I-TASSER results

Input Sequence in FASTA format

>protein (110 residues)
MLASAATDLAGIGSALSAANAAAAAPTTAMLAACADEVSAVVASLFARHAQAYQALSLQA
TAFHQQFVQALTGAGGAYAAAEAVNAAVAQSVQQDVLNVINAPTQALFDR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MLASAATDLAGIGSALSAANAAAAAPTTAMLAACADEVSAVVASLFARHAQAYQALSLQATAFHQQFVQALTGAGGAYAAAEAVNAAVAQSVQQDVLNVINAPTQALFDR
Prediction	HHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
Conf.Score	57678999988888999999877777654567666557899999999999999999999999999999999997887778888998888999999998877999998789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MLASAATDLAGIGSALSAANAAAAAPTTAMLAACADEVSAVVASLFARHAQAYQALSLQATAFHQQFVQALTGAGGAYAAAEAVNAAVAQSVQQDVLNVINAPTQALFDR
Prediction	64433143144233324303230033022234334431121013102421540331244043104202420341233333343223332443444014223133333468
	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

HHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
MLASAATDLAGIGSALSAANAAAAAPTTAMLAACADEVSAVVASLFARHAQAYQALSLQATAFHQQFVQALTGAGGAYAAAEAVNAAVAQSVQQDVLNVINAPTQALFDR

2g38C

0.30

0.20

0.67

1.96

wdPPAS

ALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAHALTTG------------------------------------

2g38C

0.30

0.20

0.67

1.20

wMUSTER

ALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAHALTTG------------------------------------

2g38C

0.30

0.20

0.67

1.91

wPPAS

ALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAHALTTG------------------------------------

2g38C

0.30

0.20

0.67

1.62

dPPAS2

ALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAHALTTG------------------------------------

2g38C

0.30

0.20

0.67

1.11

PPAS

ALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAHALTTG------------------------------------

2g38C

0.30

0.20

0.67

1.44

Env-PPAS

ALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAHALTTG------------------------------------

5cwiA2

0.18

0.16

0.92

1.00

dPPAS2

------ADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEHP---NADIAKKCIKAASEAAEEASKAAEEAQRHSQKARDEIKEASQ

4ke2A

0.26

1.00

0.72

MUSTER

AAAAAATIAASAASVAAATAADDAAASIATINAASAAAKSIAAAAAMAAKDTAAAAASAAAAAVASAAKALETVKAAYAAATTANTAAAAAAATATTAAAAAAAKATIDN

2g38C

0.30

0.20

0.67

0.90

dPPAS

ALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAHALTTG------------------------------------

3zbhA

0.10

0.08

0.78

0.72

wdPPAS

ELRGVARQYNVESSNVTELIARLDQMSHTL----QGIWEGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR--------------------

(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=-1.45

Estimated TM-score = 0.54±0.15

Estimated RMSD = 7.2±4.2Å

Download Model 2

C-score=-2.96

Download Model 3

C-score=-1.80

Download Model 4

C-score=-4.67

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	3pltA	0.802	2.05	0.101	0.991
2	4wpcA	0.800	1.99	0.037	0.973
3	4nqiA	0.800	2.36	0.091	1.000
4	4ckgA	0.793	2.22	0.100	1.000
5	2v0oA	0.789	2.37	0.064	0.991
6	5c1fA	0.785	2.33	0.064	1.000
7	4e40A	0.782	2.55	0.091	1.000
8	2d4cB	0.781	2.37	0.073	1.000
9	2rakA	0.773	2.40	0.091	1.000
10	3g9gA	0.770	2.68	0.045	1.000

(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	0.14	12	4mbeE	III	Rep, Mult	43,46,47,50,51,53,54,57
2	0.07	8	1a02F	NUC	Rep, Mult	39,40,43,44,46,47,50,51
3	0.06	7	4qidB	MPG	Rep, Mult	51,54,55,58,59,62,107
4	0.05	6	1dh3C	NUC	Rep, Mult	38,39,42,43,46
5	0.04	5	2i0mA	ZN	Rep, Mult	17,21,54,58
6	0.04	5	3u90A	SDS	Rep, Mult	20,54,58,62
7	0.04	5	4mbeB	III	Rep, Mult	47,50,51,53,54,57
8	0.02	2	2np5A	NDS	Rep, Mult	103,104,105,106,107
9	0.02	2	3q0vA	LL4	Rep, Mult	16,26,27,30,31,34,64,70,71,74,98,101
10	0.02	2	4j4qA	BOG	Rep, Mult	75,93,96
11	0.02	2	2lfdA	ZN	Rep, Mult	9,64,67,96,101
12	0.02	2	1zv8C	III	Rep, Mult	46,47,50,54,57,58,61,64,65,68,71,72,75,78,79,82
13	0.01	1	2q0yA	MG	Rep, Mult	34,36
14	0.01	1	1i4d1	III	Rep, Mult	7,10,13,14,17,18,20,21,22,24,25,58,61,65,68,69

