I-TASSER results

Input Sequence in FASTA format

>protein (119 residues)
MDRVRRVVTDRDSGAGALARHPLAGRRTDPQLAAFYHRLMTTQRHCHTQATIAVARKLAE
RTRVTITTGRPYQLRDTNGDPVTARGAKELIDAHYHVDTRTHPHNRAHTDTMQNSKPAR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MDRVRRVVTDRDSGAGALARHPLAGRRTDPQLAAFYHRLMTTQRHCHTQATIAVARKLAERTRVTITTGRPYQLRDTNGDPVTARGAKELIDAHYHVDTRTHPHNRAHTDTMQNSKPAR
Prediction	CHHHHHHHCCCCCCCCHHHHCHHHHHHCCHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCEEEHCCCCCCCCHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHCCCCCC
Conf.Score	66788875678888763554456665469899999999997688766678999999999999997457998688758999889999999999874688544444554444554566789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MDRVRRVVTDRDSGAGALARHPLAGRRTDPQLAAFYHRLMTTQRHCHTQATIAVARKLAERTRVTITTGRPYQLRDTNGDPVTARGAKELIDAHYHVDTRTHPHNRAHTDTMQNSKPAR
Prediction	76314623455544222123244244533460153034012354342531102003301430130144443130433754414474044004441525664466354445446565568
	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

CHHHHHHHCCCCCCCCHHHHCHHHHHHCCHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCEEEHCCCCCCCCHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHCCCCCC
MDRVRRVVTDRDSGAGALARHPLAGRRTDPQLAAFYHRLMTTQRHCHTQATIAVARKLAERTRVTITTGRPYQLRDTNGDPVTARGAKELIDAHYHVDTRTHPHNRAHTDTMQNSKPAR

