 GO:0005759 GO:0006457 GO:0006626 GO:0009060 GO:0016226 GO:0051087 GO:0051259
2	0.08	0.632	2.98	0.07	0.84	3uo3A	GO:0005739 GO:0005743 GO:0005758 GO:0005759 GO:0006457 GO:0006626 GO:0009060 GO:0016226 GO:0051087 GO:0051259
3	0.07	0.580	3.66	0.03	0.88	3w9iF	GO:0005215 GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0016020 GO:0016021 GO:0046677
4	0.07	0.619	2.82	0.06	0.80	1fpoA	GO:0005829 GO:0006457 GO:0016226 GO:0051087 GO:0051259 GO:0097428 GO:1990230
5	0.07	0.624	2.57	0.07	0.78	4it5B	GO:0006457 GO:0016226 GO:0051087 GO:0051259
6	0.07	0.605	3.43	0.04	0.89	2v50D	GO:0005215 GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0016020 GO:0016021 GO:0046677
7	0.07	0.604	3.06	0.09	0.80	3bvoA	GO:0005634 GO:0005737 GO:0005739 GO:0006457 GO:0016226 GO:0046872 GO:0051087 GO:0051259
8	0.07	0.496	3.54	0.04	0.71	2yk0A	GO:0004872 GO:0009405 GO:0016020 GO:0016021 GO:0046872
9	0.06	0.417	4.61	0.03	0.71	2d3aA	GO:0000166 GO:0003824 GO:0004356 GO:0005524 GO:0005737 GO:0006542 GO:0006807 GO:0016874
10	0.06	0.459	3.22	0.03	0.60	2nnuA	GO:0000166 GO:0003677 GO:0003700 GO:0006260 GO:0006275 GO:0006351 GO:0006355 GO:0016032 GO:0042025 GO:0044163
11	0.06	0.427	3.99	0.10	0.62	2ej7A	GO:0070062
12	0.06	0.385	4.97	0.10	0.71	4zhtA	GO:0000166 GO:0003824 GO:0004553 GO:0005524 GO:0005737 GO:0005829 GO:0006045 GO:0006047 GO:0006054 GO:0007155 GO:0008152 GO:0008761 GO:0009384 GO:0016301 GO:0016310 GO:0016740 GO:0016787 GO:0046835 GO:0046872
13	0.06	0.399	4.14	0.08	0.65	3f7jA	GO:0016491 GO:0043892 GO:0055114
14	0.06	0.624	3.26	0.07	0.90	3jd8A	GO:0001618 GO:0004872 GO:0004888 GO:0005319 GO:0005576 GO:0005635 GO:0005764 GO:0005765 GO:0005768 GO:0005783 GO:0005794 GO:0005886 GO:0005887 GO:0006486 GO:0006629 GO:0006897 GO:0006914 GO:0007041 GO:0007165 GO:0007628 GO:0008202 GO:0008203 GO:0008206 GO:0015248 GO:0015485 GO:0016020 GO:0016021 GO:0016032 GO:0016242 GO:0030301 GO:0031579 GO:0031902 GO:0031982 GO:0033344 GO:0042493 GO:0042632 GO:0045121 GO:0046686 GO:0046718 GO:0048471 GO:0060548 GO:0070062 GO:0071383 GO:0071404 GO:0090150 GO:2000189
15	0.06	0.378	3.83	0.04	0.60	2xhsA	GO:0000976 GO:0001077 GO:0002165 GO:0003677 GO:0003682 GO:0003700 GO:0003707 GO:0003712 GO:0004879 GO:0005634 GO:0005737 GO:0006351 GO:0006355 GO:0006357 GO:0006366 GO:0007365 GO:0007480 GO:0007552 GO:0008134 GO:0008219 GO:0008270 GO:0009725 GO:0010906 GO:0016319 GO:0016322 GO:0035071 GO:0035073 GO:0035074 GO:0035075 GO:0035626 GO:0040034 GO:0042048 GO:0043401 GO:0043565 GO:0045944 GO:0046872 GO:0046982 GO:0048813 GO:0055088 GO:0090575
16	0.06	0.380	4.34	0.04	0.63	3mxaA
17	0.06	0.342	4.87	0.09	0.66	3qntA	GO:0005886 GO:0006629 GO:0006695 GO:0008144 GO:0008202 GO:0008203 GO:0015918 GO:0016020 GO:0016021 GO:0016324 GO:0017137 GO:0030299 GO:0030301 GO:0030659 GO:0031410 GO:0031489 GO:0031526 GO:0042157 GO:0042493
18	0.06	0.291	5.24	0.07	0.62	4zbgA	GO:0008080 GO:0016740

Consensus prediction of GO terms

Molecular Function	GO:0005515
GO-Score	0.42
Biological Processes	GO:0031163	GO:0006790	GO:0051188	GO:0006461	GO:0006457	GO:0006839	GO:0006605	GO:0045333	GO:0072655	GO:0007005
GO-Score	0.42	0.42	0.42	0.42	0.31	0.31	0.31	0.31	0.31	0.31
Cellular Component	GO:0031966	GO:0070013	GO:0031970	GO:0019866
GO-Score	0.31	0.31	0.31	0.31

(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 Rv3453

[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]