	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	0.112	1cxzB	0.487	2.22	0.030	0.600	2.7.11.13	29
2	0.103	1urfA	0.458	3.37	0.041	0.664	2.7.11.13	51
3	0.103	1a91A	0.497	2.44	0.100	0.636	3.6.3.14	NA
4	0.066	1wu0A	0.476	2.44	0.074	0.618	3.6.3.14	NA
5	0.066	2w5jA	0.465	2.68	0.116	0.627	3.6.3.14	NA
6	0.060	1qd1B	0.364	4.91	0.032	0.700	2.1.2.5,4.3.1.4	NA
7	0.060	1mhyD	0.614	2.60	0.082	0.782	1.14.13.25	NA
8	0.060	1y2mB	0.624	3.73	0.120	0.964	4.3.1.24	NA
9	0.060	2hvgA	0.637	3.11	0.094	0.873	4.3.2.2	NA
10	0.060	3a68R	0.626	2.35	0.113	0.782	1.16.3.1	17
11	0.060	3gzhA	0.605	2.65	0.034	0.791	4.3.2.2	NA
12	0.060	1cc1L	0.650	2.92	0.091	0.891	1.12.99.6	NA
13	0.060	1i0aA	0.659	2.84	0.079	0.909	4.3.2.1	NA
14	0.060	1j3uA	0.683	2.44	0.061	0.882	4.3.1.1	NA
15	0.060	1occA	0.606	3.30	0.080	0.891	1.9.3.1	NA
16	0.060	1vdkA	0.637	2.70	0.079	0.855	4.2.1.2	NA
17	0.060	1yfmA	0.633	2.76	0.109	0.855	4.2.1.2	NA
18	0.060	2b5uA	0.610	2.50	0.055	0.764	3.1.-.-	NA
19	0.060	1c3cA	0.617	3.01	0.093	0.882	4.3.2.2	NA
20	0.060	2occN	0.606	3.36	0.079	0.900	1.9.3.1	31,46,49
21	0.060	3e04D	0.614	3.03	0.079	0.855	4.2.1.2	70
22	0.060	1yfeA	0.629	3.28	0.089	0.882	4.2.1.2	NA
23	0.060	3czoB	0.616	3.13	0.063	0.864	4.3.1.3	NA
24	0.060	2fonB	0.660	3.89	0.102	0.982	1.3.3.6	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	0.27	0.711	0.92	0.32	0.75	4kxrA	GO:0005576 GO:0009405
1	0.25	0.499	2.72	0.05	0.64	3k9aA
2	0.24	0.782	2.27	0.09	0.99	4wpcB	GO:0005096 GO:0005546 GO:0005737 GO:0005933 GO:0007165 GO:0007231 GO:0010314 GO:0010447 GO:0030479 GO:0032266 GO:0043547 GO:0070273 GO:0080025
3	0.23	0.802	2.05	0.10	0.99	3pltA	GO:0005737 GO:0005938 GO:0006469 GO:0006897 GO:0008289 GO:0009408 GO:0032126
4	0.23	0.785	2.33	0.06	1.00	5c1fA	GO:0001786 GO:0005547 GO:0005737 GO:0005826 GO:0005829 GO:0005856 GO:0007049 GO:0007067 GO:0051301 GO:0070273 GO:1903475
5	0.23	0.789	2.37	0.06	0.99	2v0oA	GO:0001786 GO:0005546 GO:0005886 GO:0005905 GO:0006897 GO:0010324 GO:0016020 GO:0030136 GO:0035091 GO:0048268 GO:0072583 GO:0072659
6	0.22	0.714	2.51	0.13	0.95	4nqiD	GO:0000281 GO:0000331 GO:0001891 GO:0005885 GO:0005905 GO:0006909 GO:0007009 GO:0009992 GO:0010324 GO:0031150 GO:0035091 GO:0042803 GO:0045335 GO:0046847 GO:0071476 GO:0072583
7	0.19	0.469	2.58	0.03	0.65	3p30A
8	0.16	0.552	2.15	0.07	0.69	3wfvA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
9	0.15	0.737	2.66	0.11	0.99	2d1lA	GO:0001701 GO:0002230 GO:0003779 GO:0003785 GO:0005102 GO:0005737 GO:0005856 GO:0005912 GO:0007009 GO:0007015 GO:0007399 GO:0007517 GO:0010960 GO:0015629 GO:0030036 GO:0030041 GO:0030282 GO:0032233 GO:0034334 GO:0042802 GO:0050680 GO:0051015 GO:0061333 GO:0071498 GO:0072001 GO:0072102 GO:0072160 GO:0098792 GO:2001013
10	0.14	0.482	2.47	0.12	0.62	3cp1A	GO:0005198 GO:0019031