5cwiA2

0.12

0.94

0.79

MUSTER

ADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEHADIAKKCIKAAS-------EAAEEASKAAEEAQRHPDSQKARDEIKEASQKAEEVKERCER

5l7sA2

0.07

0.91

0.52

dPPAS

DTQMLTLFQKTMTEEEDIIKLVHMLRNNPKSHADKLERYLLLTSESSHKTMADVWLKAPEEVFRILRLAE-----KQDDNRMLNLWLRYTQTYRDKIDKNAFSDAEALQFFRK------

4n69A1

0.12

0.09

0.76

0.57

wdPPAS

--------APDEEGW-QIKAEARRDAESEPALASYLYSTIL----SHSSLERSLSFHLGNKLC---------------SSTLLSTLLYDLFLNAFSSDPSLRSAAVADLRAARERDPAC

5dxzA2

0.14

0.13

0.91

0.78

wMUSTER

ASEVRLLLSTKWNV-GRLYQLPIVGEEFAEALTNIFRDLATE-----DDPRAELPFHITMSVIEM-RRNDGKIPSPLSADSLP-ETAIMLADASLAV-SLPADRVEKTLELIKQADA--

5dxzA2

0.15

0.13

0.87

0.63

wPPAS

ASEVRLLLSTK----GRLYQLPIVGEEFAEALTNIFRDLATE-----DDPRAELPFHITMSVIE--RRNDGKIPSPLSADS-LPETAIMLADASLAV-SLPADRVEKTLELIKQ-ADA-

2q24B

0.12

0.11

0.94

0.63

dPPAS2

CDSVPGLLAELPPAEALRAWTRRFIDYATAKLGADALRAVVASGGDPYGDSRQLIQSALTALDAAAAAGE---IRDIRSTDFAALAGIALTSS----RPDQRAQAERLLDLVLDGRPTA

5cwiA2

0.11

0.96

0.80

PPAS

ADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEH--PNADIAKKCIKAASEAAEEASKAAEEAQRHPDSQKARDEIKEASQKAEEVKERCER---

4o6jA3

0.14

0.08

0.59

0.72

Env-PPAS

--------------PSGDREANRFLRK--HRTAEILLSRCIGPWERDEEAIEHGMEEIIQRTIERF--GVD---RCPHGNPIPDPEG--------NVEP--------------------

5cwqA2

0.10

0.97

0.79

MUSTER

SEEAERASEKAQRVLEEARKVSEEAREQDEVLALALIAIALAVLALAEVACCRGNKEEAERAYEDARRVEEEARKVKESAE-GDSEVKRLAEEAE---QLAREARRHVQECRGGWLEHH

4y9jA2

0.13

0.97

0.51

dPPAS

GKRVEQLLGNTKTEDEKLKKSKEAVESALKQLQKLLVKASDSAIQGETR-IDSVARHIAFTIARIYSGAIDHASDSSVANQSDIEVAYRYCCEQPLIDLRWSERVKADREIVFDNFT--

(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=-3.09

Estimated TM-score = 0.37±0.12

Estimated RMSD = 11.2±4.6Å

Download Model 2

C-score=-2.90

Download Model 3

C-score=-3.80

Download Model 4

C-score=-3.41

Download Model 5

C-score=-3.98

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	2z1qB	0.576	4.24	0.061	0.958
2	3ripA2	0.525	4.50	0.079	0.891
3	3nazA3	0.518	3.81	0.068	0.840
4	3nz4A	0.518	4.74	0.035	0.908
5	1xv5A2	0.517	3.79	0.041	0.773
6	3s27A2	0.516	4.12	0.051	0.790
7	2amvA	0.514	4.17	0.029	0.849
8	4qlbA2	0.513	4.16	0.039	0.840
9	1fbvA	0.512	4.57	0.064	0.891
10	3sksA2	0.512	4.11	0.078	0.798

(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	0.08	5	4y28K	CLA	Rep, Mult	51,54,55,58,94
2	0.06	4	3bd7A	CKB	Rep, Mult	25,34,36,37
3	0.05	3	4n3eC	2AN	Rep, Mult	56,60
4	0.05	3	3wmn1	CRT	Rep, Mult	52,56
5	0.03	2	1xoiB	288	Rep, Mult	61,64,89,93
6	0.03	2	2iegA	FRY	Rep, Mult	33,58,62,93
7	0.03	2	5da5A	CA	Rep, Mult	60,63
8	0.03	2	3dylB	MG	Rep, Mult	29,47
9	0.02	1	2h9dD	PYR	Rep, Mult	49,52
10	0.02	1	2atfA	NI	Rep, Mult	45,47,104
11	0.02	1	2i14A	ZN	Rep, Mult	45,76,98
12	0.02	1	3dr2B	CA	Rep, Mult	61,76
13	0.02	1	2qn8A	NBY	Rep, Mult	20,23,24,27,72,73
14	0.02	1	1k77A	MG	Rep, Mult	97,98
15	0.02	1	1fx4A	MG	Rep, Mult	29,76
16	0.02	1	1ckjB	WO4	Rep, Mult	75,88

	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	2qdgA	0.478	4.31	0.038	0.840	4.1.2.13	NA
2	0.060	1gz3A	0.415	5.07	0.036	0.798	1.1.1.38	NA
3	0.060	2qllA	0.404	4.79	0.051	0.698	2.4.1.1	56
4	0.060	1e1yA	0.364	4.64	0.043	0.630	2.4.1.1	NA
5	0.060	1y2mB	0.481	5.10	0.053	0.916	4.3.1.24	NA
6	0.060	1adoA	0.459	4.74	0.048	0.832	4.1.2.13	NA
7	0.060	1fbaC	0.472	4.40	0.065	0.824	4.1.2.13	NA
8	0.060	2z1qB	0.576	4.24	0.061	0.958	1.3.99.3	25
9	0.060	1fbvA	0.512	4.57	0.064	0.891	6.3.2.19	NA
10	0.060	2wyeB	0.498	4.35	0.083	0.798	3.5.1.97	NA
11	0.060	3gqbA	0.478	4.72	0.055	0.832	3.6.3.14	90
12	0.060	1ygpA	0.507	4.08	0.030	0.832	2.4.1.1	NA
13	0.060	3mc4A	0.494	3.93	0.042	0.790	2.3.1.30	64,94
14	0.060	2pffB	0.481	4.71	0.046	0.866	2.3.1.86	25
15	0.060	3dwcB	0.498	4.10	0.059	0.773	3.4.17.19	NA
16	0.060	1fdjA	0.462	4.41	0.046	0.790	4.1.2.13	NA
17	0.060	2nuwA	0.475	3.65	0.057	0.706	4.1.2.14	NA
18	0.060	1vncA	0.481	4.54	0.035	0.832	1.11.1.10	23,25,32,61
19	0.060	3hq2B	0.479	4.38	0.048	0.807	3.4.24.-	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	0.07	0.449	4.59	0.05	0.80	5ez3B	GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
1	0.07	0.428	3.98	0.09	0.68	3u33A	GO:0000062 GO:0003677 GO:0003995 GO:0005737 GO:0006974 GO:0008152 GO:0008470 GO:0009055 GO:0016491 GO:0016627 GO:0033539 GO:0043565 GO:0045892 GO:0050660 GO:0052890 GO:0055088 GO:0055114
2	0.07	0.424	4.83	0.12	0.76	2fonB	GO:0000062 GO:0000166 GO:0003995 GO:0003997 GO:0005777 GO:0006631 GO:0006635 GO:0008152 GO:0009055 GO:0016627 GO:0033539 GO:0050660 GO:0052890 GO:0055088 GO:0055114
3	0.07	0.375	4.46	0.04	0.65	4x28C	GO:0000062 GO:0003995 GO:0008152 GO:0009055 GO:0016627 GO:0033539 GO:0050660 GO:0052890 GO:0055088 GO:0055114
4	0.07	0.461	4.71	0.05	0.78	4y9jB	GO:0000062 GO:0000166 GO:0003995 GO:0005739 GO:0006629 GO:0006631 GO:0008152 GO:0009055 GO:0016491 GO:0016627 GO:0033539 GO:0050660 GO:0052890 GO:0055088 GO:0055114
5	0.07	0.449	4.20	0.02	0.71	3mpiC	GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0019439 GO:0050660 GO:0055114
6	0.07	0.428	4.69	0.02	0.75	4rm7A	GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
7	0.07	0.431	4.39	0.04	0.71	2a1tC	GO:0000062 GO:0003995 GO:0005634 GO:0005739 GO:0005759 GO:0005777 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0009055 GO:0016491 GO:0016627 GO:0019254 GO:0030424 GO:0033539 GO:0042802 GO:0045329 GO:0050660 GO:0051791 GO:0051793 GO:0052890 GO:0055088 GO:0055114 GO:0070062 GO:0070991
8	0.07	0.382	4.48	0.07	0.66	3nf4A	GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
9	0.06	0.382	4.66	0.06	0.68	1jqiA	GO:0000062 GO:0003995 GO:0004085 GO:0005739 GO:0005759 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0009055 GO:0016491 GO:0016627 GO:0031966 GO:0033539 GO:0042594 GO:0046359 GO:0050660 GO:0051289 GO:0051384 GO:0055088 GO:0055114
10	0.06	0.407	4.95	0.04	0.73	4kcfA	GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
11	0.06	0.400	4.62	0.11	0.70	3mkhA	GO:0000166 GO:0008152 GO:0016627 GO:0050660 GO:0055114
12	0.06	0.400	4.55	0.09	0.69	1is2A	GO:0000062 GO:0003995 GO:0003997 GO:0005504 GO:0005777 GO:0006091 GO:0006629 GO:0006631 GO:0006635 GO:0006693 GO:0008152 GO:0009055 GO:0016401 GO:0016491 GO:0016627 GO:0019395 GO:0033539 GO:0033540 GO:0050660 GO:0052890 GO:0055088 GO:0055114
13	0.06	0.434	4.27	0.04	0.71	5af7B	GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
14	0.06	0.435	3.98	0.03	0.69	3mddA	GO:0000062 GO:0001889 GO:0003995 GO:0005739 GO:0005759 GO:0005777 GO:0005978 GO:0006082 GO:0006111 GO:0006629 GO:0006631 GO:0006635 GO:0007507 GO:0008152 GO:0009055 GO:0009409 GO:0009437 GO:0009791 GO:0016491 GO:0016627 GO:0019254 GO:0033539 GO:0042594 GO:0050660 GO:0051791 GO:0052890 GO:0055007 GO:0055088 GO:0055114 GO:0070991
15	0.06	0.397	4.22	0.05	0.61	1r2jA	GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
16	0.06	0.405	4.26	0.07	0.67	1ivhA	GO:0000062 GO:0003995 GO:0005739 GO:0005759 GO:0006552 GO:0008152 GO:0008470 GO:0009055 GO:0009083 GO:0016491 GO:0016627 GO:0033539 GO:0050660 GO:0052890 GO:0055088 GO:0055114
17	0.06	0.358	4.91	0.03	0.62	4l1fA	GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
18	0.06	0.400	5.15	0.05	0.75	3pfdC	GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114

Consensus prediction of GO terms

Molecular Function	GO:0016491	GO:0000166	GO:0050662	GO:1901681
GO-Score	0.58	0.58	0.58	0.47
Biological Processes	GO:0006635	GO:0048878
GO-Score	0.47	0.47
Cellular Component	GO:0005739	GO:0005777
GO-Score	0.07	0.07

(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 Rv3845

[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]