11	0.14	0.651	2.89	0.06	0.91	4h8sC	GO:0005634 GO:0005737 GO:0005768 GO:0007049 GO:0007165 GO:0008283 GO:0010008 GO:0016020 GO:0016581 GO:0031901 GO:0070062
12	0.14	0.731	2.66	0.12	1.00	1y2oA	GO:0001726 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005913 GO:0007009 GO:0007409 GO:0008022 GO:0008093 GO:0008286 GO:0008360 GO:0009617 GO:0014069 GO:0015629 GO:0016020 GO:0016358 GO:0030141 GO:0030165 GO:0030175 GO:0030838 GO:0032956 GO:0038096 GO:0042802 GO:0042995 GO:0043005 GO:0043025 GO:0043197 GO:0048010 GO:0048167 GO:0051017 GO:0051764 GO:0061003 GO:0070062 GO:0070064 GO:0097481 GO:0098609 GO:0098641 GO:2000251
13	0.11	0.536	2.70	0.06	0.73	1qbzA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
14	0.10	0.596	4.05	0.08	0.97	2q13A	GO:0005634 GO:0005737 GO:0005768 GO:0005829 GO:0007049 GO:0007165 GO:0008283 GO:0008286 GO:0010008 GO:0012506 GO:0016020 GO:0016581 GO:0031901 GO:0042802 GO:0043422 GO:0046324 GO:0070062 GO:0090003 GO:0097192
15	0.09	0.793	2.22	0.10	1.00	4ckgA	GO:0005096 GO:0005768 GO:0006810 GO:0015031 GO:0016020 GO:0043547 GO:0046872 GO:0055038
16	0.07	0.437	3.87	0.11	0.70	1zl9A	GO:0004364 GO:0016740 GO:0045087
17	0.07	0.426	3.45	0.02	0.65	1i1iP	GO:0004222 GO:0005737 GO:0005739 GO:0005758 GO:0005829 GO:0006508 GO:0006518 GO:0008233 GO:0008237 GO:0016787 GO:0046872 GO:0070012
18	0.07	0.765	2.36	0.11	0.98	1i49A	GO:0001726 GO:0005525 GO:0005737 GO:0005829 GO:0005886 GO:0005913 GO:0005938 GO:0006928 GO:0007264 GO:0019904 GO:0030032 GO:0030036 GO:0030742 GO:0031529 GO:0032588 GO:0034315 GO:0048365 GO:0070273 GO:0098609 GO:0098641
19	0.07	0.448	4.42	0.13	0.74	2h1yB	GO:0003824 GO:0004314 GO:0008152 GO:0016740 GO:0016746
20	0.06	0.501	3.60	0.12	0.73	3w8sA	GO:0016740
21	0.06	0.447	3.97	0.04	0.71	2o36A	GO:0004222 GO:0005737 GO:0005758 GO:0006508 GO:0006518 GO:0008233 GO:0008237 GO:0016787 GO:0042277 GO:0046872
22	0.06	0.440	2.64	0.05	0.52	3oa7A	GO:0003677 GO:0005200 GO:0005737 GO:0005816 GO:0005824 GO:0005856 GO:0007020 GO:0007049 GO:0007052 GO:0019076 GO:0030435 GO:0046806 GO:0051301 GO:0051321
23	0.06	0.312	4.34	0.09	0.47	4h6dE	GO:0009228 GO:0009229
24	0.06	0.403	3.80	0.09	0.63	2frhA	GO:0003677 GO:0005737 GO:0006351 GO:0006355 GO:0009405 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0043168	GO:1902936	GO:0030695	GO:0008047	GO:0072341	GO:0070273
GO-Score	0.48	0.48	0.48	0.48	0.46	0.42
Biological Processes	GO:0051704	GO:0044700	GO:0051345	GO:0043087	GO:0007154	GO:0071470	GO:0009268	GO:0045859	GO:0033673	GO:0016192	GO:0009266	GO:0001933	GO:1902407	GO:0000280	GO:0000915
GO-Score	0.54	0.48	0.48	0.48	0.48	0.48	0.48	0.47	0.47	0.47	0.47	0.47	0.46	0.46	0.46
Cellular Component	GO:0030864	GO:0061645	GO:0070938	GO:0032155
GO-Score	0.48	0.48	0.46	0.46

(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 Rv1214c

[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]